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BSE-PES/Data/diatomics/F2/QZ-FC/f2_f2-16.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Jan 22 20:04:35 2020
Host name : nazare092.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
.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 1.600
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: N2/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 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 0.80000000 Isotope 1
The following elements were found: X Y Z
SYMGRP: Point group information
-------------------------------
@ Full point group is: D(oo,h)
@ Represented as: D2h
@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
Reflection in the xy-plane
* Group multiplication table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
E | E C2z C2y C2x i Oxy Oxz Oyz
C2z | C2z E C2x C2y Oxy i Oyz Oxz
C2y | C2y C2x E C2z Oxz Oyz i Oxy
C2x | C2x C2y C2z E Oyz Oxz Oxy i
i | i Oxy Oxz Oyz E C2z C2y C2x
Oxy | Oxy i Oyz Oxz C2z E C2x C2y
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
Oyz | Oyz Oxz Oxy i C2x C2y C2z E
* Character table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
Ag | 1 1 1 1 1 1 1 1
B3u | 1 -1 -1 1 -1 1 1 -1
B2u | 1 -1 1 -1 -1 1 -1 1
B1g | 1 1 -1 -1 1 1 -1 -1
B1u | 1 1 -1 -1 -1 -1 1 1
B2g | 1 -1 1 -1 1 -1 1 -1
B3g | 1 -1 -1 1 1 -1 -1 1
Au | 1 1 1 1 -1 -1 -1 -1
* Direct product table
| Ag B3u B2u B1g B1u B2g B3g Au
-----+----------------------------------------
Ag | Ag B3u B2u B1g B1u B2g B3g Au
B3u | B3u Ag B1g B2u B2g B1u Au B3g
B2u | B2u B1g Ag B3u B3g Au B1u B2g
B1g | B1g B2u B3u Ag Au B3g B2g B1u
B1u | B1u B2g B3g Au Ag B3u B2u B1g
B2g | B2g B1u Au B3g B3u Ag B1g B2u
B3g | B3g Au B1u B2g B2u B1g Ag B3u
Au | Au B3g B2g B1u B1g B2u B3u Ag
Isotopic Masses
---------------
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 0.8000000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.8000000000
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
Symmetry Ag ( 1)
1 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: 0.846684 0.000000
Max interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F _2 F _1 0.846684
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 6.809721 0.000000 1.000000 0.000000
IC 6.809721 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 74214.35 MHz ( 2.475524 cm-1)
@ Nuclear repulsion energy : 50.625000000000 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 2.61 seconds
Total CPU time used in HERMIT: 2.80 seconds
Total wall time used in HERMIT: 0.74 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
-26.441656 -2.189683 -0.683623
Huckel EHT eigenvalues for symmetry : 2
-0.925118
Huckel EHT eigenvalues for symmetry : 3
-0.925118
Huckel EHT eigenvalues for symmetry : 5
-26.426873 -1.293692 -0.334873
Huckel EHT eigenvalues for symmetry : 6
-0.534882
Huckel EHT eigenvalues for symmetry : 7
-0.534882
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 20:04:36 2020
Host name : nazare092.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 0.24 seconds
WALL time used in FORMSUP is 0.24 seconds
@ 1 -197.247875123 5.51D+00 -1.97D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.975030
@ MULPOP F _1 -0.00; F _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -197.947032949 1.32D+00 -6.99D-01 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.967974
@ MULPOP F _1 0.00; F _2 0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -198.000626032 3.84D-01 -5.36D-02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.980185
@ MULPOP F _1 0.00; F _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -198.005682632 7.45D-02 -5.06D-03 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.976327
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 5 -198.005979320 8.94D-03 -2.97D-04 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.977000
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 6 -198.005983377 8.71D-04 -4.06D-06 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.976926
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -198.005983425 1.59D-04 -4.80D-08 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.976931
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 8 -198.005983427 1.32D-05 -1.48D-09 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.976930
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 9 -198.005983427 8.60D-07 -1.16D-11 3 1 1 0 2 1 1 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -198.005983426628 8.60D-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 -26.37936258 -2.48420444 -1.01263329 0.46964233 0.60223716
1.31881743 1.79366270 2.03049643 2.77219572 4.22966847
4.55162426 5.09250286 5.15628647 5.64857550 7.69579601
11.00507217 11.50621348 11.64728820 12.53065256 13.62691724
14.83709663 15.11992153 15.35059380
2 B3u -1.14206175 0.50520407 1.76350204 2.03078908 4.07593719
4.52166004 5.05777197 6.08017056 10.97549639 12.28129180
14.41784262 14.99914243 15.22624964 17.14205345 30.94436082
33.84360923
3 B2u -1.14206175 0.50520407 1.76350204 2.03078908 4.07593719
4.52166004 5.05777197 6.08017056 10.97549639 12.28129180
14.41784262 14.99914243 15.22624964 17.14205345 30.94436082
33.84360923
4 B1g 1.31881751 4.22966847 5.15628651 11.50621348 11.64728818
14.83709691 15.35059345 31.07658264
5 B1u -26.37543095 -1.27769983 0.40665566 1.02202280 1.28777702
1.93480752 1.99795002 2.66966522 3.95570920 5.34820977
5.52631210 5.62436579 6.14916496 6.86170753 9.47378945
11.49064797 12.19554947 14.48867091 14.75819180 15.14918670
15.32948677 16.96355432
6 B2g -0.42155656 0.69993175 2.16861176 2.63749830 4.89556636
4.93091307 5.60484889 8.13013985 12.75992568 13.58157310
14.74456969 15.30989796 15.73499932 20.87113103 31.97882452
36.32602938
7 B3g -0.42155656 0.69993175 2.16861176 2.63749830 4.89556636
4.93091307 5.60484889 8.13013985 12.75992568 13.58157310
14.74456969 15.30989796 15.73499932 20.87113103 31.97882452
36.32602938
8 Au 1.93480769 5.34820979 6.14916491 12.19554947 14.48867092
15.32948674 16.96355427 31.52623872
E(LUMO) : 0.40665566 au (symmetry 5)
- E(HOMO) : -0.42155656 au (symmetry 7)
------------------------------------------
gap : 0.82821222 au
NOTE: MOLECULAR ORBITALS ARE NOT CANONICAL HARTREE-FOCK ORBITALS
Largest off-diagonal Fock matrix element is 8.60D-04
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.632 0.340
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -198.005983426628
@ Nuclear repulsion: 50.625000000000
@ Electronic energy: -248.630983426628
@ Final gradient norm: 0.000000859898
Date and time (Linux) : Wed Jan 22 20:04:36 2020
Host name : nazare092.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 22Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (Ag )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7087 -0.0120 0.0019 0.0838 -0.0099 0.0000 0.1265
2 F :s 0.0091 0.6308 0.2629 0.0631 0.0084 0.0000 0.7620
3 F :s -0.0001 0.0123 -0.0331 -0.8566 0.3240 -0.0000 -1.7754
4 F :s -0.0024 -0.0894 0.0634 0.0790 0.0042 0.0000 1.3398
5 F :s -0.0029 -0.1244 0.1984 2.9689 -0.4162 0.0000 2.5629
6 F :pz -0.0131 -0.3664 0.6826 -0.1793 -0.1194 0.0000 -0.2158
7 F :pz 0.0065 -0.0086 -0.0025 0.1798 0.2859 -0.0000 -0.3880
8 F :pz 0.0071 0.1221 -0.0813 -0.8396 -1.6931 -0.0000 2.6097
9 F :pz 0.0030 0.0803 -0.0853 0.2705 1.6964 -0.0000 -1.2463
10 F :dxx -0.0006 -0.0007 0.0020 -0.0306 0.0049 -0.0058 -0.0535
11 F :dyy -0.0006 -0.0007 0.0020 -0.0306 0.0049 0.0058 -0.0535
12 F :dzz -0.0002 0.0039 -0.0035 -0.0298 0.0013 -0.0000 -0.0160
13 F :dxx 0.0002 -0.0073 0.0051 -0.0576 0.0089 -0.0247 -0.1186
14 F :dyy 0.0002 -0.0073 0.0051 -0.0576 0.0089 0.0247 -0.1186
15 F :dzz -0.0005 0.0270 -0.0240 -0.0687 0.0902 -0.0000 -0.2444
16 F :dxx -0.0001 -0.0000 -0.0091 -0.5607 0.1912 -0.3027 -1.0696
17 F :dyy -0.0001 -0.0000 -0.0091 -0.5607 0.1912 0.3027 -1.0696
18 F :dzz 0.0001 0.0078 -0.0234 -0.5668 0.0440 -0.0000 -0.3558
22 F :fxxz -0.0002 -0.0046 0.0009 0.0859 0.1655 0.0004 -0.2197
23 F :fyyz -0.0002 -0.0046 0.0009 0.0859 0.1655 -0.0004 -0.2197
24 F :fzzz -0.0003 -0.0084 0.0040 0.0871 0.2017 0.0000 -0.3421
25 F :g500 -0.0001 0.0005 -0.0002 -0.0102 0.0027 0.0060 -0.0180
26 F :g500 -0.0002 0.0009 -0.0005 -0.0203 0.0054 -0.0000 -0.0361
27 F :g500 -0.0001 -0.0006 0.0006 -0.0206 0.0055 0.0046 -0.0385
28 F :g500 -0.0001 0.0005 -0.0002 -0.0102 0.0027 -0.0060 -0.0180
29 F :g500 -0.0001 -0.0006 0.0006 -0.0206 0.0055 -0.0046 -0.0385
Orbital 8 9 10 11 12 13
1 F :s -0.1797 -0.0619 -0.0000 0.1717 -0.3494 -0.0000
2 F :s -1.0399 -0.2786 -0.0000 0.4053 -0.7565 -0.0000
3 F :s 1.4929 0.2326 0.0000 -4.0693 4.1437 0.0000
4 F :s -2.2694 -3.6543 -0.0000 5.1811 -7.5556 -0.0000
5 F :s -2.3013 0.6219 -0.0000 2.0083 -2.1107 -0.0000
6 F :pz -0.4893 0.0963 -0.0000 -0.0464 0.2653 -0.0000
7 F :pz -0.6721 2.5865 0.0000 -0.1173 -0.2249 0.0000
8 F :pz 3.6338 -9.1650 0.0000 3.2693 2.4812 0.0000
9 F :pz -0.7619 -0.1864 -0.0000 -0.9587 -0.5098 0.0000
10 F :dxx 0.0534 0.0126 -0.0250 -0.0743 0.1451 -0.0656
11 F :dyy 0.0534 0.0126 0.0250 -0.0743 0.1451 0.0656
12 F :dzz 0.0713 0.0619 0.0000 -0.0529 0.1588 0.0000
13 F :dxx 0.1137 0.0648 -0.0161 -0.1847 0.3598 -0.0217
14 F :dyy 0.1137 0.0648 0.0161 -0.1847 0.3598 0.0217
15 F :dzz 0.0223 -0.3663 0.0000 -0.9181 0.0339 0.0000
16 F :dxx 0.7383 -0.3875 0.1521 -1.1769 1.0014 0.1755
17 F :dyy 0.7383 -0.3875 -0.1521 -1.1769 1.0014 -0.1755
18 F :dzz 1.2731 1.8639 0.0000 -0.1691 1.5770 0.0000
19 F :fxxz -0.0203 0.0205 -0.0211 -0.0309 -0.0376 0.0197
20 F :fyyz -0.0203 0.0205 0.0211 -0.0309 -0.0376 -0.0197
21 F :fzzz -0.0148 0.0558 0.0000 -0.0052 -0.0193 -0.0000
22 F :fxxz -0.3537 1.0906 0.2750 -0.3528 -0.3383 -0.1649
23 F :fyyz -0.3537 1.0906 -0.2750 -0.3528 -0.3383 0.1649
24 F :fzzz -0.4401 0.8659 -0.0000 -0.6900 -0.5335 -0.0000
25 F :g500 0.0187 0.0040 -0.0181 -0.0335 0.0495 -0.0427
26 F :g500 0.0375 0.0080 0.0000 -0.0670 0.0991 0.0000
27 F :g500 0.0372 0.0183 -0.0127 -0.0714 0.1020 -0.0514
28 F :g500 0.0187 0.0040 0.0181 -0.0335 0.0495 0.0427
29 F :g500 0.0372 0.0183 0.0127 -0.0714 0.1020 0.0514
30 F :g500 0.0286 0.0415 0.0000 0.0110 0.0719 -0.0000
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.6857 -0.2495 0.0316 -0.6829 0.0000 0.3496 -0.5490
2 F :px 0.0002 0.4479 -0.3408 -1.5193 0.0000 0.0806 1.2506
3 F :px -0.0338 -2.1554 1.7074 6.5114 0.0000 -0.1036 -6.8470
4 F :px -0.0867 0.9900 -0.2918 -0.6131 -0.0000 -0.0703 0.6575
5 F :dxz -0.0065 0.0053 0.0129 0.0009 0.0000 0.1158 0.0253
6 F :dxz -0.0257 0.0130 0.0636 0.0156 0.0000 0.0834 0.0554
7 F :dxz -0.0171 0.0059 0.7458 -0.1017 0.0000 -0.5068 -0.0464
8 F :fxxx -0.0003 0.0120 -0.0057 -0.0311 0.0128 -0.0095 0.0710
9 F :fxyy -0.0003 0.0120 -0.0057 -0.0311 -0.0384 -0.0095 0.0710
10 F :fxzz 0.0035 0.0105 -0.0073 -0.0364 0.0000 -0.0106 0.0748
11 F :fxxx -0.0002 0.2298 -0.1588 -0.7246 -0.1354 -0.0183 1.0546
12 F :fxyy -0.0002 0.2298 -0.1588 -0.7246 0.4062 -0.0183 1.0546
13 F :fxzz 0.0065 0.2230 -0.1677 -0.7229 -0.0000 -0.1422 0.9414
14 F :g500 0.0002 0.0011 -0.0176 0.0005 0.0013 0.0796 0.0124
15 F :g500 0.0002 0.0011 -0.0176 0.0005 -0.0039 0.0796 0.0124
16 F :g500 -0.0009 0.0008 -0.0085 0.0033 -0.0000 0.0590 0.0102
Orbital 8 9 10 11
1 F :px 0.0368 0.0000 -1.6531 4.8898
2 F :px 0.5550 0.0000 0.7771 -2.3628
3 F :px -0.7478 -0.0000 1.3298 -5.3710
4 F :px -0.0175 0.0000 0.3659 -0.9929
5 F :dxz -0.0745 0.0000 0.0775 0.0509
6 F :dxz -0.0779 -0.0000 -1.2230 -1.2747
7 F :dxz 0.5910 -0.0000 -0.1867 -0.0685
8 F :fxxx -0.0154 0.0094 -0.0713 0.0135
9 F :fxyy -0.0154 -0.0282 -0.0713 0.0135
10 F :fxzz 0.0520 -0.0000 0.1872 0.1434
11 F :fxxx 0.2796 -0.0226 -0.0965 0.5281
12 F :fxyy 0.2796 0.0678 -0.0965 0.5281
13 F :fxzz -0.4991 0.0000 -0.1272 0.5158
14 F :g500 -0.0600 -0.1305 0.2829 0.1867
15 F :g500 -0.0600 0.3914 0.2829 0.1867
16 F :g500 -0.0591 0.0000 0.0322 0.1388
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.6857 -0.2495 0.0316 -0.6829 0.0000 0.3496 -0.5490
2 F :py 0.0002 0.4479 -0.3408 -1.5193 -0.0000 0.0806 1.2506
3 F :py -0.0338 -2.1554 1.7074 6.5114 0.0000 -0.1036 -6.8470
4 F :py -0.0867 0.9900 -0.2918 -0.6131 -0.0000 -0.0703 0.6575
5 F :dyz -0.0065 0.0053 0.0129 0.0009 0.0000 0.1158 0.0253
6 F :dyz -0.0257 0.0130 0.0636 0.0156 0.0000 0.0834 0.0554
7 F :dyz -0.0171 0.0059 0.7458 -0.1017 0.0000 -0.5068 -0.0464
8 F :fxxy -0.0003 0.0120 -0.0057 -0.0311 -0.0384 -0.0095 0.0710
9 F :fyyy -0.0003 0.0120 -0.0057 -0.0311 0.0128 -0.0095 0.0710
10 F :fyzz 0.0035 0.0105 -0.0073 -0.0364 0.0000 -0.0106 0.0748
11 F :fxxy -0.0002 0.2298 -0.1588 -0.7246 0.4062 -0.0183 1.0546
12 F :fyyy -0.0002 0.2298 -0.1588 -0.7246 -0.1354 -0.0183 1.0546
13 F :fyzz 0.0065 0.2230 -0.1677 -0.7229 -0.0000 -0.1422 0.9414
14 F :g500 0.0002 0.0011 -0.0176 0.0005 -0.0039 0.0796 0.0124
15 F :g500 0.0002 0.0011 -0.0176 0.0005 0.0013 0.0796 0.0124
16 F :g500 -0.0009 0.0008 -0.0085 0.0033 -0.0000 0.0590 0.0102
Orbital 8 9 10 11
1 F :py 0.0368 0.0000 -1.6531 4.8898
2 F :py 0.5550 -0.0000 0.7771 -2.3628
3 F :py -0.7478 -0.0000 1.3298 -5.3710
4 F :py -0.0175 0.0000 0.3659 -0.9929
5 F :dyz -0.0745 0.0000 0.0775 0.0509
6 F :dyz -0.0779 -0.0000 -1.2230 -1.2747
7 F :dyz 0.5910 0.0000 -0.1867 -0.0685
8 F :fxxy -0.0154 -0.0282 -0.0713 0.0135
9 F :fyyy -0.0154 0.0094 -0.0713 0.0135
10 F :fyzz 0.0520 -0.0000 0.1872 0.1434
11 F :fxxy 0.2796 0.0678 -0.0965 0.5281
12 F :fyyy 0.2796 -0.0226 -0.0965 0.5281
13 F :fyzz -0.4991 0.0000 -0.1272 0.5158
14 F :g500 -0.0600 0.3914 0.2829 0.1867
15 F :g500 -0.0600 -0.1305 0.2829 0.1867
16 F :g500 -0.0591 0.0000 0.0322 0.1388
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :dxy 0.0116 -0.0501 0.1313 -0.0000 -0.0297 -0.1760 -0.0312
2 F :dxy 0.0496 -0.0321 0.0429 0.0000 0.0362 3.9885 0.3494
3 F :dxy 0.6054 0.3042 -0.3509 0.0000 0.0725 0.0930 -0.0093
4 F :fxyz -0.0041 -0.0423 -0.0394 0.0000 -0.2277 -0.0687 0.7919
5 F :fxyz -0.0009 0.5500 0.3297 -0.0000 0.1427 0.0028 -0.3340
6 F :g500 -0.0121 -0.0361 0.0854 -0.1994 -0.0858 -0.5036 -0.0822
7 F :g500 -0.0121 -0.0361 0.0854 0.1994 -0.0858 -0.5036 -0.0822
8 F :g500 -0.0092 -0.0254 0.1029 -0.0000 0.3584 -0.5014 0.1267
Orbital 8
1 F :dxy -3.7864
2 F :dxy 15.3404
3 F :dxy -0.4219
4 F :fxyz -0.0156
5 F :fxyz 0.0215
6 F :g500 -1.6404
7 F :g500 -1.6404
8 F :g500 -1.6291
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7086 -0.0028 -0.0139 0.1044 0.0212 0.0000 -0.0653
2 F :s 0.0075 0.6434 -0.2663 0.2828 -0.3571 0.0000 -0.1880
3 F :s 0.0004 0.0030 0.3747 -1.3830 -0.7893 -0.0000 0.2809
4 F :s -0.0020 0.0283 -3.1467 -5.0748 5.3517 0.0000 16.1263
5 F :s -0.0035 0.0929 -8.5443 20.0416 11.0004 -0.0000 -1.8387
6 F :pz -0.0130 0.2970 -0.0406 -0.2332 0.5268 0.0000 -0.8933
7 F :pz 0.0085 -0.0019 -0.3563 -0.4076 0.6201 0.0000 1.8467
8 F :pz 0.0035 -0.0612 4.4402 3.3997 -7.5040 -0.0000 -19.5665
9 F :pz 0.0033 -0.0458 3.5182 -4.3972 -3.3947 0.0000 -0.5933
10 F :dxx -0.0006 0.0025 0.0080 -0.0381 -0.0246 0.0012 0.0137
11 F :dyy -0.0006 0.0025 0.0080 -0.0381 -0.0246 -0.0012 0.0137
12 F :dzz 0.0000 -0.0008 -0.0047 -0.0435 0.0135 -0.0000 0.0516
13 F :dxx 0.0005 0.0019 0.0216 -0.0950 -0.0626 0.0387 0.0312
14 F :dyy 0.0005 0.0019 0.0216 -0.0950 -0.0626 -0.0387 0.0312
15 F :dzz -0.0019 -0.0024 -0.0037 -0.1675 0.0141 -0.0000 0.2131
16 F :dxx 0.0003 0.0080 0.2310 -1.5249 -0.5379 0.5361 1.0409
17 F :dyy 0.0003 0.0080 0.2310 -1.5249 -0.5379 -0.5361 1.0409
18 F :dzz 0.0004 -0.0029 -0.7968 -2.1763 1.4239 -0.0000 5.0138
19 F :fxxz -0.0003 0.0001 -0.0049 -0.0041 0.0089 0.0043 0.0258
20 F :fyyz -0.0003 0.0001 -0.0049 -0.0041 0.0089 -0.0043 0.0258
21 F :fzzz -0.0002 0.0007 0.0013 0.0060 -0.0025 -0.0000 -0.0102
22 F :fxxz 0.0001 0.0028 -0.2084 -0.1783 0.3562 -0.0344 0.9575
23 F :fyyz 0.0001 0.0028 -0.2084 -0.1783 0.3562 0.0344 0.9575
24 F :fzzz 0.0003 0.0040 -0.1000 -0.1137 0.1637 0.0000 0.5543
25 F :g500 -0.0001 0.0004 0.0053 -0.0139 -0.0109 -0.0098 -0.0016
26 F :g500 -0.0002 0.0007 0.0105 -0.0279 -0.0219 -0.0000 -0.0032
27 F :g500 -0.0000 0.0004 0.0020 -0.0266 -0.0058 -0.0041 0.0200
28 F :g500 -0.0001 0.0004 0.0053 -0.0139 -0.0109 0.0098 -0.0016
29 F :g500 -0.0000 0.0004 0.0020 -0.0266 -0.0058 0.0041 0.0200
30 F :g500 0.0000 0.0000 -0.0112 -0.0210 0.0186 -0.0000 0.0562
Orbital 8 9 10 11 12
1 F :s -0.2228 -0.0141 0.0000 -0.0333 -0.3829
2 F :s -1.3754 -0.0896 0.0000 -0.1978 -0.7772
3 F :s 3.3826 -0.8019 -0.0000 -0.8577 7.7655
4 F :s -3.9569 33.2821 0.0000 -12.8026 -11.4487
5 F :s -21.9931 3.1418 0.0000 5.3816 -16.4622
6 F :pz 0.1238 0.5962 0.0000 0.6190 0.0132
7 F :pz 0.0417 6.2813 0.0000 -6.0659 0.3759
8 F :pz 3.5425 -49.6862 -0.0000 30.1428 0.6434
9 F :pz 4.4978 -1.9068 -0.0000 -1.0135 2.8498
10 F :dxx 0.0833 -0.0173 -0.0690 0.0037 0.1781
11 F :dyy 0.0833 -0.0173 0.0690 0.0037 0.1781
12 F :dzz 0.0602 0.0628 -0.0000 0.0073 0.1701
13 F :dxx 0.2416 -0.0586 -0.0260 -0.0047 0.5892
14 F :dyy 0.2416 -0.0586 0.0260 -0.0047 0.5892
15 F :dzz 0.2814 0.4403 -0.0000 -0.4556 0.7854
16 F :dxx 2.6417 1.3599 0.4667 -1.9232 2.9672
17 F :dyy 2.6417 1.3599 -0.4667 -1.9232 2.9672
18 F :dzz 1.1169 8.8645 0.0000 -4.5928 2.2097
19 F :fxxz 0.0000 0.0844 0.0202 -0.0863 0.0004
20 F :fyyz 0.0000 0.0844 -0.0202 -0.0863 0.0004
21 F :fzzz -0.0091 -0.0219 0.0000 0.0090 -0.0162
22 F :fxxz -0.0865 2.8949 -0.2879 -2.0655 0.1739
23 F :fyyz -0.0865 2.8949 0.2879 -2.0655 0.1739
24 F :fzzz 0.0191 2.0435 0.0000 -2.4026 0.0982
25 F :g500 0.0354 -0.0188 -0.0454 -0.0052 0.0731
26 F :g500 0.0709 -0.0376 -0.0000 -0.0103 0.1462
27 F :g500 0.0515 0.0106 -0.0233 0.0060 0.1242
28 F :g500 0.0354 -0.0188 0.0454 -0.0052 0.0731
29 F :g500 0.0515 0.0106 0.0233 0.0060 0.1242
30 F :g500 0.0159 0.1105 -0.0000 -0.0195 0.0673
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.7745 -0.3571 0.5774 0.2266 0.4675 -0.0000 -0.4863
2 F :px 0.0050 0.5812 1.1240 2.4442 -1.0314 -0.0000 1.9891
3 F :px 0.0238 -2.4905 -3.5390 -12.0401 2.1264 0.0000 -11.8693
4 F :px 0.1738 2.3120 1.6532 0.1695 -1.3314 0.0000 0.3810
5 F :dxz 0.0023 -0.0069 -0.0359 0.0333 0.0443 -0.0000 0.0231
6 F :dxz 0.0054 0.0218 0.0448 -0.0608 -0.3312 0.0000 -0.1602
7 F :dxz -0.0034 -0.2196 -1.8138 3.2599 2.3845 -0.0000 2.7366
8 F :fxxx 0.0005 0.0115 0.0222 0.0265 -0.0437 0.0142 0.0600
9 F :fxyy 0.0005 0.0115 0.0222 0.0265 -0.0437 -0.0425 0.0600
10 F :fxzz 0.0000 0.0097 0.0143 0.0301 -0.0315 -0.0000 0.0699
11 F :fxxx 0.0030 0.2601 0.4719 1.0587 -0.5450 -0.1723 1.3646
12 F :fxyy 0.0030 0.2601 0.4719 1.0587 -0.5450 0.5168 1.3646
13 F :fxzz 0.0033 0.3193 0.7856 0.6029 -1.5590 -0.0000 0.3410
14 F :g500 -0.0002 -0.0032 -0.0107 0.0036 0.0321 0.0003 0.0082
15 F :g500 -0.0002 -0.0032 -0.0107 0.0036 0.0321 -0.0010 0.0082
16 F :g500 0.0000 -0.0079 -0.0396 0.0594 0.1171 -0.0000 0.0832
Orbital 8 9 10 11
1 F :px -0.0803 2.3985 -0.0000 4.1413
2 F :px -0.3281 -0.6697 -0.0000 -1.6388
3 F :px -1.8834 -1.5533 -0.0000 -6.6415
4 F :px -0.5082 -0.0357 -0.0000 -0.8956
5 F :dxz 0.3447 -0.1714 0.0000 -0.0762
6 F :dxz -0.1042 -0.1928 -0.0000 1.6840
7 F :dxz 2.2348 -1.4787 0.0000 0.8770
8 F :fxxx -0.0161 0.0488 0.0107 -0.0268
9 F :fxyy -0.0161 0.0488 -0.0322 -0.0268
10 F :fxzz 0.0125 0.0225 0.0000 0.1606
11 F :fxxx 0.0125 0.2423 0.0312 0.6366
12 F :fxyy 0.0125 0.2423 -0.0935 0.6366
13 F :fxzz -1.4206 1.2006 -0.0000 0.1888
14 F :g500 0.1970 0.0861 -0.1692 -0.2546
15 F :g500 0.1970 0.0861 0.5075 -0.2546
16 F :g500 0.2565 -0.4077 0.0000 -0.0532
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.7745 -0.3571 0.5774 0.2266 0.4675 -0.0000 -0.4863
2 F :py 0.0050 0.5812 1.1240 2.4442 -1.0314 -0.0000 1.9891
3 F :py 0.0238 -2.4905 -3.5390 -12.0401 2.1264 0.0000 -11.8693
4 F :py 0.1738 2.3120 1.6532 0.1695 -1.3314 0.0000 0.3810
5 F :dyz 0.0023 -0.0069 -0.0359 0.0333 0.0443 -0.0000 0.0231
6 F :dyz 0.0054 0.0218 0.0448 -0.0608 -0.3312 0.0000 -0.1602
7 F :dyz -0.0034 -0.2196 -1.8138 3.2599 2.3845 -0.0000 2.7366
8 F :fxxy 0.0005 0.0115 0.0222 0.0265 -0.0437 -0.0425 0.0600
9 F :fyyy 0.0005 0.0115 0.0222 0.0265 -0.0437 0.0142 0.0600
10 F :fyzz 0.0000 0.0097 0.0143 0.0301 -0.0315 -0.0000 0.0699
11 F :fxxy 0.0030 0.2601 0.4719 1.0587 -0.5450 0.5168 1.3646
12 F :fyyy 0.0030 0.2601 0.4719 1.0587 -0.5450 -0.1723 1.3646
13 F :fyzz 0.0033 0.3193 0.7856 0.6029 -1.5590 -0.0000 0.3410
14 F :g500 -0.0002 -0.0032 -0.0107 0.0036 0.0321 -0.0010 0.0082
15 F :g500 -0.0002 -0.0032 -0.0107 0.0036 0.0321 0.0003 0.0082
16 F :g500 0.0000 -0.0079 -0.0396 0.0594 0.1171 -0.0000 0.0832
Orbital 8 9 10 11
1 F :py -0.0803 2.3985 -0.0000 4.1413
2 F :py -0.3281 -0.6697 -0.0000 -1.6388
3 F :py -1.8834 -1.5533 0.0000 -6.6415
4 F :py -0.5082 -0.0357 -0.0000 -0.8956
5 F :dyz 0.3447 -0.1714 0.0000 -0.0762
6 F :dyz -0.1042 -0.1928 -0.0000 1.6840
7 F :dyz 2.2348 -1.4787 0.0000 0.8770
8 F :fxxy -0.0161 0.0488 -0.0322 -0.0268
9 F :fyyy -0.0161 0.0488 0.0107 -0.0268
10 F :fyzz 0.0125 0.0225 0.0000 0.1606
11 F :fxxy 0.0125 0.2423 -0.0935 0.6366
12 F :fyyy 0.0125 0.2423 0.0312 0.6366
13 F :fyzz -1.4206 1.2006 -0.0000 0.1888
14 F :g500 0.1970 0.0861 0.5075 -0.2546
15 F :g500 0.1970 0.0861 -0.1692 -0.2546
16 F :g500 0.2565 -0.4077 0.0000 -0.0532
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :dxy 0.0024 0.1381 -0.1028 -0.0000 -0.0983 0.2065 -0.1608
2 F :dxy 0.0778 0.0513 0.0783 0.0000 2.9316 -2.5210 1.8866
3 F :dxy 1.0723 -0.9334 -0.4404 0.0000 0.4267 0.3510 -0.0924
4 F :fxyz 0.0086 -0.0405 -0.0754 -0.0000 0.1471 0.6146 0.5795
5 F :fxyz -0.0691 0.5759 1.2532 0.0000 -0.6012 -0.9237 0.3000
6 F :g500 -0.0197 0.0908 -0.0611 -0.2092 -0.4178 0.2839 -0.1843
7 F :g500 -0.0197 0.0908 -0.0611 0.2092 -0.4178 0.2839 -0.1843
8 F :g500 -0.0083 0.0466 -0.0868 -0.0000 0.0733 0.6870 -0.7955
Orbital 8
1 F :dxy -3.7958
2 F :dxy 15.3280
3 F :dxy -0.4914
4 F :fxyz 0.0235
5 F :fxyz -0.0327
6 F :g500 -1.6280
7 F :g500 -1.6280
8 F :g500 -1.6366
Total CPU time used in SIRIUS : 0.65 seconds
Total wall time used in SIRIUS : 0.35 seconds
Date and time (Linux) : Wed Jan 22 20:04:36 2020
Host name : nazare092.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 -26.3794
Freezing HF-orbital 71 of symmetry 5 and with orbital energy -26.3754
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 : -198.5326267039724542
Iter. 1: Coupled cluster CC2 energy : -198.5325946239952088
Iter. 2: Coupled cluster CC2 energy : -198.5345003355925826
Iter. 3: Coupled cluster CC2 energy : -198.5346986253357784
Iter. 4: Coupled cluster CC2 energy : -198.5346454304458916
Iter. 5: Coupled cluster CC2 energy : -198.5346432750621091
Iter. 6: Coupled cluster CC2 energy : -198.5346443705824981
Iter. 7: Coupled cluster CC2 energy : -198.5346444026023107
Iter. 8: Coupled cluster CC2 energy : -198.5346443766909204
Iter. 9: Coupled cluster CC2 energy : -198.5346443764708511
CC2 energy converged to within 0.10D-07 is -198.534644376471
Final 2-norm of the CC vector function: 1.77252585D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.0059834266
Total MP2 energy: -198.5326267040
Total CC2 energy: -198.5346443765
+--------------------------------------------+
! 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.113
Start vector guessed from diagonal
... selected element no.128
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 0.7374040241 20.0657842188
2 0.8094017054 22.0249407869
3 1.0722156138 29.1764710232
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.797240352333063
@@ 1 2 -197.725242671031651
@@ 1 3 -197.462428762664189
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.0658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3741 %
Double Excitation Contribution : 2.6259 %
||T1||/||T2|| : 6.0895
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 | | -0.695455 |
| 7 7 | 1 1 | 128 | | 0.695455 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.051077 |
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.051077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.197357
Printed all double excitations greater than 0.032410
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4831 %
Double Excitation Contribution : 3.5169 %
||T1||/||T2|| : 5.2378
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 | | 0.683607 |
| 7 7 | 1 1 | 128 | | 0.683607 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | -0.053779 |
| 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | -0.089041 |
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.053779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.196452
Printed all double excitations greater than 0.037507
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.1765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4869 %
Double Excitation Contribution : 3.5131 %
||T1||/||T2|| : 5.2407
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 | | 0.956171 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.043993 |
| 6 1 6 1 | 1 1 1 2 | 113 28 | 6356 | -0.059062 |
| 7 1 7 1 | 1 1 1 2 | 128 28 | 8156 | -0.059062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.196456
Printed all double excitations greater than 0.037486
--------------------------
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.113
Start vector guessed from diagonal
... selected element no.128
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 0.7018378724 19.0979799991
2 0.7226732902 19.6649405568
3 1.0135268753 27.5794692108
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.832806504067833
@@ 1 2 -197.811971086311360
@@ 1 3 -197.521117501174473
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.0980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1332 %
Double Excitation Contribution (+/-): 0.4123 % / 0.4544 %
||T1||/||T2|| : 10.6945
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 | | 0.692568 |
| 7 7 | 1 1 | 128 | | 0.692568 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.036480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.199131
Printed all double excitations greater than 0.018620
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0143 %
Double Excitation Contribution (+/-): 0.2911 % / 0.6946 %
||T1||/||T2|| : 10.0225
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 | | 0.699405 |
| 7 7 | 1 1 | 128 | | -0.699405 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.041887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.199012
Printed all double excitations greater than 0.019857
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.5795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8730 %
Double Excitation Contribution (+/-): 0.3854 % / 0.7416 %
||T1||/||T2|| : 9.3664
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 | | 0.957088 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 2 | 113 28 | (-) 6356 | -0.028366 |
| 7 1 7 1 | 1 1 1 2 | 128 28 | (-) 8156 | -0.028366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.198870
Printed all double excitations greater than 0.021232
*******************************************************************************
--------------------------
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 0.4693360011 12.7712822483
2 1.0024714441 27.2786356261
3 1.0975895890 29.8669320102
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.065308375413309
@@ 2 2 -197.532172932328649
@@ 2 3 -197.437054787506554
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3209 %
Double Excitation Contribution : 3.6791 %
||T1||/||T2|| : 5.1167
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 | | 0.976928 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | -0.039799 |
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.070403 |
| 1 5 2 5 | 17 15 1 1 | 47 99 | 11415 | -0.041580 |
| 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | -0.041944 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.083190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.196286
Printed all double excitations greater than 0.038362
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.2786 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1704 %
Double Excitation Contribution : 2.8296 %
||T1||/||T2|| : 5.8601
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 | | 0.887979 |
| 5 6 | 3 1 | 83 | | -0.384281 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 15 17 1 1 | 15 101 | 11615 | -0.062588 |
| 2 5 1 5 | 15 17 2 1 | 30 101 | 11630 | -0.047548 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.197150
Printed all double excitations greater than 0.033643
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.8669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4035 %
Double Excitation Contribution : 3.5965 %
||T1||/||T2|| : 5.1773
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.959956 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 1 1 | 39 20 | 2243 | -0.059438 |
| 1 1 2 1 | 24 20 1 1 | 54 20 | 2258 | -0.055721 |
| 6 1 5 1 | 5 19 1 1 | 70 19 | 2158 | -0.055820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.196371
Printed all double excitations greater than 0.037929
*******************************************************************************
--------------------------
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 0.4551726929 12.3858790282
2 0.9630985950 26.2072459014
3 1.0815704045 29.4310278270
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.079471683578987
@@ 2 2 -197.571545781440960
@@ 2 3 -197.453073971969502
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3859 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7527 %
Double Excitation Contribution (+/-): 0.4048 % / 0.8425 %
||T1||/||T2|| : 8.8978
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 | | 0.985001 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | -0.030883 |
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.034888 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.037626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.198749
Printed all double excitations greater than 0.022337
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.2072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1911 %
Double Excitation Contribution (+/-): 0.2535 % / 0.5553 %
||T1||/||T2|| : 11.0738
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 | | 0.827125 |
| 5 6 | 3 1 | 83 | | -0.485633 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 15 17 1 1 | 15 101 | (-) 11615 | 0.020976 |
| 2 5 1 5 | 15 17 2 1 | 30 101 | (-) 11630 | 0.020438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.199189
Printed all double excitations greater than 0.017987
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.4310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8355 %
Double Excitation Contribution (+/-): 0.3771 % / 0.7874 %
||T1||/||T2|| : 9.2127
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 | | 0.335662 |
| 2 1 | 1 2 | 16 | | 0.850472 |
| 5 6 | 3 1 | 83 | | 0.347287 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 1 1 | 39 20 | (-) 2243 | 0.025606 |
| 1 1 2 1 | 24 20 1 1 | 54 20 | (-) 2258 | 0.024252 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.198832
Printed all double excitations greater than 0.021582
*******************************************************************************
--------------------------
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 0.4693360011 12.7712822483
2 1.0024714441 27.2786356261
3 1.0975895890 29.8669320102
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.065308375413281
@@ 3 2 -197.532172932328621
@@ 3 3 -197.437054787506497
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3209 %
Double Excitation Contribution : 3.6791 %
||T1||/||T2|| : 5.1167
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 | | 0.976928 |
+-----------------------------------------------------------------------------+
| 4 5 2 5 | 8 25 1 1 | 38 109 | 12566 | -0.041580 |
| 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | -0.041944 |
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.070403 |
| 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | -0.039799 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.083190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.196286
Printed all double excitations greater than 0.038362
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.2786 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1704 %
Double Excitation Contribution : 2.8296 %
||T1||/||T2|| : 5.8601
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 | | 0.887979 |
| 5 7 | 3 1 | 91 | | -0.384281 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 6 27 1 1 | 6 111 | 12766 | -0.062588 |
| 5 5 7 5 | 19 26 1 1 | 107 110 | 12751 | -0.047548 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.197150
Printed all double excitations greater than 0.033643
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.8669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4035 %
Double Excitation Contribution : 3.5965 %
||T1||/||T2|| : 5.1773
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.959956 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 20 1 1 | 39 20 | 2243 | -0.055721 |
| 1 1 3 1 | 16 20 1 1 | 54 20 | 2258 | -0.059438 |
| 7 1 5 1 | 5 19 1 1 | 70 19 | 2158 | -0.055820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.196371
Printed all double excitations greater than 0.037929
*******************************************************************************
--------------------------
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 0.4551726929 12.3858790282
2 0.9630985950 26.2072459014
3 1.0815704045 29.4310278270
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.079471683578959
@@ 3 2 -197.571545781440960
@@ 3 3 -197.453073971969417
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3859 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7527 %
Double Excitation Contribution (+/-): 0.4048 % / 0.8425 %
||T1||/||T2|| : 8.8978
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 | | 0.985001 |
+-----------------------------------------------------------------------------+
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.034888 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.037626 |
| 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | 0.030883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.198749
Printed all double excitations greater than 0.022337
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.2072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1911 %
Double Excitation Contribution (+/-): 0.2535 % / 0.5553 %
||T1||/||T2|| : 11.0738
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 | | 0.827125 |
| 5 7 | 3 1 | 91 | | -0.485633 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 6 27 1 1 | 6 111 | (-) 12766 | 0.020976 |
| 5 5 7 5 | 19 26 1 1 | 107 110 | (-) 12751 | 0.020438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.199189
Printed all double excitations greater than 0.017987
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.4310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8355 %
Double Excitation Contribution (+/-): 0.3771 % / 0.7874 %
||T1||/||T2|| : 9.2127
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 | | 0.335662 |
| 3 1 | 1 2 | 16 | | 0.850472 |
| 5 7 | 3 1 | 91 | | 0.347287 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 20 1 1 | 39 20 | (-) 2243 | 0.024252 |
| 1 1 3 1 | 16 20 1 1 | 54 20 | (-) 2258 | 0.025606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.198832
Printed all double excitations greater than 0.021582
*******************************************************************************
--------------------------
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. 70
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7366902038 20.0463601788
2 0.7374037750 20.0657774387
3 1.1858244596 32.2679249766
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.797954172688350
@@ 4 2 -197.797240601496043
@@ 4 3 -197.348819916837982
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.0464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9950 %
Double Excitation Contribution : 3.0050 %
||T1||/||T2|| : 5.6814
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 | | 0.693649 |
| 7 6 | 1 1 | 55 | | -0.693632 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.046433 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.046433 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.046434 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.046433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.196972
Printed all double excitations greater than 0.034670
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7781 %
Double Excitation Contribution : 3.2219 %
||T1||/||T2|| : 5.4806
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 | | 0.693325 |
| 7 6 | 1 1 | 55 | | 0.693322 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.052903 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.048936 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.052903 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.048936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.196752
Printed all double excitations greater than 0.035899
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.2679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9428 %
Double Excitation Contribution : 5.0572 %
||T1||/||T2|| : 4.3329
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 | | 0.686809 |
| 3 2 | 1 1 | 17 | | 0.686728 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 2 1 2 | 33 29 | 15841 | -0.049220 |
| 8 1 5 1 | 2 2 1 2 | 48 29 | 15856 | -0.045232 |
| 7 1 6 1 | 9 27 1 2 | 63 54 | 17971 | -0.045239 |
| 6 1 7 1 | 9 27 1 2 | 78 54 | 17986 | -0.049228 |
| 7 1 2 5 | 8 8 1 1 | 24 94 | 46676 | -0.046196 |
| 2 2 7 6 | 15 6 1 1 | 84 119 | 48836 | -0.046197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.194877
Printed all double excitations greater than 0.044977
*******************************************************************************
--------------------------
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. 70
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7226739287 19.6649579314
2 0.7369997338 20.0547829181
3 1.1781338168 32.0586519392
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.811970447807255
@@ 4 2 -197.797644642706246
@@ 4 3 -197.356510559689355
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.6650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0143 %
Double Excitation Contribution (+/-): 0.2911 % / 0.6946 %
||T1||/||T2|| : 10.0226
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 | | 0.699402 |
| 7 6 | 1 1 | 55 | | 0.699408 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.021937 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.019946 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.021936 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.019946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.199012
Printed all double excitations greater than 0.019856
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9255 %
Double Excitation Contribution (+/-): 0.3036 % / 0.7709 %
||T1||/||T2|| : 9.5951
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 | | 0.700596 |
| 7 6 | 1 1 | 55 | | -0.700596 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.025465 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | -0.021452 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.025465 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.021452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.198923
Printed all double excitations greater than 0.020732
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.0587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3253 %
Double Excitation Contribution (+/-): 0.4916 % / 1.1830 %
||T1||/||T2|| : 7.6625
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 | | 0.697151 |
| 3 2 | 1 1 | 17 | | 0.697054 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 3 1 1 1 | 83 1 | (-) 83 | 0.006003 |
| 8 2 6 1 | 2 1 1 2 | 82 16 | (+) 1822 | 0.009841 |
| 8 2 6 1 | 3 1 1 2 | 83 16 | (+) 1823 | -0.013078 |
| 8 2 6 1 | 5 1 1 2 | 85 16 | (+) 1825 | 0.010689 |
| 4 1 2 2 | 1 11 1 1 | 31 41 | (+) 4671 | -0.006329 |
| 3 5 1 6 | 1 10 2 1 | 16 90 | (+) 10340 | 0.009843 |
| 3 5 1 6 | 1 11 1 1 | 1 91 | (-) 10441 | -0.006004 |
| 3 5 1 6 | 1 11 2 1 | 16 91 | (+) 10456 | -0.013080 |
| 3 5 1 6 | 1 13 2 1 | 16 93 | (+) 10688 | 0.010691 |
| 4 1 1 1 | 8 1 1 2 | 8 28 | (+) 15732 | 0.005538 |
| 4 1 1 1 | 5 2 1 2 | 5 29 | (+) 15813 | -0.007095 |
| 4 1 1 1 | 5 2 1 2 | 5 29 | (-) 15813 | 0.009601 |
| 4 1 1 1 | 7 2 1 2 | 7 29 | (-) 15815 | 0.007180 |
| 4 1 1 1 | 5 27 1 2 | 5 54 | (-) 17913 | 0.013086 |
| 4 1 1 1 | 7 27 1 2 | 7 54 | (-) 17915 | 0.007745 |
| 3 1 2 1 | 4 27 1 2 | 20 54 | (-) 17928 | 0.013690 |
| 3 1 2 1 | 6 27 1 2 | 22 54 | (-) 17930 | 0.007400 |
| 2 1 3 1 | 1 1 1 2 | 32 28 | (+) 15756 | -0.008684 |
| 2 1 3 1 | 1 1 1 2 | 32 28 | (-) 15756 | 0.011972 |
| 2 1 3 1 | 2 1 1 2 | 33 28 | (+) 15757 | -0.006489 |
| 2 1 3 1 | 2 1 1 2 | 33 28 | (-) 15757 | 0.006977 |
| 2 1 3 1 | 5 1 1 2 | 36 28 | (+) 15760 | -0.006574 |
| 2 1 3 1 | 5 1 1 2 | 36 28 | (-) 15760 | 0.007357 |
| 2 1 3 1 | 2 2 1 2 | 33 29 | (+) 15841 | -0.008827 |
| 2 1 3 1 | 2 2 1 2 | 33 29 | (-) 15841 | 0.024968 |
| 2 1 3 1 | 3 2 1 2 | 34 29 | (-) 15842 | -0.010436 |
| 2 1 3 1 | 7 26 1 2 | 38 53 | (+) 17862 | 0.005538 |
| 2 1 3 1 | 4 27 1 2 | 35 54 | (+) 17943 | -0.007096 |
| 2 1 3 1 | 4 27 1 2 | 35 54 | (-) 17943 | 0.009603 |
| 2 1 3 1 | 6 27 1 2 | 37 54 | (-) 17945 | 0.007182 |
| 8 1 5 1 | 2 2 1 2 | 48 29 | (+) 15856 | -0.020503 |
| 8 1 5 1 | 2 2 1 2 | 48 29 | (-) 15856 | 0.022946 |
| 8 1 5 1 | 3 2 1 2 | 49 29 | (+) 15857 | 0.009598 |
| 8 1 5 1 | 3 2 1 2 | 49 29 | (-) 15857 | -0.009333 |
| 7 1 6 1 | 5 1 1 2 | 59 28 | (-) 15783 | 0.013687 |
| 7 1 6 1 | 7 1 1 2 | 61 28 | (-) 15785 | 0.007398 |
| 7 1 6 1 | 8 26 1 2 | 62 53 | (+) 17886 | -0.008685 |
| 7 1 6 1 | 8 26 1 2 | 62 53 | (-) 17886 | 0.011974 |
| 7 1 6 1 | 9 26 1 2 | 63 53 | (+) 17887 | -0.006491 |
| 7 1 6 1 | 9 26 1 2 | 63 53 | (-) 17887 | 0.006978 |
| 7 1 6 1 | 12 26 1 2 | 66 53 | (+) 17890 | -0.006576 |
| 7 1 6 1 | 12 26 1 2 | 66 53 | (-) 17890 | 0.007359 |
| 7 1 6 1 | 9 27 1 2 | 63 54 | (+) 17971 | -0.020507 |
| 7 1 6 1 | 9 27 1 2 | 63 54 | (-) 17971 | 0.022948 |
| 7 1 6 1 | 10 27 1 2 | 64 54 | (+) 17972 | 0.009600 |
| 7 1 6 1 | 10 27 1 2 | 64 54 | (-) 17972 | -0.009335 |
| 6 1 7 1 | 5 1 1 2 | 74 28 | (-) 15798 | 0.013084 |
| 6 1 7 1 | 7 1 1 2 | 76 28 | (+) 15800 | -0.008801 |
| 6 1 7 1 | 7 1 1 2 | 76 28 | (-) 15800 | 0.007744 |
| 6 1 7 1 | 9 27 1 2 | 78 54 | (+) 17986 | -0.008828 |
| 6 1 7 1 | 9 27 1 2 | 78 54 | (-) 17986 | 0.024970 |
| 6 1 7 1 | 10 27 1 2 | 79 54 | (-) 17987 | -0.010438 |
| 2 2 3 2 | 6 3 1 1 | 37 57 | (+) 18197 | 0.008803 |
| 4 5 1 5 | 2 9 2 1 | 10 93 | (+) 21194 | 0.012017 |
| 3 6 2 6 | 9 6 1 1 | 25 118 | (+) 23309 | 0.012022 |
| 8 1 1 5 | 1 8 1 1 | 1 94 | (-) 46653 | 0.005883 |
| 7 1 2 5 | 8 7 1 1 | 24 93 | (-) 46592 | 0.009323 |
| 7 1 2 5 | 9 7 1 1 | 25 93 | (-) 46593 | -0.011870 |
| 7 1 2 5 | 11 7 1 1 | 27 93 | (-) 46595 | 0.011427 |
| 7 1 2 5 | 8 8 1 1 | 24 94 | (-) 46676 | 0.019099 |
| 7 1 2 5 | 9 8 1 1 | 25 94 | (-) 46677 | -0.012938 |
| 7 1 2 5 | 10 8 1 1 | 26 94 | (-) 46678 | 0.011932 |
| 7 1 2 5 | 12 8 1 1 | 28 94 | (-) 46680 | -0.006286 |
| 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | 0.014808 |
| 6 1 3 5 | 9 8 1 1 | 40 94 | (+) 46692 | 0.010492 |
| 6 1 3 5 | 9 8 1 1 | 40 94 | (-) 46692 | -0.011298 |
| 6 1 3 5 | 10 8 1 1 | 41 94 | (+) 46693 | -0.008956 |
| 6 1 3 5 | 10 8 1 1 | 41 94 | (-) 46693 | 0.010180 |
| 6 1 3 5 | 12 8 1 1 | 43 94 | (-) 46695 | -0.005251 |
| 4 1 5 5 | 5 7 1 1 | 51 93 | (-) 46619 | 0.015156 |
| 4 1 5 5 | 6 7 1 1 | 52 93 | (-) 46620 | -0.006818 |
| 3 1 6 5 | 12 7 1 1 | 66 93 | (-) 46634 | 0.012135 |
| 3 1 6 5 | 13 7 1 1 | 67 93 | (-) 46635 | -0.005500 |
| 2 1 7 5 | 12 6 1 1 | 81 92 | (-) 46565 | 0.010638 |
| 2 1 7 5 | 14 6 1 1 | 83 92 | (-) 46567 | -0.005429 |
| 2 1 7 5 | 12 7 1 1 | 81 93 | (+) 46649 | -0.011322 |
| 2 1 7 5 | 12 7 1 1 | 81 93 | (-) 46649 | 0.014177 |
| 8 2 1 6 | 4 6 2 1 | 12 119 | (-) 48764 | 0.012137 |
| 8 2 1 6 | 5 6 2 1 | 13 119 | (-) 48765 | -0.005501 |
| 8 2 1 6 | 1 7 1 1 | 1 120 | (-) 48837 | -0.012940 |
| 8 2 1 6 | 2 7 1 1 | 2 120 | (-) 48838 | 0.011934 |
| 8 2 1 6 | 4 7 1 1 | 4 120 | (-) 48840 | -0.006287 |
| 7 2 2 6 | 11 6 1 1 | 27 119 | (-) 48779 | 0.015158 |
| 7 2 2 6 | 12 6 1 1 | 28 119 | (-) 48780 | -0.006820 |
| 7 2 2 6 | 3 10 1 1 | 19 123 | (+) 49107 | 0.008957 |
| 6 2 3 6 | 11 5 1 1 | 42 118 | (-) 48710 | 0.010640 |
| 6 2 3 6 | 13 5 1 1 | 44 118 | (-) 48712 | -0.005431 |
| 6 2 3 6 | 11 6 1 1 | 42 119 | (+) 48794 | -0.011323 |
| 6 2 3 6 | 11 6 1 1 | 42 119 | (-) 48794 | 0.014179 |
| 6 2 3 6 | 15 6 1 1 | 46 119 | (-) 48798 | 0.005885 |
| 6 2 3 6 | 13 8 1 1 | 44 121 | (+) 48964 | -0.010495 |
| 3 2 6 6 | 15 5 1 1 | 69 118 | (-) 48737 | 0.009325 |
| 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | 0.014802 |
| 2 2 7 6 | 1 5 1 1 | 70 118 | (-) 48738 | -0.011873 |
| 2 2 7 6 | 3 5 1 1 | 72 118 | (-) 48740 | 0.011429 |
| 2 2 7 6 | 1 6 1 1 | 70 119 | (-) 48822 | -0.011301 |
| 2 2 7 6 | 2 6 1 1 | 71 119 | (-) 48823 | 0.010182 |
| 2 2 7 6 | 4 6 1 1 | 73 119 | (-) 48825 | -0.005252 |
| 2 2 7 6 | 15 6 1 1 | 84 119 | (-) 48836 | 0.019098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.198318
Printed all double excitations greater than 0.005176
*******************************************************************************
--------------------------
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 0.5237306399 14.2514356657
2 0.5456549361 14.8480261132
3 1.0258472945 27.9147248706
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.010913736540402
@@ 5 2 -197.988989440337775
@@ 5 3 -197.508797082000228
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8784 %
Double Excitation Contribution : 3.1216 %
||T1||/||T2|| : 5.5709
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 | | 0.694340 |
| 3 7 | 1 1 | 129 | | -0.694340 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.039415 |
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.043108 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.052939 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.043108 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.039415 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.052939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.196854
Printed all double excitations greater than 0.035336
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5618 %
Double Excitation Contribution : 3.4382 %
||T1||/||T2|| : 5.2996
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 | | 0.693428 |
| 3 7 | 1 1 | 129 | | 0.693428 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.042830 |
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.043823 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.053829 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.043823 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | -0.042830 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.053829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.196532
Printed all double excitations greater than 0.037085
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.9147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0197 %
Double Excitation Contribution : 3.9803 %
||T1||/||T2|| : 4.9116
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 | | 0.965185 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | -0.041294 |
| 7 1 3 1 | 14 2 1 2 | 85 29 | 4089 | -0.067838 |
| 1 1 5 1 | 14 2 1 2 | 100 29 | 4104 | -0.067838 |
| 3 1 7 1 | 15 1 1 2 | 143 28 | 4004 | -0.056584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.195979
Printed all double excitations greater than 0.039902
*******************************************************************************
--------------------------
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 0.4957186589 13.4891908874
2 0.5143536546 13.9962749152
3 1.0049130256 27.3450744362
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.038925717570805
@@ 5 2 -198.020290721869657
@@ 5 3 -197.529731350908207
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0404 %
Double Excitation Contribution (+/-): 0.3380 % / 0.6216 %
||T1||/||T2|| : 10.1591
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 | | 0.698347 |
| 3 7 | 1 1 | 129 | | 0.698347 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.022555 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.022555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.199038
Printed all double excitations greater than 0.019592
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9561 %
Double Excitation Contribution (+/-): 0.3228 % / 0.7211 %
||T1||/||T2|| : 9.7363
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 | | -0.700934 |
| 3 7 | 1 1 | 129 | | 0.700934 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | -0.021100 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.023068 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | 0.021100 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.023068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.198953
Printed all double excitations greater than 0.020434
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.3451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6752 %
Double Excitation Contribution (+/-): 0.4750 % / 0.8498 %
||T1||/||T2|| : 8.6304
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 | | 0.963329 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 14 2 1 2 | 85 29 | (+) 4089 | -0.028770 |
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | 0.033095 |
| 1 1 5 1 | 14 2 1 2 | 100 29 | (+) 4104 | -0.028770 |
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | 0.033095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.198671
Printed all double excitations greater than 0.023020
*******************************************************************************
--------------------------
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 0.4681873086 12.7400247377
2 0.6242287709 16.9861289210
3 1.1344460214 30.8698465529
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.066457067829617
@@ 6 2 -197.910415605530005
@@ 6 3 -197.400198355104692
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8784 %
Double Excitation Contribution : 3.1216 %
||T1||/||T2|| : 5.5709
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 | | 0.965490 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.067544 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.055369 |
| 5 5 2 5 | 16 16 1 1 | 46 100 | 28118 | -0.037458 |
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.037962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.196854
Printed all double excitations greater than 0.035336
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5537 %
Double Excitation Contribution : 3.4463 %
||T1||/||T2|| : 5.2931
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 | | 0.962964 |
+-----------------------------------------------------------------------------+
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.074442 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | -0.063336 |
| 2 5 5 5 | 6 17 1 1 | 72 101 | 28260 | -0.038181 |
| 1 5 6 5 | 18 17 1 1 | 99 101 | 28287 | -0.039277 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.196524
Printed all double excitations greater than 0.037128
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.8698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3306 %
Double Excitation Contribution : 5.6694 %
||T1||/||T2|| : 4.0790
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 | | 0.958249 |
+-----------------------------------------------------------------------------+
| 3 1 7 2 | 14 16 1 1 | 142 46 | 6577 | -0.047879 |
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.063525 |
| 6 5 2 6 | 1 25 1 1 | 57 105 | 14929 | -0.050527 |
| 2 1 5 1 | 15 11 1 2 | 81 38 | 20961 | -0.081896 |
| 1 1 6 1 | 15 11 1 2 | 96 38 | 20976 | -0.072490 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.194248
Printed all double excitations greater than 0.047621
*******************************************************************************
--------------------------
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 0.4534837196 12.3399197265
2 0.6214570570 16.9107067480
3 1.1270720130 30.6691895772
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.081160656889665
@@ 6 2 -197.913187319471547
@@ 6 3 -197.407572363502481
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9752 %
Double Excitation Contribution (+/-): 0.3272 % / 0.6976 %
||T1||/||T2|| : 9.8276
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 | | 0.978720 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.030286 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | -0.023838 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.027718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.198973
Printed all double excitations greater than 0.020246
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8242 %
Double Excitation Contribution (+/-): 0.3706 % / 0.8052 %
||T1||/||T2|| : 9.1677
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 | | 0.978274 |
+-----------------------------------------------------------------------------+
| 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | 0.035281 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | (+) 28360 | -0.028617 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | 0.032006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.198821
Printed all double excitations greater than 0.021687
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.6692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9698 %
Double Excitation Contribution (+/-): 0.6465 % / 1.3837 %
||T1||/||T2|| : 6.9466
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 | | 0.974856 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | -0.030900 |
| 2 1 5 1 | 15 11 1 2 | 81 38 | (-) 20961 | 0.040898 |
| 1 1 6 1 | 15 11 1 2 | 96 38 | (+) 20976 | -0.032638 |
| 1 1 6 1 | 15 11 1 2 | 96 38 | (-) 20976 | 0.036443 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.197959
Printed all double excitations greater than 0.028497
*******************************************************************************
--------------------------
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 0.4681873086 12.7400247377
2 0.6242287709 16.9861289210
3 1.1344460214 30.8698465529
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.066457067829589
@@ 7 2 -197.910415605529977
@@ 7 3 -197.400198355104692
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8784 %
Double Excitation Contribution : 3.1216 %
||T1||/||T2|| : 5.5709
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 | | 0.965490 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 7 26 2 1 | 22 110 | 38998 | -0.037458 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.067544 |
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.037962 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.055369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.196854
Printed all double excitations greater than 0.035336
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5537 %
Double Excitation Contribution : 3.4463 %
||T1||/||T2|| : 5.2931
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 | | 0.962964 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | -0.063336 |
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.074442 |
| 5 5 3 5 | 10 27 1 1 | 48 111 | 39140 | -0.038181 |
| 1 5 7 5 | 1 27 1 1 | 90 111 | 39182 | -0.039277 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.196524
Printed all double excitations greater than 0.037128
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.8698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3306 %
Double Excitation Contribution : 5.6694 %
||T1||/||T2|| : 4.0790
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 | | 0.958249 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 21 2 1 | 31 59 | 8325 | -0.047879 |
| 5 5 1 7 | 13 5 2 1 | 41 93 | 13197 | -0.050527 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.063525 |
| 5 1 3 1 | 19 21 1 2 | 57 48 | 31841 | -0.072490 |
| 3 1 5 1 | 6 21 1 2 | 72 48 | 31856 | -0.081896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.194248
Printed all double excitations greater than 0.047621
*******************************************************************************
--------------------------
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 0.4534837196 12.3399197265
2 0.6214570570 16.9107067480
3 1.1270720130 30.6691895772
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.081160656889637
@@ 7 2 -197.913187319471490
@@ 7 3 -197.407572363502481
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9752 %
Double Excitation Contribution (+/-): 0.3272 % / 0.6976 %
||T1||/||T2|| : 9.8276
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 | | 0.978720 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | 0.023838 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.030286 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | 0.027718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.198973
Printed all double excitations greater than 0.020246
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8242 %
Double Excitation Contribution (+/-): 0.3706 % / 0.8052 %
||T1||/||T2|| : 9.1677
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 | | 0.978274 |
+-----------------------------------------------------------------------------+
| 4 7 7 6 | 6 6 1 1 | 114 60 | (+) 23546 | 0.028617 |
| 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | 0.032006 |
| 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | 0.035281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.198821
Printed all double excitations greater than 0.021687
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.6692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9698 %
Double Excitation Contribution (+/-): 0.6465 % / 1.3837 %
||T1||/||T2|| : 6.9466
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 | | 0.974856 |
+-----------------------------------------------------------------------------+
| 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | -0.030900 |
| 5 1 3 1 | 19 21 1 2 | 57 48 | (+) 31841 | -0.032638 |
| 5 1 3 1 | 19 21 1 2 | 57 48 | (-) 31841 | 0.036443 |
| 3 1 5 1 | 6 21 1 2 | 72 48 | (-) 31856 | 0.040898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.197959
Printed all double excitations greater than 0.028497
*******************************************************************************
--------------------------
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. 70
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5237302827 14.2514259447
2 0.5279889404 14.3673099171
3 1.4006035716 38.1123619130
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.010914093779860
@@ 8 2 -198.006655436024005
@@ 8 3 -197.134040804857733
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8784 %
Double Excitation Contribution : 3.1216 %
||T1||/||T2|| : 5.5709
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 | | 0.694350 |
| 3 6 | 1 1 | 55 | | 0.694330 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.048076 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.044282 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.048077 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.044282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.196854
Printed all double excitations greater than 0.035336
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9596 %
Double Excitation Contribution : 3.0404 %
||T1||/||T2|| : 5.6472
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 | | -0.694511 |
| 3 6 | 1 1 | 55 | | 0.694542 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.048064 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.042485 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.048061 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.042483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.196936
Printed all double excitations greater than 0.034873
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.1124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8625 %
Double Excitation Contribution : 5.1375 %
||T1||/||T2|| : 4.2970
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 | | -0.686490 |
| 7 2 | 1 1 | 17 | | -0.686559 |
+-----------------------------------------------------------------------------+
| 6 1 3 1 | 2 2 1 2 | 33 29 | 41309 | 0.053814 |
| 4 1 5 1 | 2 2 1 2 | 48 29 | 41324 | 0.049649 |
| 3 1 6 1 | 9 27 1 2 | 63 54 | 43439 | 0.049645 |
| 2 1 7 1 | 9 27 1 2 | 78 54 | 43454 | 0.053810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.194795
Printed all double excitations greater than 0.045332
*******************************************************************************
--------------------------
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. 70
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5143531836 13.9962620990
2 0.5292764981 14.4023461433
3 1.3930759434 37.9075247289
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.020291192853449
@@ 8 2 -198.005367878365263
@@ 8 3 -197.141568433093482
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9561 %
Double Excitation Contribution (+/-): 0.3228 % / 0.7211 %
||T1||/||T2|| : 9.7363
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 | | 0.700934 |
| 3 6 | 1 1 | 55 | | 0.700934 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.023040 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.021129 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.023040 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.021129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.198953
Printed all double excitations greater than 0.020434
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8927 %
Double Excitation Contribution (+/-): 0.3412 % / 0.7661 %
||T1||/||T2|| : 9.4504
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 | | -0.701459 |
| 3 6 | 1 1 | 55 | | 0.701459 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.023401 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.022371 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.023401 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.022371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.198890
Printed all double excitations greater than 0.021046
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.9075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2964 %
Double Excitation Contribution (+/-): 0.4925 % / 1.2111 %
||T1||/||T2|| : 7.5960
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 | | -0.697820 |
| 7 2 | 1 1 | 17 | | -0.697820 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 9 2 1 1 | 80 2 | (-) 223 | 0.010587 |
| 1 4 5 1 | 9 2 1 1 | 95 2 | (-) 238 | 0.010587 |
| 1 4 5 1 | 19 3 1 1 | 105 3 | (-) 391 | -0.005389 |
| 2 4 6 1 | 7 3 1 1 | 120 3 | (-) 406 | -0.005389 |
| 5 3 1 2 | 1 3 1 1 | 1 19 | (+) 2575 | -0.012993 |
| 5 3 1 2 | 1 3 1 1 | 1 19 | (-) 2575 | -0.011729 |
| 5 3 1 2 | 16 3 1 1 | 16 19 | (+) 2590 | -0.012993 |
| 5 3 1 2 | 16 3 1 1 | 16 19 | (-) 2590 | -0.011729 |
| 5 3 1 2 | 26 4 1 1 | 26 20 | (+) 2743 | 0.010688 |
| 5 3 1 2 | 26 4 1 1 | 26 20 | (-) 2743 | 0.011401 |
| 5 3 1 2 | 13 4 2 1 | 41 20 | (+) 2758 | 0.010688 |
| 5 3 1 2 | 13 4 2 1 | 41 20 | (-) 2758 | 0.011401 |
| 6 3 2 2 | 4 2 1 1 | 60 18 | (+) 2491 | 0.009785 |
| 6 3 2 2 | 4 2 1 1 | 60 18 | (-) 2491 | 0.009341 |
| 7 3 3 2 | 4 2 1 1 | 75 18 | (+) 2506 | 0.009785 |
| 7 3 3 2 | 4 2 1 1 | 75 18 | (-) 2506 | 0.009341 |
| 5 2 1 3 | 12 3 2 1 | 40 34 | (+) 4759 | -0.009288 |
| 5 2 1 3 | 12 3 2 1 | 40 34 | (-) 4759 | 0.013419 |
| 5 2 1 3 | 27 3 2 1 | 55 34 | (-) 4774 | 0.010354 |
| 5 2 1 3 | 13 12 1 1 | 13 43 | (-) 6019 | 0.010354 |
| 5 2 1 3 | 28 12 1 1 | 28 43 | (-) 6034 | 0.013419 |
| 1 2 5 3 | 11 12 1 1 | 97 43 | (-) 6103 | -0.005582 |
| 1 2 5 3 | 26 12 1 1 | 112 43 | (-) 6118 | -0.006913 |
| 2 2 6 3 | 11 3 1 1 | 124 34 | (-) 4843 | -0.006913 |
| 2 2 6 3 | 5 11 1 1 | 118 42 | (+) 5981 | -0.014408 |
| 2 2 6 3 | 7 11 1 1 | 120 42 | (+) 5983 | -0.007769 |
| 3 2 7 3 | 11 3 1 1 | 139 34 | (-) 4858 | -0.005582 |
| 5 8 1 5 | 1 6 1 1 | 1 52 | (+) 7294 | 0.011338 |
| 5 8 1 5 | 1 6 1 1 | 1 52 | (-) 7294 | 0.014258 |
| 5 8 1 5 | 8 8 2 1 | 36 54 | (-) 7615 | 0.005915 |
| 5 8 1 5 | 23 8 2 1 | 51 54 | (-) 7630 | 0.005915 |
| 3 8 7 5 | 1 5 1 1 | 129 51 | (+) 7279 | 0.011338 |
| 3 8 7 5 | 1 5 1 1 | 129 51 | (-) 7279 | 0.014258 |
| 5 7 1 6 | 27 14 1 1 | 27 68 | (-) 9608 | 0.005243 |
| 5 7 1 6 | 22 14 2 1 | 50 68 | (-) 9631 | -0.012861 |
| 5 7 1 6 | 6 15 1 1 | 6 69 | (+) 9730 | 0.008911 |
| 5 7 1 6 | 6 15 1 1 | 6 69 | (-) 9730 | 0.010163 |
| 6 7 2 6 | 9 14 1 1 | 65 68 | (+) 9646 | -0.010763 |
| 6 7 2 6 | 9 14 1 1 | 65 68 | (-) 9646 | -0.011156 |
| 1 7 5 6 | 23 13 1 1 | 109 67 | (-) 9547 | 0.021924 |
| 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | 0.017505 |
| 2 7 6 6 | 11 13 1 1 | 124 67 | (-) 9562 | 0.017561 |
| 3 7 7 6 | 6 14 1 1 | 134 68 | (-) 9715 | 0.011945 |
| 5 6 1 7 | 16 1 1 1 | 16 70 | (-) 9883 | -0.006247 |
| 5 6 1 7 | 23 8 1 1 | 23 77 | (-) 10891 | -0.011156 |
| 5 6 1 7 | 10 8 2 1 | 38 77 | (-) 10906 | -0.012861 |
| 5 6 1 7 | 4 10 1 1 | 4 79 | (-) 11158 | -0.006247 |
| 7 6 3 7 | 11 7 1 1 | 82 76 | (-) 10807 | 0.017561 |
| 1 6 5 7 | 11 7 1 1 | 97 76 | (-) 10822 | 0.021924 |
| 1 6 5 7 | 21 8 1 1 | 107 77 | (-) 10975 | 0.010163 |
| 2 6 6 7 | 15 7 1 1 | 128 76 | (-) 10853 | 0.005243 |
| 2 6 6 7 | 9 8 1 1 | 122 77 | (-) 10990 | 0.011945 |
| 1 3 6 1 | 10 1 1 1 | 91 1 | (-) 12103 | -0.006088 |
| 8 4 3 2 | 8 1 1 1 | 66 31 | (+) 15558 | -0.007714 |
| 4 2 6 1 | 2 1 1 1 | 83 1 | (-) 25551 | -0.006088 |
| 5 1 3 2 | 28 9 1 1 | 66 39 | (+) 29942 | -0.007714 |
| 8 1 1 1 | 5 2 1 2 | 5 29 | (-) 41281 | -0.010304 |
| 8 1 1 1 | 7 2 1 2 | 7 29 | (-) 41283 | -0.008244 |
| 8 1 1 1 | 5 27 1 2 | 5 54 | (+) 43381 | 0.014408 |
| 8 1 1 1 | 5 27 1 2 | 5 54 | (-) 43381 | -0.013758 |
| 8 1 1 1 | 7 27 1 2 | 7 54 | (+) 43383 | 0.007769 |
| 8 1 1 1 | 7 27 1 2 | 7 54 | (-) 43383 | -0.006722 |
| 7 1 2 1 | 4 27 1 2 | 20 54 | (-) 43396 | -0.014979 |
| 7 1 2 1 | 5 27 1 2 | 21 54 | (-) 43397 | -0.005403 |
| 7 1 2 1 | 6 27 1 2 | 22 54 | (-) 43398 | -0.006895 |
| 6 1 3 1 | 1 1 1 2 | 32 28 | (+) 41224 | 0.009965 |
| 6 1 3 1 | 1 1 1 2 | 32 28 | (-) 41224 | -0.011426 |
| 6 1 3 1 | 2 1 1 2 | 33 28 | (+) 41225 | 0.006616 |
| 6 1 3 1 | 2 1 1 2 | 33 28 | (-) 41225 | -0.008616 |
| 6 1 3 1 | 5 1 1 2 | 36 28 | (+) 41228 | 0.007029 |
| 6 1 3 1 | 5 1 1 2 | 36 28 | (-) 41228 | -0.007568 |
| 6 1 3 1 | 2 2 1 2 | 33 29 | (-) 41309 | -0.024128 |
| 6 1 3 1 | 3 2 1 2 | 34 29 | (-) 41310 | 0.010729 |
| 6 1 3 1 | 4 27 1 2 | 35 54 | (-) 43411 | -0.010304 |
| 6 1 3 1 | 6 27 1 2 | 37 54 | (-) 43413 | -0.008244 |
| 4 1 5 1 | 2 2 1 2 | 48 29 | (-) 41324 | -0.022015 |
| 4 1 5 1 | 3 2 1 2 | 49 29 | (+) 41325 | -0.011606 |
| 4 1 5 1 | 3 2 1 2 | 49 29 | (-) 41325 | 0.009548 |
| 3 1 6 1 | 5 1 1 2 | 59 28 | (-) 41251 | -0.014979 |
| 3 1 6 1 | 6 1 1 2 | 60 28 | (-) 41252 | -0.005403 |
| 3 1 6 1 | 7 1 1 2 | 61 28 | (-) 41253 | -0.006895 |
| 3 1 6 1 | 8 26 1 2 | 62 53 | (+) 43354 | 0.009965 |
| 3 1 6 1 | 8 26 1 2 | 62 53 | (-) 43354 | -0.011426 |
| 3 1 6 1 | 9 26 1 2 | 63 53 | (+) 43355 | 0.006616 |
| 3 1 6 1 | 9 26 1 2 | 63 53 | (-) 43355 | -0.008616 |
| 3 1 6 1 | 12 26 1 2 | 66 53 | (+) 43358 | 0.007029 |
| 3 1 6 1 | 12 26 1 2 | 66 53 | (-) 43358 | -0.007568 |
| 3 1 6 1 | 9 27 1 2 | 63 54 | (-) 43439 | -0.022015 |
| 3 1 6 1 | 10 27 1 2 | 64 54 | (+) 43440 | -0.011606 |
| 3 1 6 1 | 10 27 1 2 | 64 54 | (-) 43440 | 0.009548 |
| 2 1 7 1 | 5 1 1 2 | 74 28 | (-) 41266 | -0.013758 |
| 2 1 7 1 | 7 1 1 2 | 76 28 | (-) 41268 | -0.006722 |
| 2 1 7 1 | 9 27 1 2 | 78 54 | (+) 43454 | 0.009288 |
| 2 1 7 1 | 9 27 1 2 | 78 54 | (-) 43454 | -0.024128 |
| 2 1 7 1 | 10 27 1 2 | 79 54 | (-) 43455 | 0.010729 |
| 8 5 1 5 | 8 13 2 1 | 16 97 | (+) 47004 | -0.008911 |
| 6 5 3 5 | 11 11 1 1 | 42 95 | (+) 46862 | 0.010763 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | -0.017505 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.198289
Printed all double excitations greater than 0.005221
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 : -198.5346443764708511
Iter. 1: Coupled cluster CCSD energy : -198.5313219029117988
Iter. 2: Coupled cluster CCSD energy : -198.5355659216690469
Iter. 3: Coupled cluster CCSD energy : -198.5360555744480848
Iter. 4: Coupled cluster CCSD energy : -198.5360232360463897
Iter. 5: Coupled cluster CCSD energy : -198.5360371941178528
Iter. 6: Coupled cluster CCSD energy : -198.5360366644846408
Iter. 7: Coupled cluster CCSD energy : -198.5360363618192423
Iter. 8: Coupled cluster CCSD energy : -198.5360363305540261
Iter. 9: Coupled cluster CCSD energy : -198.5360363134910244
Iter. 10: Coupled cluster CCSD energy : -198.5360363109750210
CCSD energy converged to within 0.10D-07 is -198.536036310975
Final 2-norm of the CC vector function: 1.60667551D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.0059834266
Total RSTAR energy: -198.5346443765
Total CCSD energy: -198.5360363110
+--------------------------------------------+
! 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 0.7417327584 20.1835750704
2 0.8234324443 22.4067366123
3 1.0797284326 29.3809052210
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.794303552556812
@@ 1 2 -197.712603866691552
@@ 1 3 -197.456307878407415
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.1836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3605 %
Double Excitation Contribution : 2.6395 %
||T1||/||T2|| : 6.0734
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 | | -0.694909 |
| 7 7 | 1 1 | 128 | | 0.694909 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.050937 |
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.050937 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.197343
Printed all double excitations greater than 0.032493
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.4067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9149 %
Double Excitation Contribution : 3.0851 %
||T1||/||T2|| : 5.6048
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 | | 0.682538 |
| 7 7 | 1 1 | 128 | | 0.682538 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | -0.049710 |
| 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | -0.074620 |
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.049710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.196891
Printed all double excitations greater than 0.035129
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.3809 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3406 %
Double Excitation Contribution : 3.6594 %
||T1||/||T2|| : 5.1310
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 | | 0.947887 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.043595 |
| 6 1 6 1 | 1 1 1 2 | 113 28 | 6356 | -0.051108 |
| 7 1 7 1 | 1 1 1 2 | 128 28 | 8156 | -0.051108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9516
Printed all single excitations greater than 0.196306
Printed all double excitations greater than 0.038259
--------------------------
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 0.7050150683 19.1844358979
2 0.7268664711 19.7790428154
3 1.0174636155 27.6865933598
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.831021242653435
@@ 1 2 -197.809169839838660
@@ 1 3 -197.518572695521271
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.1844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2223 %
Double Excitation Contribution (+/-): 0.3615 % / 0.4161 %
||T1||/||T2|| : 11.2956
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 | | 0.691747 |
| 7 7 | 1 1 | 128 | | 0.691747 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.033349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.199221
Printed all double excitations greater than 0.017637
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1030 %
Double Excitation Contribution (+/-): 0.2238 % / 0.6733 %
||T1||/||T2|| : 10.5108
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 | | 0.699079 |
| 7 7 | 1 1 | 128 | | -0.699079 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.039941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.199101
Printed all double excitations greater than 0.018942
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.6866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9491 %
Double Excitation Contribution (+/-): 0.3033 % / 0.7476 %
||T1||/||T2|| : 9.7035
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 | | 0.953083 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 2 | 113 28 | (-) 6356 | -0.025912 |
| 7 1 7 1 | 1 1 1 2 | 128 28 | (-) 8156 | -0.025912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.198946
Printed all double excitations greater than 0.020503
*******************************************************************************
--------------------------
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 0.4798410150 13.0571382195
2 1.0055037608 27.3611491586
3 1.1025141029 30.0009348520
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.056195295952165
@@ 2 2 -197.530532550216378
@@ 2 3 -197.433522208035896
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6812 %
Double Excitation Contribution : 3.3188 %
||T1||/||T2|| : 5.3974
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 | | 0.977996 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | -0.037310 |
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.060362 |
| 1 5 2 5 | 17 15 1 1 | 47 99 | 11415 | -0.038057 |
| 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | -0.043565 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.077201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.196653
Printed all double excitations greater than 0.036435
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.3611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0172 %
Double Excitation Contribution : 2.9828 %
||T1||/||T2|| : 5.7031
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 | | 0.875449 |
| 5 6 | 3 1 | 83 | | -0.402082 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 15 17 1 1 | 15 101 | 11615 | -0.059943 |
| 2 5 1 5 | 15 17 2 1 | 30 101 | 11630 | -0.040659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.196995
Printed all double excitations greater than 0.034542
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.0009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1791 %
Double Excitation Contribution : 3.8209 %
||T1||/||T2|| : 5.0172
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.951816 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 1 1 | 39 20 | 2243 | -0.053131 |
| 1 1 2 1 | 24 20 1 1 | 54 20 | 2258 | -0.048501 |
| 6 1 5 1 | 5 19 1 1 | 70 19 | 2158 | -0.056210 |
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.044917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.196142
Printed all double excitations greater than 0.039094
*******************************************************************************
--------------------------
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 0.4647222158 12.6457347640
2 0.9638623746 26.2280294011
3 1.0849469168 29.5229074003
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.071314095212699
@@ 2 2 -197.572173936361054
@@ 2 3 -197.451089394182674
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9558 %
Double Excitation Contribution (+/-): 0.2925 % / 0.7517 %
||T1||/||T2|| : 9.7348
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 | | 0.984838 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | -0.024943 |
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.030607 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.034850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.198953
Printed all double excitations greater than 0.020437
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.2280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1901 %
Double Excitation Contribution (+/-): 0.2067 % / 0.6032 %
||T1||/||T2|| : 11.0665
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 | | 0.812621 |
| 5 6 | 3 1 | 83 | | -0.503911 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 15 17 1 1 | 15 101 | (-) 11615 | 0.020651 |
| 2 5 1 5 | 15 17 2 1 | 30 101 | (-) 11630 | 0.018090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.199188
Printed all double excitations greater than 0.017999
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.5229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8660 %
Double Excitation Contribution (+/-): 0.2961 % / 0.8379 %
||T1||/||T2|| : 9.3372
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 | | 0.354773 |
| 2 1 | 1 2 | 16 | | 0.833002 |
| 5 6 | 3 1 | 83 | | 0.361094 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 1 1 | 39 20 | (-) 2243 | 0.022559 |
| 1 1 2 1 | 24 20 1 1 | 54 20 | (-) 2258 | 0.021526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.198863
Printed all double excitations greater than 0.021298
*******************************************************************************
--------------------------
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 0.4798410150 13.0571382195
2 1.0055037608 27.3611491586
3 1.1025141029 30.0009348520
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.056195295952193
@@ 3 2 -197.530532550216407
@@ 3 3 -197.433522208035811
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6812 %
Double Excitation Contribution : 3.3188 %
||T1||/||T2|| : 5.3974
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 | | 0.977996 |
+-----------------------------------------------------------------------------+
| 4 5 2 5 | 8 25 1 1 | 38 109 | 12566 | -0.038057 |
| 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | -0.043565 |
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.060362 |
| 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | -0.037310 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.077201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.196653
Printed all double excitations greater than 0.036435
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.3611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0172 %
Double Excitation Contribution : 2.9828 %
||T1||/||T2|| : 5.7031
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 | | 0.875449 |
| 5 7 | 3 1 | 91 | | -0.402082 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 6 27 1 1 | 6 111 | 12766 | -0.059943 |
| 5 5 7 5 | 19 26 1 1 | 107 110 | 12751 | -0.040659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.196995
Printed all double excitations greater than 0.034542
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.0009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1791 %
Double Excitation Contribution : 3.8209 %
||T1||/||T2|| : 5.0172
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.951816 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 20 1 1 | 39 20 | 2243 | -0.048501 |
| 1 1 3 1 | 16 20 1 1 | 54 20 | 2258 | -0.053131 |
| 7 1 5 1 | 5 19 1 1 | 70 19 | 2158 | -0.056210 |
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.044917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.196142
Printed all double excitations greater than 0.039094
*******************************************************************************
--------------------------
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 0.4647222158 12.6457347640
2 0.9638623746 26.2280294011
3 1.0849469168 29.5229074003
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.071314095212728
@@ 3 2 -197.572173936361082
@@ 3 3 -197.451089394182617
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9558 %
Double Excitation Contribution (+/-): 0.2925 % / 0.7517 %
||T1||/||T2|| : 9.7348
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 | | 0.984838 |
+-----------------------------------------------------------------------------+
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.030607 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.034850 |
| 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | 0.024943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.198953
Printed all double excitations greater than 0.020437
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.2280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1901 %
Double Excitation Contribution (+/-): 0.2067 % / 0.6032 %
||T1||/||T2|| : 11.0665
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 | | 0.812621 |
| 5 7 | 3 1 | 91 | | -0.503911 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 6 27 1 1 | 6 111 | (-) 12766 | 0.020651 |
| 5 5 7 5 | 19 26 1 1 | 107 110 | (-) 12751 | 0.018090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.199188
Printed all double excitations greater than 0.017999
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.5229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8660 %
Double Excitation Contribution (+/-): 0.2961 % / 0.8379 %
||T1||/||T2|| : 9.3372
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 | | 0.354773 |
| 3 1 | 1 2 | 16 | | 0.833002 |
| 5 7 | 3 1 | 91 | | 0.361094 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 20 1 1 | 39 20 | (-) 2243 | 0.021526 |
| 1 1 3 1 | 16 20 1 1 | 54 20 | (-) 2258 | 0.022559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.198863
Printed all double excitations greater than 0.021298
*******************************************************************************
--------------------------
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 0.7413717492 20.1737515088
2 0.7417323337 20.1835635138
3 1.1908579113 32.4048921651
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.794664561815921
@@ 4 2 -197.794303977256391
@@ 4 3 -197.345178399630583
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.1738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0499 %
Double Excitation Contribution : 2.9501 %
||T1||/||T2|| : 5.7356
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 | | 0.693312 |
| 7 6 | 1 1 | 55 | | -0.693314 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.045735 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.045735 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.045735 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.045735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.197028
Printed all double excitations greater than 0.034352
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7755 %
Double Excitation Contribution : 3.2245 %
||T1||/||T2|| : 5.4784
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 | | 0.692819 |
| 7 6 | 1 1 | 55 | | 0.692817 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.053699 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.047872 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.053699 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.047872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.196749
Printed all double excitations greater than 0.035914
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.4049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9699 %
Double Excitation Contribution : 7.0301 %
||T1||/||T2|| : 3.6366
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 | | 0.678978 |
| 3 2 | 1 1 | 17 | | 0.678977 |
+-----------------------------------------------------------------------------+
| 7 1 2 5 | 8 8 1 1 | 24 94 | 46676 | -0.081920 |
| 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | -0.073180 |
| 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | -0.073180 |
| 2 2 7 6 | 15 6 1 1 | 84 119 | 48836 | -0.081920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.192842
Printed all double excitations greater than 0.053029
*******************************************************************************
--------------------------
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 0.7268688278 19.7791069443
2 0.7413254479 20.1724915877
3 1.1848388387 32.2411048676
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.809167483146609
@@ 4 2 -197.794710863064097
@@ 4 3 -197.351197472242831
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.7791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1030 %
Double Excitation Contribution (+/-): 0.2237 % / 0.6733 %
||T1||/||T2|| : 10.5110
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 | | 0.699078 |
| 7 6 | 1 1 | 55 | | 0.699079 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.021725 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.021725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.199101
Printed all double excitations greater than 0.018942
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0128 %
Double Excitation Contribution (+/-): 0.2307 % / 0.7565 %
||T1||/||T2|| : 10.0149
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 | | 0.700354 |
| 7 6 | 1 1 | 55 | | -0.700354 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.025733 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.025733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.199010
Printed all double excitations greater than 0.019871
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.2411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2907 %
Double Excitation Contribution (+/-): 0.3575 % / 1.3518 %
||T1||/||T2|| : 7.5831
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 | | 0.696131 |
| 3 2 | 1 1 | 17 | | 0.696114 |
+-----------------------------------------------------------------------------+
| 7 1 2 5 | 8 8 1 1 | 24 94 | (-) 46676 | 0.035670 |
| 2 2 7 6 | 15 6 1 1 | 84 119 | (-) 48836 | 0.035671 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.198283
Printed all double excitations greater than 0.026148
*******************************************************************************
--------------------------
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 0.5290547795 14.3963128744
2 0.5535765243 15.0635834919
3 1.0370552236 28.2197081369
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.006981531427954
@@ 5 2 -197.982459786691663
@@ 5 3 -197.498981087354679
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9401 %
Double Excitation Contribution : 3.0599 %
||T1||/||T2|| : 5.6285
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 | | 0.694337 |
| 3 7 | 1 1 | 129 | | -0.694337 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.042250 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.054671 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.042250 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.054671 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.196916
Printed all double excitations greater than 0.034985
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7436 %
Double Excitation Contribution : 3.2564 %
||T1||/||T2|| : 5.4506
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 | | 0.693963 |
| 3 7 | 1 1 | 129 | | 0.693963 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.039134 |
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.041867 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.053731 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.041867 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | -0.039134 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.053731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.196717
Printed all double excitations greater than 0.036091
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.2197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2145 %
Double Excitation Contribution : 3.7855 %
||T1||/||T2|| : 5.0415
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 | | 0.962934 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 14 2 1 2 | 85 29 | 4089 | -0.056917 |
| 1 1 5 1 | 14 2 1 2 | 100 29 | 4104 | -0.056917 |
| 3 1 7 1 | 15 1 1 2 | 143 28 | 4004 | -0.056604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.196178
Printed all double excitations greater than 0.038913
*******************************************************************************
--------------------------
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 0.4997026054 13.5975995853
2 0.5194543777 14.1350726519
3 1.0134239660 27.5766689063
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.036333705608826
@@ 5 2 -198.016581933247437
@@ 5 3 -197.522612344979905
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1354 %
Double Excitation Contribution (+/-): 0.2725 % / 0.5921 %
||T1||/||T2|| : 10.7080
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 | | 0.698217 |
| 3 7 | 1 1 | 129 | | 0.698217 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.022093 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.022093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.199134
Printed all double excitations greater than 0.018597
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0605 %
Double Excitation Contribution (+/-): 0.2430 % / 0.6966 %
||T1||/||T2|| : 10.2681
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 | | -0.701028 |
| 3 7 | 1 1 | 129 | | 0.701028 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | -0.020650 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.022296 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | 0.020650 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.022296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.199058
Printed all double excitations greater than 0.019386
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.5767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8560 %
Double Excitation Contribution (+/-): 0.3438 % / 0.8002 %
||T1||/||T2|| : 9.2957
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 | | 0.958869 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 14 2 1 2 | 85 29 | (+) 4089 | -0.023511 |
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | 0.028544 |
| 1 1 5 1 | 14 2 1 2 | 100 29 | (+) 4104 | -0.023511 |
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | 0.028544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.198853
Printed all double excitations greater than 0.021392
*******************************************************************************
--------------------------
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 0.4731245005 12.8743725631
2 0.6312712342 17.1777640946
3 1.1473101306 31.2198967722
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.062911810445286
@@ 6 2 -197.904765076771668
@@ 6 3 -197.388726180358418
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8843 %
Double Excitation Contribution : 3.1157 %
||T1||/||T2|| : 5.5763
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 | | 0.963941 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.068363 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.050940 |
| 5 5 2 5 | 16 16 1 1 | 46 100 | 28118 | -0.039408 |
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.036577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.196860
Printed all double excitations greater than 0.035303
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7309 %
Double Excitation Contribution : 3.2691 %
||T1||/||T2|| : 5.4396
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 | | 0.961839 |
+-----------------------------------------------------------------------------+
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.072243 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | -0.056484 |
| 2 5 5 5 | 6 17 1 1 | 72 101 | 28260 | -0.036419 |
| 1 5 6 5 | 18 17 1 1 | 99 101 | 28287 | -0.036700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.196704
Printed all double excitations greater than 0.036161
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.2199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7664 %
Double Excitation Contribution : 6.2336 %
||T1||/||T2|| : 3.8784
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 | | 0.949754 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.107842 |
| 6 5 2 6 | 1 25 1 1 | 57 105 | 14929 | -0.066359 |
| 2 1 5 1 | 15 11 1 2 | 81 38 | 20961 | -0.072463 |
| 1 1 6 1 | 15 11 1 2 | 96 38 | 20976 | -0.059878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.193666
Printed all double excitations greater than 0.049934
*******************************************************************************
--------------------------
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 0.4579845014 12.4623922306
2 0.6278776926 17.0854211300
3 1.1390903284 30.9962245769
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.078051809544547
@@ 6 2 -197.908158618383027
@@ 6 3 -197.396945982538114
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0577 %
Double Excitation Contribution (+/-): 0.2574 % / 0.6849 %
||T1||/||T2|| : 10.2527
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 | | 0.977846 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.030613 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | -0.020374 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.026313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.199055
Printed all double excitations greater than 0.019415
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0854 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9624 %
Double Excitation Contribution (+/-): 0.2772 % / 0.7604 %
||T1||/||T2|| : 9.7663
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 | | 0.977307 |
+-----------------------------------------------------------------------------+
| 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | 0.033807 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | (+) 28360 | -0.023538 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | 0.028958 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.198960
Printed all double excitations greater than 0.020372
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.9962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9721 %
Double Excitation Contribution (+/-): 0.4777 % / 1.5502 %
||T1||/||T2|| : 6.9507
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 | | 0.971424 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | -0.052978 |
| 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | -0.035377 |
| 2 1 5 1 | 15 11 1 2 | 81 38 | (-) 20961 | 0.037549 |
| 1 1 6 1 | 15 11 1 2 | 96 38 | (-) 20976 | 0.030740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.197962
Printed all double excitations greater than 0.028481
*******************************************************************************
--------------------------
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 0.4731245005 12.8743725631
2 0.6312712342 17.1777640946
3 1.1473101306 31.2198967722
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.062911810445286
@@ 7 2 -197.904765076771668
@@ 7 3 -197.388726180358447
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8843 %
Double Excitation Contribution : 3.1157 %
||T1||/||T2|| : 5.5763
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 | | 0.963941 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 7 26 2 1 | 22 110 | 38998 | -0.039408 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.068363 |
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.036577 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.050940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.196860
Printed all double excitations greater than 0.035303
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7309 %
Double Excitation Contribution : 3.2691 %
||T1||/||T2|| : 5.4396
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 | | 0.961839 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | -0.056484 |
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.072243 |
| 5 5 3 5 | 10 27 1 1 | 48 111 | 39140 | -0.036419 |
| 1 5 7 5 | 1 27 1 1 | 90 111 | 39182 | -0.036700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.196704
Printed all double excitations greater than 0.036161
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.2199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7664 %
Double Excitation Contribution : 6.2336 %
||T1||/||T2|| : 3.8784
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 | | 0.949754 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 13 5 2 1 | 41 93 | 13197 | -0.066359 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.107842 |
| 5 1 3 1 | 19 21 1 2 | 57 48 | 31841 | -0.059878 |
| 3 1 5 1 | 6 21 1 2 | 72 48 | 31856 | -0.072463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.193666
Printed all double excitations greater than 0.049934
*******************************************************************************
--------------------------
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 0.4579845014 12.4623922306
2 0.6278776926 17.0854211300
3 1.1390903284 30.9962245769
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.078051809544547
@@ 7 2 -197.908158618383055
@@ 7 3 -197.396945982538114
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0577 %
Double Excitation Contribution (+/-): 0.2574 % / 0.6849 %
||T1||/||T2|| : 10.2527
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 | | 0.977846 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | 0.020374 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.030613 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | 0.026313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.199055
Printed all double excitations greater than 0.019415
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0854 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9624 %
Double Excitation Contribution (+/-): 0.2772 % / 0.7604 %
||T1||/||T2|| : 9.7663
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 | | 0.977307 |
+-----------------------------------------------------------------------------+
| 4 7 7 6 | 6 6 1 1 | 114 60 | (+) 23546 | 0.023538 |
| 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | 0.028958 |
| 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | 0.033807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.198960
Printed all double excitations greater than 0.020372
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.9962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9721 %
Double Excitation Contribution (+/-): 0.4777 % / 1.5502 %
||T1||/||T2|| : 6.9507
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 | | 0.971424 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | -0.035377 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | -0.052978 |
| 5 1 3 1 | 19 21 1 2 | 57 48 | (-) 31841 | 0.030740 |
| 3 1 5 1 | 6 21 1 2 | 72 48 | (-) 31856 | 0.037549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.197962
Printed all double excitations greater than 0.028481
*******************************************************************************
--------------------------
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 0.5290548535 14.3963148856
2 0.5335946480 14.5198489795
3 1.3656581734 37.1614492564
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.006981457516588
@@ 8 2 -198.002441662959967
@@ 8 3 -197.170378137553541
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9401 %
Double Excitation Contribution : 3.0599 %
||T1||/||T2|| : 5.6286
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 | | 0.694337 |
| 3 6 | 1 1 | 55 | | 0.694337 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.047988 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.041111 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.047988 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.041111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.196916
Printed all double excitations greater than 0.034985
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0634 %
Double Excitation Contribution : 2.9366 %
||T1||/||T2|| : 5.7492
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 | | -0.694666 |
| 3 6 | 1 1 | 55 | | 0.694666 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.047751 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.039312 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.047751 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.039312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.197042
Printed all double excitations greater than 0.034273
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.1614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3341 %
Double Excitation Contribution : 99.6659 %
||T1||/||T2|| : 0.0579
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 | | 0.038055 |
| 7 2 | 1 1 | 17 | | 0.038109 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | 0.607489 |
| 1 8 6 6 | 8 3 1 1 | 89 83 | 21613 | -0.258125 |
| 3 5 5 6 | 15 10 1 1 | 81 90 | 35873 | 0.608247 |
| 3 5 5 6 | 15 11 1 1 | 81 91 | 35989 | -0.258246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9355
Printed all single excitations greater than 0.011561
Printed all double excitations greater than 0.199666
*******************************************************************************
--------------------------
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 0.5194531636 14.1350396138
2 0.5348281650 14.5534146845
3 1.3444949765 36.5855693726
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.016583147375172
@@ 8 2 -198.001208145959396
@@ 8 3 -197.191541334523123
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0604 %
Double Excitation Contribution (+/-): 0.2430 % / 0.6966 %
||T1||/||T2|| : 10.2680
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 | | 0.701028 |
| 3 6 | 1 1 | 55 | | 0.701028 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.022964 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.019981 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.022964 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.019981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.199058
Printed all double excitations greater than 0.019386
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0050 %
Double Excitation Contribution (+/-): 0.2584 % / 0.7366 %
||T1||/||T2|| : 9.9753
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 | | -0.701617 |
| 3 6 | 1 1 | 55 | | 0.701617 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.023027 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.020732 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.023027 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.020732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.199003
Printed all double excitations greater than 0.019950
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.5856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2985 %
Double Excitation Contribution (+/-): 0.0964 % / 99.6051 %
||T1||/||T2|| : 0.0547
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 | | 0.037674 |
| 7 2 | 1 1 | 17 | | 0.037674 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 89 82 | (-) 21497 | 0.664243 |
| 3 5 5 6 | 15 10 1 1 | 81 90 | (-) 35873 | 0.664243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9409
Printed all single excitations greater than 0.010927
Printed all double excitations greater than 0.199701
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 : -198.5360363109750210
Iter. 1: Coupled cluster CC3 energy : -198.5483697548298210
Iter. 2: Coupled cluster CC3 energy : -198.5481424461254960
Iter. 3: Coupled cluster CC3 energy : -198.5482550531098127
Iter. 4: Coupled cluster CC3 energy : -198.5482827352368247
Iter. 5: Coupled cluster CC3 energy : -198.5482788501203970
Iter. 6: Coupled cluster CC3 energy : -198.5482787489689542
Iter. 7: Coupled cluster CC3 energy : -198.5482788587919742
Iter. 8: Coupled cluster CC3 energy : -198.5482788529887728
CC3 energy converged to within 0.10D-07 is -198.548278852989
Final 2-norm of the CC vector function: 3.09166176D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.0059834266
Total RSTAR energy: -198.5360363110
Total CC3 energy: -198.5482788530
+--------------------------------------------+
! 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= 1.079728
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7437342573 20.2380386265
2 0.8243844928 22.4326431715
3 1.0702690349 29.1235019166
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.804544595650896
@@ 1 2 -197.723894360146630
@@ 1 3 -197.478009818093682
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.2380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6518 %
Double Excitation Contribution : 3.3482 %
||T1||/||T2|| : 5.3728
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 | | -0.692332 |
| 7 7 | 1 1 | 128 | | 0.692332 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.062845 |
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.062845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.196623
Printed all double excitations greater than 0.036596
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.4326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6884 %
Double Excitation Contribution : 4.3116 %
||T1||/||T2|| : 4.7110
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 | | 0.678199 |
| 7 7 | 1 1 | 128 | | 0.678199 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | -0.063732 |
| 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | -0.101112 |
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.063732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.195641
Printed all double excitations greater than 0.041529
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.1235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.8543 %
Double Excitation Contribution : 24.1457 %
||T1||/||T2|| : 1.7724
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 | | 0.838457 |
+-----------------------------------------------------------------------------+
| 1 1 6 6 | 1 1 1 1 | 82 82 | 40994 | -0.275081 |
| 1 1 7 7 | 1 1 1 1 | 90 90 | 48472 | -0.275081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9243
Printed all single excitations greater than 0.174189
Printed all double excitations greater than 0.098277
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= 1.070269
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.743722 20.237707
2 0.824362 22.432029
3 1.070462 29.128762
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= 1.070462
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.743723 20.237720
2 0.824363 22.432052
3 1.070460 29.128705
Converged root to diff. 0.000002 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -197.477818596557881
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.2377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6539 %
Double Excitation Contribution : 3.3461 %
||T1||/||T2|| : 5.3745
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 | | -0.692340 |
| 7 7 | 1 1 | 128 | | 0.692340 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.062813 |
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.062813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.196625
Printed all double excitations greater than 0.036585
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.4321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6930 %
Double Excitation Contribution : 4.3070 %
||T1||/||T2|| : 4.7136
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 | | 0.678219 |
| 7 7 | 1 1 | 128 | | 0.678219 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | -0.063683 |
| 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | -0.101022 |
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.063683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.195646
Printed all double excitations greater than 0.041507
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.1287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.4587 %
Double Excitation Contribution : 23.5413 %
||T1||/||T2|| : 1.8022
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 | | 0.841869 |
+-----------------------------------------------------------------------------+
| 1 1 6 6 | 1 1 1 1 | 82 82 | 40994 | -0.270924 |
| 1 1 7 7 | 1 1 1 1 | 90 90 | 48472 | -0.270924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9250
Printed all single excitations greater than 0.174881
Printed all double excitations greater than 0.097039
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= 0.824363
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.743398 20.228877
2 0.823787 22.416374
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= 0.823787
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.743396 20.228842
2 0.823784 22.416316
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 -197.724494367117842
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.2288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7075 %
Double Excitation Contribution : 3.2925 %
||T1||/||T2|| : 5.4196
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 | | -0.692534 |
| 7 7 | 1 1 | 128 | | 0.692534 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.061815 |
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.061815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.196680
Printed all double excitations greater than 0.036290
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.4163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8043 %
Double Excitation Contribution : 4.1957 %
||T1||/||T2|| : 4.7785
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 113 | | 0.678718 |
| 7 7 | 1 1 | 128 | | 0.678718 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | -0.062412 |
| 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | -0.098435 |
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.062412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.195759
Printed all double excitations greater than 0.040967
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.743396
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.743302 20.226271
Converged root to diff. 0.000095 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -197.804977052641362
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.2263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7231 %
Double Excitation Contribution : 3.2769 %
||T1||/||T2|| : 5.4329
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 | | -0.692591 |
| 7 7 | 1 1 | 128 | | 0.692591 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.061532 |
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.061532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.196696
Printed all double excitations greater than 0.036204
--------------------------
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= 1.017464
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7087844107 19.2870049224
2 0.7297080699 19.8563666498
3 1.0184526831 27.7135072585
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.839494442260502
@@ 1 2 -197.818570783138739
@@ 1 3 -197.529826169926110
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.2870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0019 %
Double Excitation Contribution (+/-): 0.5030 % / 0.4951 %
||T1||/||T2|| : 9.9596
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 | | 0.691102 |
| 7 7 | 1 1 | 128 | | 0.691102 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.043436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.198999
Printed all double excitations greater than 0.019981
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8564 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8372 %
Double Excitation Contribution (+/-): 0.2810 % / 0.8818 %
||T1||/||T2|| : 9.2195
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 | | 0.698103 |
| 7 7 | 1 1 | 128 | | -0.698103 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.051094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.198834
Printed all double excitations greater than 0.021567
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.7135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5717 %
Double Excitation Contribution (+/-): 0.4324 % / 0.9959 %
||T1||/||T2|| : 8.3073
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 | | 0.951877 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 2 | 113 28 | (+) 6356 | -0.024261 |
| 6 1 6 1 | 1 1 1 2 | 113 28 | (-) 6356 | -0.033350 |
| 7 1 7 1 | 1 1 1 2 | 128 28 | (+) 8156 | -0.024261 |
| 7 1 7 1 | 1 1 1 2 | 128 28 | (-) 8156 | -0.033350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.198567
Printed all double excitations greater than 0.023903
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= 1.018453
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.708788 19.287099
2 0.729712 19.856462
3 1.018456 27.713604
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -197.529822612094790
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.2871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0019 %
Double Excitation Contribution (+/-): 0.5030 % / 0.4951 %
||T1||/||T2|| : 9.9596
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 | | 0.691102 |
| 7 7 | 1 1 | 128 | | 0.691102 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.043436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.198999
Printed all double excitations greater than 0.019981
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8565 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8372 %
Double Excitation Contribution (+/-): 0.2810 % / 0.8818 %
||T1||/||T2|| : 9.2195
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 | | 0.698103 |
| 7 7 | 1 1 | 128 | | -0.698103 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.051094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.198834
Printed all double excitations greater than 0.021567
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.7136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5717 %
Double Excitation Contribution (+/-): 0.4324 % / 0.9959 %
||T1||/||T2|| : 8.3073
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 | | 0.951877 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 2 | 113 28 | (+) 6356 | -0.024261 |
| 6 1 6 1 | 1 1 1 2 | 113 28 | (-) 6356 | -0.033350 |
| 7 1 7 1 | 1 1 1 2 | 128 28 | (+) 8156 | -0.024261 |
| 7 1 7 1 | 1 1 1 2 | 128 28 | (-) 8156 | -0.033350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.198567
Printed all double excitations greater than 0.023903
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= 0.729712
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.708269 19.272981
2 0.729258 19.844117
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= 0.729258
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.708268 19.272945
2 0.729257 19.844080
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 -197.819022297932008
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.2729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0213 %
Double Excitation Contribution (+/-): 0.4890 % / 0.4896 %
||T1||/||T2|| : 10.0588
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 | | 0.691169 |
| 7 7 | 1 1 | 128 | | 0.691169 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.042407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.199019
Printed all double excitations greater than 0.019786
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8605 %
Double Excitation Contribution (+/-): 0.2766 % / 0.8628 %
||T1||/||T2|| : 9.3145
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 | | 0.698189 |
| 7 7 | 1 1 | 128 | | -0.698189 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.049997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.198857
Printed all double excitations greater than 0.021349
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.708268
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.708240 19.272184
Converged root to diff. 0.000028 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -197.840039115319797
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.2722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0226 %
Double Excitation Contribution (+/-): 0.4883 % / 0.4891 %
||T1||/||T2|| : 10.0653
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 | | 0.691173 |
| 7 7 | 1 1 | 128 | | 0.691173 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.042358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.199020
Printed all double excitations greater than 0.019773
*******************************************************************************
--------------------------
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= 1.102514
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4824817807 13.1289971098
2 1.0057838686 27.3687712817
3 1.0784880715 29.3471532782
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.065797072256515
@@ 2 2 -197.542494984351464
@@ 2 3 -197.469790781533447
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3120 %
Double Excitation Contribution : 4.6880 %
||T1||/||T2|| : 4.5090
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 | | 0.970893 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | -0.046923 |
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.083965 |
| 1 5 2 5 | 17 15 1 1 | 47 99 | 11415 | -0.046297 |
| 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | -0.051551 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.101529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.195256
Printed all double excitations greater than 0.043303
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.3688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8787 %
Double Excitation Contribution : 4.1213 %
||T1||/||T2|| : 4.8233
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 | | 0.868175 |
| 5 6 | 3 1 | 83 | | -0.402538 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 15 17 1 1 | 15 101 | 11615 | -0.072366 |
| 2 5 1 5 | 15 17 2 1 | 30 101 | 11630 | -0.051212 |
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.059760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.195835
Printed all double excitations greater than 0.040602
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.3472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.0096 %
Double Excitation Contribution : 83.9904 %
||T1||/||T2|| : 0.4366
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 | | -0.376727 |
| 2 1 | 1 2 | 16 | | -0.092281 |
+-----------------------------------------------------------------------------+
| 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | 0.571532 |
| 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | -0.662205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.080024
Printed all double excitations greater than 0.183293
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= 1.078488
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.482418 13.127256
2 1.005774 27.368506
3 1.080388 29.398865
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= 1.080388
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.482424 13.127438
2 1.005776 27.368551
3 1.080240 29.394815
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= 1.080240
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.482424 13.127424
2 1.005776 27.368548
3 1.080250 29.395090
Converged root to diff. -0.000010 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -197.468029150578190
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3267 %
Double Excitation Contribution : 4.6733 %
||T1||/||T2|| : 4.5164
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 | | 0.970969 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | -0.046826 |
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.083698 |
| 1 5 2 5 | 17 15 1 1 | 47 99 | 11415 | -0.046217 |
| 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | -0.051481 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.101266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.195271
Printed all double excitations greater than 0.043236
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.3685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8916 %
Double Excitation Contribution : 4.1084 %
||T1||/||T2|| : 4.8312
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 | | 0.868284 |
| 5 6 | 3 1 | 83 | | -0.402487 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 15 17 1 1 | 15 101 | 11615 | -0.072279 |
| 2 5 1 5 | 15 17 2 1 | 30 101 | 11630 | -0.051127 |
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.059360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.195849
Printed all double excitations greater than 0.040538
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.3951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.0347 %
Double Excitation Contribution : 82.9653 %
||T1||/||T2|| : 0.4531
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 | | -0.386669 |
| 2 1 | 1 2 | 16 | | -0.103238 |
+-----------------------------------------------------------------------------+
| 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | 0.568852 |
| 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | -0.657081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.082546
Printed all double excitations greater than 0.182171
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= 1.005776
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.482237 13.122338
2 1.005744 27.367696
Converged root to diff. 0.000031 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -197.542534487175629
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3691 %
Double Excitation Contribution : 4.6309 %
||T1||/||T2|| : 4.5381
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 | | 0.971190 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | -0.046551 |
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.082904 |
| 1 5 2 5 | 17 15 1 1 | 47 99 | 11415 | -0.045996 |
| 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | -0.051282 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.100493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.195314
Printed all double excitations greater than 0.043039
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.3677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9298 %
Double Excitation Contribution : 4.0702 %
||T1||/||T2|| : 4.8548
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 | | 0.868608 |
| 5 6 | 3 1 | 83 | | -0.402310 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 15 17 1 1 | 15 101 | 11615 | -0.072042 |
| 2 5 1 5 | 15 17 2 1 | 30 101 | 11630 | -0.050895 |
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.058146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.195888
Printed all double excitations greater than 0.040349
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.482237
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.481232 13.094997
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.481232
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.481230 13.094933
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 -198.067048922100270
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6061 %
Double Excitation Contribution : 4.3939 %
||T1||/||T2|| : 4.6647
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 | | 0.972420 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | -0.044958 |
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.078507 |
| 1 5 2 5 | 17 15 1 1 | 47 99 | 11415 | -0.044693 |
| 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | -0.050101 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.096166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.195557
Printed all double excitations greater than 0.041923
*******************************************************************************
--------------------------
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= 1.084947
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4681952467 12.7402407431
2 0.9648411725 26.2546638453
3 1.0640049487 28.9530474607
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.080083606292163
@@ 2 2 -197.583437680530807
@@ 2 3 -197.484273904276506
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5015 %
Double Excitation Contribution (+/-): 0.4282 % / 1.0703 %
||T1||/||T2|| : 8.1075
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 | | 0.982417 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | -0.035947 |
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.042286 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.046555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198496
Printed all double excitations greater than 0.024483
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.2547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9379 %
Double Excitation Contribution (+/-): 0.2637 % / 0.7984 %
||T1||/||T2|| : 9.6518
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 | | 0.807369 |
| 5 6 | 3 1 | 83 | | -0.509078 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 15 17 1 1 | 15 101 | (-) 11615 | 0.025184 |
| 2 5 1 5 | 15 17 2 1 | 30 101 | (-) 11630 | 0.022377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.198935
Printed all double excitations greater than 0.020611
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.9530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.2448 %
Double Excitation Contribution (+/-): 83.2121 % / 5.5431 %
||T1||/||T2|| : 0.3559
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 | | -0.234561 |
| 2 1 | 1 2 | 16 | | -0.189394 |
| 5 6 | 3 1 | 83 | | -0.124138 |
+-----------------------------------------------------------------------------+
| 4 1 7 5 | 4 15 1 1 | 112 101 | (+) 37928 | 0.877707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9363
Printed all single excitations greater than 0.067067
Printed all double excitations greater than 0.188420
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= 1.064005
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.468144 12.738844
2 0.964836 26.254514
3 1.065596 28.996338
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= 1.065596
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.468154 12.739108
2 0.964838 26.254588
3 1.065476 28.993087
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= 1.065476
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.468153 12.739088
2 0.964838 26.254582
3 1.065484 28.993305
Converged root to diff. -0.000008 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -197.482794453871776
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5056 %
Double Excitation Contribution (+/-): 0.4269 % / 1.0674 %
||T1||/||T2|| : 8.1190
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 | | 0.982440 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | -0.035852 |
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.042184 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.046458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198500
Printed all double excitations greater than 0.024449
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.2546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9401 %
Double Excitation Contribution (+/-): 0.2633 % / 0.7967 %
||T1||/||T2|| : 9.6615
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 | | 0.807408 |
| 5 6 | 3 1 | 83 | | -0.509050 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 15 17 1 1 | 15 101 | (-) 11615 | 0.025155 |
| 2 5 1 5 | 15 17 2 1 | 30 101 | (-) 11630 | 0.022347 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.198937
Printed all double excitations greater than 0.020591
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.9933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.0345 %
Double Excitation Contribution (+/-): 81.8087 % / 5.1568 %
||T1||/||T2|| : 0.3871
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 | | -0.249628 |
| 2 1 | 1 2 | 16 | | -0.207254 |
| 5 6 | 3 1 | 83 | | -0.134348 |
+-----------------------------------------------------------------------------+
| 4 1 7 5 | 4 15 1 1 | 112 101 | (+) 37928 | 0.870128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9383
Printed all single excitations greater than 0.072207
Printed all double excitations greater than 0.186511
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= 0.964838
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.467865 12.731246
2 0.964788 26.253215
Converged root to diff. 0.000050 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -197.583490918815698
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5248 %
Double Excitation Contribution (+/-): 0.4211 % / 1.0541 %
||T1||/||T2|| : 8.1724
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 | | 0.982546 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | -0.035337 |
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.041663 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.045949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198519
Printed all double excitations greater than 0.024291
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.2532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9513 %
Double Excitation Contribution (+/-): 0.2612 % / 0.7875 %
||T1||/||T2|| : 9.7135
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 | | 0.807806 |
| 5 6 | 3 1 | 83 | | -0.508598 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 15 17 1 1 | 15 101 | (-) 11615 | 0.025024 |
| 2 5 1 5 | 15 17 2 1 | 30 101 | (-) 11630 | 0.022233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9552
Printed all single excitations greater than 0.198948
Printed all double excitations greater than 0.020482
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.467865
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.466832 12.703138
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.466832
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.466828 12.703023
Converged root to diff. 0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -198.081451331458624
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5995 %
Double Excitation Contribution (+/-): 0.3985 % / 1.0020 %
||T1||/||T2|| : 8.3906
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 | | 0.982947 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | -0.033350 |
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.039655 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.043961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.198595
Printed all double excitations greater than 0.023669
*******************************************************************************
--------------------------
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= 1.102514
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4824817807 13.1289971098
2 1.0057838686 27.3687712817
3 1.0784880715 29.3471532782
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.065797072256544
@@ 3 2 -197.542494984351464
@@ 3 3 -197.469790781533533
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3120 %
Double Excitation Contribution : 4.6880 %
||T1||/||T2|| : 4.5090
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 | | 0.970893 |
+-----------------------------------------------------------------------------+
| 4 5 2 5 | 8 25 1 1 | 38 109 | 12566 | -0.046297 |
| 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | -0.051551 |
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.083965 |
| 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | -0.046923 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.101529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.195256
Printed all double excitations greater than 0.043303
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.3688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8787 %
Double Excitation Contribution : 4.1213 %
||T1||/||T2|| : 4.8233
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 | | 0.868175 |
| 5 7 | 3 1 | 91 | | -0.402538 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 6 27 1 1 | 6 111 | 12766 | -0.072366 |
| 5 5 7 5 | 19 26 1 1 | 107 110 | 12751 | -0.051212 |
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.059760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.195835
Printed all double excitations greater than 0.040602
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.3472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.0096 %
Double Excitation Contribution : 83.9904 %
||T1||/||T2|| : 0.4366
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 | | -0.376727 |
| 3 1 | 1 2 | 16 | | -0.092281 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | 0.571532 |
| 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | -0.662205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.080024
Printed all double excitations greater than 0.183293
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= 1.078488
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.482418 13.127256
2 1.005774 27.368506
3 1.080388 29.398865
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= 1.080388
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.482424 13.127438
2 1.005776 27.368551
3 1.080240 29.394815
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= 1.080240
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.482424 13.127424
2 1.005776 27.368548
3 1.080250 29.395090
Converged root to diff. -0.000010 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -197.468029150578246
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3267 %
Double Excitation Contribution : 4.6733 %
||T1||/||T2|| : 4.5164
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 | | 0.970969 |
+-----------------------------------------------------------------------------+
| 4 5 2 5 | 8 25 1 1 | 38 109 | 12566 | -0.046217 |
| 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | -0.051481 |
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.083698 |
| 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | -0.046826 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.101266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.195271
Printed all double excitations greater than 0.043236
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.3685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8916 %
Double Excitation Contribution : 4.1084 %
||T1||/||T2|| : 4.8312
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 | | 0.868284 |
| 5 7 | 3 1 | 91 | | -0.402487 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 6 27 1 1 | 6 111 | 12766 | -0.072279 |
| 5 5 7 5 | 19 26 1 1 | 107 110 | 12751 | -0.051127 |
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.059360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.195849
Printed all double excitations greater than 0.040538
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.3951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.0347 %
Double Excitation Contribution : 82.9653 %
||T1||/||T2|| : 0.4531
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 | | -0.386669 |
| 3 1 | 1 2 | 16 | | -0.103238 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | 0.568852 |
| 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | -0.657081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.082546
Printed all double excitations greater than 0.182171
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= 1.005776
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.482237 13.122338
2 1.005744 27.367696
Converged root to diff. 0.000031 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -197.542534487175658
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3691 %
Double Excitation Contribution : 4.6309 %
||T1||/||T2|| : 4.5381
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 | | 0.971190 |
+-----------------------------------------------------------------------------+
| 4 5 2 5 | 8 25 1 1 | 38 109 | 12566 | -0.045996 |
| 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | -0.051282 |
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.082904 |
| 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | -0.046551 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.100493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.195314
Printed all double excitations greater than 0.043039
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.3677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9298 %
Double Excitation Contribution : 4.0702 %
||T1||/||T2|| : 4.8548
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 | | 0.868608 |
| 5 7 | 3 1 | 91 | | -0.402310 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 6 27 1 1 | 6 111 | 12766 | -0.072042 |
| 5 5 7 5 | 19 26 1 1 | 107 110 | 12751 | -0.050895 |
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.058146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.195888
Printed all double excitations greater than 0.040349
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.482237
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.481232 13.094997
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.481232
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.481230 13.094933
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 -198.067048922100298
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6061 %
Double Excitation Contribution : 4.3939 %
||T1||/||T2|| : 4.6647
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 | | 0.972420 |
+-----------------------------------------------------------------------------+
| 4 5 2 5 | 8 25 1 1 | 38 109 | 12566 | -0.044693 |
| 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | -0.050101 |
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.078507 |
| 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | -0.044958 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.096166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.195557
Printed all double excitations greater than 0.041923
*******************************************************************************
--------------------------
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= 1.084947
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4681952467 12.7402407431
2 0.9648411725 26.2546638453
3 1.0640049487 28.9530474607
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.080083606292163
@@ 3 2 -197.583437680530778
@@ 3 3 -197.484273904276620
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5015 %
Double Excitation Contribution (+/-): 0.4282 % / 1.0703 %
||T1||/||T2|| : 8.1075
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 | | 0.982417 |
+-----------------------------------------------------------------------------+
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.042286 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.046555 |
| 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | 0.035947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198496
Printed all double excitations greater than 0.024483
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.2547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9379 %
Double Excitation Contribution (+/-): 0.2637 % / 0.7984 %
||T1||/||T2|| : 9.6518
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 | | 0.807369 |
| 5 7 | 3 1 | 91 | | -0.509078 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 6 27 1 1 | 6 111 | (-) 12766 | 0.025184 |
| 5 5 7 5 | 19 26 1 1 | 107 110 | (-) 12751 | 0.022377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.198935
Printed all double excitations greater than 0.020611
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.9530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.2448 %
Double Excitation Contribution (+/-): 83.2121 % / 5.5431 %
||T1||/||T2|| : 0.3559
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 | | -0.234561 |
| 3 1 | 1 2 | 16 | | -0.189394 |
| 5 7 | 3 1 | 91 | | -0.124138 |
+-----------------------------------------------------------------------------+
| 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | -0.877707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9363
Printed all single excitations greater than 0.067067
Printed all double excitations greater than 0.188420
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= 1.064005
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.468144 12.738844
2 0.964836 26.254514
3 1.065596 28.996338
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= 1.065596
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.468154 12.739108
2 0.964838 26.254588
3 1.065476 28.993087
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= 1.065476
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.468153 12.739088
2 0.964838 26.254582
3 1.065484 28.993305
Converged root to diff. -0.000008 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -197.482794453871890
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5056 %
Double Excitation Contribution (+/-): 0.4269 % / 1.0674 %
||T1||/||T2|| : 8.1190
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 | | 0.982440 |
+-----------------------------------------------------------------------------+
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.042184 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.046458 |
| 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | 0.035852 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198500
Printed all double excitations greater than 0.024449
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.2546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9401 %
Double Excitation Contribution (+/-): 0.2633 % / 0.7967 %
||T1||/||T2|| : 9.6615
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 | | 0.807408 |
| 5 7 | 3 1 | 91 | | -0.509050 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 6 27 1 1 | 6 111 | (-) 12766 | 0.025155 |
| 5 5 7 5 | 19 26 1 1 | 107 110 | (-) 12751 | 0.022347 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.198937
Printed all double excitations greater than 0.020591
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.9933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.0345 %
Double Excitation Contribution (+/-): 81.8087 % / 5.1568 %
||T1||/||T2|| : 0.3871
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 | | -0.249628 |
| 3 1 | 1 2 | 16 | | -0.207254 |
| 5 7 | 3 1 | 91 | | -0.134348 |
+-----------------------------------------------------------------------------+
| 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | -0.870128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9383
Printed all single excitations greater than 0.072207
Printed all double excitations greater than 0.186511
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= 0.964838
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.467865 12.731246
2 0.964788 26.253215
Converged root to diff. 0.000050 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -197.583490918815954
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5248 %
Double Excitation Contribution (+/-): 0.4211 % / 1.0541 %
||T1||/||T2|| : 8.1724
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 | | 0.982546 |
+-----------------------------------------------------------------------------+
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.041663 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.045949 |
| 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | 0.035337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198519
Printed all double excitations greater than 0.024291
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.2532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9513 %
Double Excitation Contribution (+/-): 0.2612 % / 0.7875 %
||T1||/||T2|| : 9.7135
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 | | 0.807806 |
| 5 7 | 3 1 | 91 | | -0.508598 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 6 27 1 1 | 6 111 | (-) 12766 | 0.025024 |
| 5 5 7 5 | 19 26 1 1 | 107 110 | (-) 12751 | 0.022233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9552
Printed all single excitations greater than 0.198948
Printed all double excitations greater than 0.020482
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.467865
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.466832 12.703138
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.466832
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.466828 12.703023
Converged root to diff. 0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -198.081451331458624
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5995 %
Double Excitation Contribution (+/-): 0.3985 % / 1.0020 %
||T1||/||T2|| : 8.3906
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 | | 0.982947 |
+-----------------------------------------------------------------------------+
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.039655 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.043961 |
| 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | 0.033350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.198595
Printed all double excitations greater than 0.023669
*******************************************************************************
--------------------------
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= 1.190858
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7439045697 20.2426730614
2 0.7440031911 20.2453566861
3 1.0460714265 28.4650514976
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.804374283298728
@@ 4 2 -197.804275661901244
@@ 4 3 -197.502207426488468
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.2427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7499 %
Double Excitation Contribution : 4.2501 %
||T1||/||T2|| : 4.7464
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 | | 0.689093 |
| 7 6 | 1 1 | 55 | | 0.689093 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.065981 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.060171 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.065981 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.060171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.195704
Printed all double excitations greater than 0.041232
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0918 %
Double Excitation Contribution : 3.9082 %
||T1||/||T2|| : 4.9586
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 | | 0.689839 |
| 7 6 | 1 1 | 55 | | -0.689838 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.058195 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.058195 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.058195 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.058195 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.196053
Printed all double excitations greater than 0.039538
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.4651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5390 %
Double Excitation Contribution : 99.4610 %
||T1||/||T2|| : 0.0736
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.051756 |
| 3 2 | 1 1 | 17 | | -0.051756 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 9 1 1 | 82 90 | 35790 | -0.876668 |
| 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | 0.255196 |
| 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | 0.255196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9509
Printed all single excitations greater than 0.014683
Printed all double excitations greater than 0.199460
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= 1.046071
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.743686 20.236735
2 0.743752 20.238510
3 1.057024 28.763100
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= 1.057024
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.743699 20.237092
2 0.743767 20.238924
3 1.056236 28.741651
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= 1.056236
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.743698 20.237052
2 0.743765 20.238879
3 1.056293 28.743201
Converged root to diff. -0.000057 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -197.491985621293111
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.2371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7986 %
Double Excitation Contribution : 4.2014 %
||T1||/||T2|| : 4.7751
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 | | 0.689269 |
| 7 6 | 1 1 | 55 | | 0.689269 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.065362 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.059565 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.065362 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.059565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.195754
Printed all double excitations greater than 0.040994
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1369 %
Double Excitation Contribution : 3.8631 %
||T1||/||T2|| : 4.9886
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 | | 0.690002 |
| 7 6 | 1 1 | 55 | | -0.690002 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.057566 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.057566 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.057566 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.057566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.196099
Printed all double excitations greater than 0.039309
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.7432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6288 %
Double Excitation Contribution : 99.3712 %
||T1||/||T2|| : 0.0795
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 | | -0.055910 |
| 3 2 | 1 1 | 17 | | -0.055910 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 9 1 1 | 82 90 | 35790 | -0.875070 |
| 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | 0.256530 |
| 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | 0.256530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9506
Printed all single excitations greater than 0.015860
Printed all double excitations greater than 0.199370
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= 0.743765
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.743304 20.226334
2 0.743313 20.226573
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= 0.743313
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.743303 20.226315
2 0.743312 20.226552
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 -197.804966731723312
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.2263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8952 %
Double Excitation Contribution : 4.1048 %
||T1||/||T2|| : 4.8334
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 | | 0.689619 |
| 7 6 | 1 1 | 55 | | 0.689619 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.064147 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.058373 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.064147 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.058373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.195852
Printed all double excitations greater than 0.040521
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2261 %
Double Excitation Contribution : 3.7739 %
||T1||/||T2|| : 5.0495
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 | | 0.690325 |
| 7 6 | 1 1 | 55 | | -0.690325 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.056343 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.056343 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.056343 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.056343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.196190
Printed all double excitations greater than 0.038853
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.743303
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.743303 20.226314
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 -197.804975452866671
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.2263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8952 %
Double Excitation Contribution : 4.1048 %
||T1||/||T2|| : 4.8334
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 | | 0.689619 |
| 7 6 | 1 1 | 55 | | 0.689619 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.064147 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.058373 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.064147 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.058373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.195852
Printed all double excitations greater than 0.040521
*******************************************************************************
--------------------------
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= 1.184839
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7300193635 19.8648373811
2 0.7440117489 20.2455895558
3 0.9972531963 27.1366398789
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.818259489480340
@@ 4 2 -197.804267104096766
@@ 4 3 -197.551025656696538
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.8648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8212 %
Double Excitation Contribution (+/-): 0.2841 % / 0.8947 %
||T1||/||T2|| : 9.1560
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 | | 0.698046 |
| 7 6 | 1 1 | 55 | | 0.698046 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.027946 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.023904 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.027946 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.023904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.198818
Printed all double excitations greater than 0.021714
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6959 %
Double Excitation Contribution (+/-): 0.2949 % / 1.0092 %
||T1||/||T2|| : 8.6996
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 | | 0.699204 |
| 7 6 | 1 1 | 55 | | -0.699204 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.032065 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | -0.024875 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.032065 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.024875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.198692
Printed all double excitations greater than 0.022839
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.1366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2697 %
Double Excitation Contribution (+/-): 0.1113 % / 99.6190 %
||T1||/||T2|| : 0.0520
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 | | 0.035391 |
| 3 2 | 1 1 | 17 | | -0.035391 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 9 1 1 | 82 90 | (-) 35790 | -0.884509 |
| 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | -0.249668 |
| 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | 0.249668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.010387
Printed all double excitations greater than 0.199730
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.997253
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.729671 19.855366
2 0.743707 20.237295
3 1.012138 27.541663
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= 1.012138
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.729696 19.856031
2 0.743728 20.237871
3 1.011029 27.511492
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= 1.011029
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.729692 19.855925
2 0.743724 20.237765
3 1.011111 27.513742
Converged root to diff. -0.000083 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -197.537167392449788
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.8559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8377 %
Double Excitation Contribution (+/-): 0.2810 % / 0.8812 %
||T1||/||T2|| : 9.2217
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 | | 0.698105 |
| 7 6 | 1 1 | 55 | | 0.698105 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.027540 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.023516 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.027540 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.023516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.198834
Printed all double excitations greater than 0.021562
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7149 %
Double Excitation Contribution (+/-): 0.2915 % / 0.9935 %
||T1||/||T2|| : 8.7646
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 | | 0.699271 |
| 7 6 | 1 1 | 55 | | -0.699271 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.031654 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | -0.024501 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.031654 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.024501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.198711
Printed all double excitations greater than 0.022672
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.5137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3073 %
Double Excitation Contribution (+/-): 0.1163 % / 99.5764 %
||T1||/||T2|| : 0.0555
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 | | 0.038110 |
| 3 2 | 1 1 | 17 | | -0.038110 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 9 1 1 | 82 90 | (-) 35790 | -0.883333 |
| 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | -0.251038 |
| 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | 0.251038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.011088
Printed all double excitations greater than 0.199692
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= 0.743724
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.729278 19.844652
2 0.743360 20.227866
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= 0.743360
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.729276 19.844622
2 0.743359 20.227837
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 -197.804919507220802
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.8446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8595 %
Double Excitation Contribution (+/-): 0.2768 % / 0.8637 %
||T1||/||T2|| : 9.3103
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 | | 0.698185 |
| 7 6 | 1 1 | 55 | | 0.698185 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.027022 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.023023 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.027022 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.023023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.198856
Printed all double excitations greater than 0.021359
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7399 %
Double Excitation Contribution (+/-): 0.2870 % / 0.9731 %
||T1||/||T2|| : 8.8519
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 | | 0.699362 |
| 7 6 | 1 1 | 55 | | -0.699362 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.031118 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | -0.024010 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.031118 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.024010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.198736
Printed all double excitations greater than 0.022451
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.729276
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.729261 19.844190
Converged root to diff. 0.000016 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -197.819018260320831
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.8442 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8605 %
Double Excitation Contribution (+/-): 0.2766 % / 0.8629 %
||T1||/||T2|| : 9.3145
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 | | 0.698189 |
| 7 6 | 1 1 | 55 | | 0.698189 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.027002 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.023004 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.027002 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.023004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.198857
Printed all double excitations greater than 0.021349
*******************************************************************************
--------------------------
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= 1.037055
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5317327092 14.4691830481
2 0.5559523431 15.1282328115
3 1.0369386312 28.2165354947
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.016546143751810
@@ 5 2 -197.992326509853115
@@ 5 3 -197.511340221828476
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9396 %
Double Excitation Contribution : 4.0604 %
||T1||/||T2|| : 4.8609
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 | | 0.690702 |
| 3 7 | 1 1 | 129 | | -0.690702 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.046847 |
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.049117 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.067954 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.049117 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.046847 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.067954 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.195897
Printed all double excitations greater than 0.040301
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5885 %
Double Excitation Contribution : 4.4115 %
||T1||/||T2|| : 4.6549
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 | | 0.689816 |
| 3 7 | 1 1 | 129 | | 0.689816 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.052392 |
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.049216 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.067760 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.049216 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | -0.052392 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.067760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.195539
Printed all double excitations greater than 0.042007
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.2165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7124 %
Double Excitation Contribution : 6.2876 %
||T1||/||T2|| : 3.8606
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 | | 0.949753 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 14 2 1 2 | 85 29 | 4089 | -0.075768 |
| 1 1 5 1 | 14 2 1 2 | 100 29 | 4104 | -0.075768 |
| 3 1 7 1 | 15 1 1 2 | 143 28 | 4004 | -0.063341 |
| 2 5 5 6 | 15 2 1 1 | 81 82 | 29783 | -0.082036 |
| 4 5 6 7 | 8 2 1 1 | 89 90 | 44175 | -0.082036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.193610
Printed all double excitations greater than 0.050150
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= 1.036939
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.531732 14.469174
2 0.555952 15.128223
3 1.036938 28.216530
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -197.511340429835968
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9396 %
Double Excitation Contribution : 4.0604 %
||T1||/||T2|| : 4.8609
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 | | 0.690702 |
| 3 7 | 1 1 | 129 | | -0.690702 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.046847 |
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.049117 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.067954 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.049117 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.046847 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.067954 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.195897
Printed all double excitations greater than 0.040301
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5885 %
Double Excitation Contribution : 4.4115 %
||T1||/||T2|| : 4.6549
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 | | 0.689816 |
| 3 7 | 1 1 | 129 | | 0.689816 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.052392 |
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.049216 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.067760 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.049216 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | -0.052392 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.067760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.195539
Printed all double excitations greater than 0.042007
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.2165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7124 %
Double Excitation Contribution : 6.2876 %
||T1||/||T2|| : 3.8606
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 | | 0.949753 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 14 2 1 2 | 85 29 | 4089 | -0.075768 |
| 1 1 5 1 | 14 2 1 2 | 100 29 | 4104 | -0.075768 |
| 3 1 7 1 | 15 1 1 2 | 143 28 | 4004 | -0.063341 |
| 2 5 5 6 | 15 2 1 1 | 81 82 | 29783 | -0.082036 |
| 4 5 6 7 | 8 2 1 1 | 89 90 | 44175 | -0.082036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.193610
Printed all double excitations greater than 0.050150
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= 0.555952
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.530895 14.446399
2 0.555007 15.102518
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= 0.555007
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.530894 14.446348
2 0.555005 15.102460
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 -197.993273644547202
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0947 %
Double Excitation Contribution : 3.9053 %
||T1||/||T2|| : 4.9605
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 | | 0.691264 |
| 3 7 | 1 1 | 129 | | -0.691264 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.044664 |
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.048162 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.065815 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.048162 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.044664 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.065815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.196056
Printed all double excitations greater than 0.039524
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7746 %
Double Excitation Contribution : 4.2254 %
||T1||/||T2|| : 4.7609
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 | | 0.690488 |
| 3 7 | 1 1 | 129 | | 0.690488 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.050020 |
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.048150 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.065420 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.048150 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | -0.050020 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.065420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.195729
Printed all double excitations greater than 0.041112
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.530894
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.530864 14.445531
Converged root to diff. 0.000030 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -198.017415345206757
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1011 %
Double Excitation Contribution : 3.8989 %
||T1||/||T2|| : 4.9647
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 | | 0.691288 |
| 3 7 | 1 1 | 129 | | -0.691288 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.044590 |
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.048117 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.065736 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.048117 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.044590 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.065736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.196062
Printed all double excitations greater than 0.039491
*******************************************************************************
--------------------------
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= 1.013424
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5036731572 13.7056437975
2 0.5227378286 14.2244198946
3 1.0145154271 27.6063690740
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.044605695765000
@@ 5 2 -198.025541024408568
@@ 5 3 -197.533763425880636
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8379 %
Double Excitation Contribution (+/-): 0.3722 % / 0.7899 %
||T1||/||T2|| : 9.2225
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 | | 0.697191 |
| 3 7 | 1 1 | 129 | | 0.697191 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | -0.022389 |
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.023235 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.028395 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | 0.023235 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.028395 |
| 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | 0.022389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.198835
Printed all double excitations greater than 0.021560
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7337 %
Double Excitation Contribution (+/-): 0.3298 % / 0.9365 %
||T1||/||T2|| : 8.8300
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 | | -0.699831 |
| 3 7 | 1 1 | 129 | | 0.699831 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | -0.026970 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.028814 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | 0.026970 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.028814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198730
Printed all double excitations greater than 0.022506
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.6064 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2846 %
Double Excitation Contribution (+/-): 0.5047 % / 1.2107 %
||T1||/||T2|| : 7.5694
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 | | 0.957140 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 14 2 1 2 | 85 29 | (+) 4089 | -0.032058 |
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | 0.037864 |
| 1 1 5 1 | 14 2 1 2 | 100 29 | (+) 4104 | -0.032058 |
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | 0.037864 |
| 2 5 5 6 | 15 2 1 1 | 81 82 | (-) 29783 | -0.026418 |
| 4 5 6 7 | 8 2 1 1 | 89 90 | (-) 44175 | -0.026418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.198277
Printed all double excitations greater than 0.026194
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= 1.014515
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.503678 13.705779
2 0.522743 14.224556
3 1.014520 27.606503
Converged root to diff. -0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -197.533758503395148
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8379 %
Double Excitation Contribution (+/-): 0.3722 % / 0.7899 %
||T1||/||T2|| : 9.2225
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 | | 0.697191 |
| 3 7 | 1 1 | 129 | | 0.697191 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | -0.022389 |
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.023235 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.028395 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | 0.023235 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.028395 |
| 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | 0.022389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.198835
Printed all double excitations greater than 0.021560
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7337 %
Double Excitation Contribution (+/-): 0.3298 % / 0.9365 %
||T1||/||T2|| : 8.8300
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 | | -0.699831 |
| 3 7 | 1 1 | 129 | | 0.699831 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | -0.026970 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.028814 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | 0.026970 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.028814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198730
Printed all double excitations greater than 0.022506
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.6065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2846 %
Double Excitation Contribution (+/-): 0.5047 % / 1.2107 %
||T1||/||T2|| : 7.5694
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 | | 0.957140 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 14 2 1 2 | 85 29 | (+) 4089 | -0.032058 |
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | 0.037864 |
| 1 1 5 1 | 14 2 1 2 | 100 29 | (+) 4104 | -0.032058 |
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | 0.037864 |
| 2 5 5 6 | 15 2 1 1 | 81 82 | (-) 29783 | -0.026418 |
| 4 5 6 7 | 8 2 1 1 | 89 90 | (-) 44175 | -0.026418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.198277
Printed all double excitations greater than 0.026194
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= 0.522743
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.502656 13.677958
2 0.521801 14.198939
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= 0.521801
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.502653 13.677873
2 0.521798 14.198854
Converged root to diff. 0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.026480551896782
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8855 %
Double Excitation Contribution (+/-): 0.3560 % / 0.7585 %
||T1||/||T2|| : 9.4195
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 | | 0.697359 |
| 3 7 | 1 1 | 129 | | 0.697359 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | -0.021374 |
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.022195 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.027341 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | 0.022195 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.027341 |
| 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | 0.021374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.198882
Printed all double excitations greater than 0.021114
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7857 %
Double Excitation Contribution (+/-): 0.3158 % / 0.8986 %
||T1||/||T2|| : 9.0194
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 | | -0.700019 |
| 3 7 | 1 1 | 129 | | 0.700019 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | -0.025890 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.027721 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | 0.025890 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.027721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.198782
Printed all double excitations greater than 0.022039
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.502653
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.502629 13.677228
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 -198.045649943836395
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8871 %
Double Excitation Contribution (+/-): 0.3555 % / 0.7575 %
||T1||/||T2|| : 9.4262
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 | | 0.697364 |
| 3 7 | 1 1 | 129 | | 0.697364 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | -0.021348 |
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.022167 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.027311 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | 0.022167 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.027311 |
| 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | 0.021348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
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 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= 1.147310
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4752663800 12.9326560690
2 0.6336259712 17.2418397491
3 1.1176918991 30.4139436936
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.073012472962120
@@ 6 2 -197.914652881739471
@@ 6 3 -197.430586953932078
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8303 %
Double Excitation Contribution : 4.1697 %
||T1||/||T2|| : 4.7940
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 | | 0.959004 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.087778 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.069049 |
| 5 5 2 5 | 16 16 1 1 | 46 100 | 28118 | -0.048004 |
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.043118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.195786
Printed all double excitations greater than 0.040840
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4936 %
Double Excitation Contribution : 4.5064 %
||T1||/||T2|| : 4.6033
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 | | 0.956128 |
+-----------------------------------------------------------------------------+
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.092907 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | -0.076471 |
| 2 5 5 5 | 6 17 1 1 | 72 101 | 28260 | -0.045162 |
| 1 5 6 5 | 18 17 1 1 | 99 101 | 28287 | -0.044067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.195442
Printed all double excitations greater than 0.042456
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.4139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 60.2740 %
Double Excitation Contribution : 39.7260 %
||T1||/||T2|| : 1.2318
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 | | 0.760247 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.408077 |
| 6 5 2 6 | 1 25 1 1 | 57 105 | 14929 | -0.403315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9525
Printed all single excitations greater than 0.155273
Printed all double excitations greater than 0.126057
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= 1.117692
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.475201 12.930866
2 0.633561 17.240061
3 1.118901 30.446853
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= 1.118901
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.475204 12.930957
2 0.633564 17.240159
3 1.118865 30.445858
Converged root to diff. 0.000037 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -197.429414120562910
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8426 %
Double Excitation Contribution : 4.1574 %
||T1||/||T2|| : 4.8014
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 | | 0.959061 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.087535 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.068808 |
| 5 5 2 5 | 16 16 1 1 | 46 100 | 28118 | -0.047908 |
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.043044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.195798
Printed all double excitations greater than 0.040779
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5086 %
Double Excitation Contribution : 4.4914 %
||T1||/||T2|| : 4.6114
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 | | 0.956197 |
+-----------------------------------------------------------------------------+
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.092655 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | -0.076216 |
| 2 5 5 5 | 6 17 1 1 | 72 101 | 28260 | -0.045062 |
| 1 5 6 5 | 18 17 1 1 | 99 101 | 28287 | -0.043985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.195457
Printed all double excitations greater than 0.042386
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.4459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 61.0043 %
Double Excitation Contribution : 38.9957 %
||T1||/||T2|| : 1.2508
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 | | 0.764868 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.414632 |
| 6 5 2 6 | 1 25 1 1 | 57 105 | 14929 | -0.383874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9509
Printed all single excitations greater than 0.156210
Printed all double excitations greater than 0.124893
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= 0.633564
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.474362 12.908053
2 0.632715 17.217045
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= 0.632715
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.474361 12.908007
2 0.632713 17.216995
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -197.915565925811137
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9080 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0076 %
Double Excitation Contribution : 3.9924 %
||T1||/||T2|| : 4.9038
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 | | 0.959828 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.084268 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.065569 |
| 5 5 2 5 | 16 16 1 1 | 46 100 | 28118 | -0.046615 |
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.042081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.195967
Printed all double excitations greater than 0.039962
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2170 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7084 %
Double Excitation Contribution : 4.2916 %
||T1||/||T2|| : 4.7224
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 | | 0.957122 |
+-----------------------------------------------------------------------------+
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.089241 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | -0.072754 |
| 2 5 5 5 | 6 17 1 1 | 72 101 | 28260 | -0.043743 |
| 1 5 6 5 | 18 17 1 1 | 99 101 | 28287 | -0.042910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.195661
Printed all double excitations greater than 0.041433
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.474361
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.474155 12.902418
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.474155
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.474155 12.902408
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 -198.074124064923751
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0500 %
Double Excitation Contribution : 3.9500 %
||T1||/||T2|| : 4.9312
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 | | 0.960038 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.083432 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.064751 |
| 5 5 2 5 | 16 16 1 1 | 46 100 | 28118 | -0.046273 |
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.041825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.196010
Printed all double excitations greater than 0.039749
*******************************************************************************
--------------------------
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= 1.139090
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4610292411 12.5452438122
2 0.6309331045 17.1685631186
3 1.1041456290 30.0453309342
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.087249611867207
@@ 6 2 -197.917345748443068
@@ 6 3 -197.444133223998136
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7226 %
Double Excitation Contribution (+/-): 0.3509 % / 0.9265 %
||T1||/||T2|| : 8.7912
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 | | 0.976285 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.039918 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | -0.028609 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.035350 |
| 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | 0.022808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.198719
Printed all double excitations greater than 0.022604
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5460 %
Double Excitation Contribution (+/-): 0.3955 % / 1.0585 %
||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 | |
+=============================================================================+
| 1 6 | 2 1 | 83 | | 0.975512 |
+-----------------------------------------------------------------------------+
| 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | 0.044136 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | (+) 28360 | -0.033054 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | 0.039036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.198541
Printed all double excitations greater than 0.024117
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.0453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 41.3846 %
Double Excitation Contribution (+/-): 13.1499 % / 45.4655 %
||T1||/||T2|| : 0.8403
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 | | 0.627946 |
+-----------------------------------------------------------------------------+
| 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | -0.445969 |
| 4 7 5 5 | 7 11 1 1 | 53 76 | (+) 49157 | 0.346581 |
| 4 7 5 5 | 7 11 1 1 | 53 76 | (-) 49157 | 0.446871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.128662
Printed all double excitations greater than 0.153121
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= 1.104146
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.460943 12.542887
2 0.630849 17.166263
3 1.106762 30.116514
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= 1.106762
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.460955 12.543219
2 0.630862 17.166627
3 1.106576 30.111473
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= 1.106576
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.460954 12.543195
2 0.630861 17.166601
3 1.106584 30.111678
Converged root to diff. -0.000008 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -197.441695024037955
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7273 %
Double Excitation Contribution (+/-): 0.3496 % / 0.9232 %
||T1||/||T2|| : 8.8074
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 | | 0.976306 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.039781 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | -0.028476 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.035213 |
| 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | 0.022757 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.198723
Printed all double excitations greater than 0.022563
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5520 %
Double Excitation Contribution (+/-): 0.3938 % / 1.0542 %
||T1||/||T2|| : 8.2500
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 | | 0.975538 |
+-----------------------------------------------------------------------------+
| 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | 0.043987 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | (+) 28360 | -0.032906 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | 0.038886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.198547
Printed all double excitations greater than 0.024066
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.1117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 50.9990 %
Double Excitation Contribution (+/-): 12.0153 % / 36.9857 %
||T1||/||T2|| : 1.0202
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 | | 0.698431 |
+-----------------------------------------------------------------------------+
| 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | -0.418530 |
| 4 7 5 5 | 7 11 1 1 | 53 76 | (+) 49157 | 0.330307 |
| 4 7 5 5 | 7 11 1 1 | 53 76 | (-) 49157 | 0.379261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.142827
Printed all double excitations greater than 0.140001
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= 0.630861
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.460012 12.517562
2 0.629937 17.141451
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= 0.629937
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.460009 12.517476
2 0.629933 17.141355
Converged root to diff. 0.000004 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -197.918345637668722
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7789 %
Double Excitation Contribution (+/-): 0.3352 % / 0.8859 %
||T1||/||T2|| : 8.9941
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 | | 0.976542 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.038226 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | -0.026979 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.033672 |
| 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | 0.022201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.198775
Printed all double excitations greater than 0.022101
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6191 %
Double Excitation Contribution (+/-): 0.3743 % / 1.0066 %
||T1||/||T2|| : 8.4508
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 | | 0.975823 |
+-----------------------------------------------------------------------------+
| 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | 0.042298 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | (+) 28360 | -0.031239 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | 0.037202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.198614
Printed all double excitations greater than 0.023503
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.460009
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.459761 12.510727
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.459761
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.459760 12.510706
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 -198.088518856883582
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7935 %
Double Excitation Contribution (+/-): 0.3311 % / 0.8753 %
||T1||/||T2|| : 9.0491
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 | | 0.976613 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.037786 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | -0.026562 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.033239 |
| 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | 0.022042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.198790
Printed all double excitations greater than 0.021968
*******************************************************************************
--------------------------
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= 1.147310
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4752663800 12.9326560690
2 0.6336259712 17.2418397491
3 1.1176918991 30.4139436936
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.073012472962120
@@ 7 2 -197.914652881739499
@@ 7 3 -197.430586953932107
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8303 %
Double Excitation Contribution : 4.1697 %
||T1||/||T2|| : 4.7940
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 | | 0.959004 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 7 26 2 1 | 22 110 | 38998 | -0.048004 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.087778 |
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.043118 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.069049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.195786
Printed all double excitations greater than 0.040840
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4936 %
Double Excitation Contribution : 4.5064 %
||T1||/||T2|| : 4.6033
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 | | 0.956128 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | -0.076471 |
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.092907 |
| 5 5 3 5 | 10 27 1 1 | 48 111 | 39140 | -0.045162 |
| 1 5 7 5 | 1 27 1 1 | 90 111 | 39182 | -0.044067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.195442
Printed all double excitations greater than 0.042456
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.4139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 60.2740 %
Double Excitation Contribution : 39.7260 %
||T1||/||T2|| : 1.2318
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 | | 0.760247 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 13 5 2 1 | 41 93 | 13197 | -0.403315 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.408077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9525
Printed all single excitations greater than 0.155273
Printed all double excitations greater than 0.126057
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= 1.117692
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.475201 12.930866
2 0.633561 17.240061
3 1.118901 30.446853
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= 1.118901
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.475204 12.930957
2 0.633564 17.240159
3 1.118865 30.445858
Converged root to diff. 0.000037 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -197.429414120562939
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8426 %
Double Excitation Contribution : 4.1574 %
||T1||/||T2|| : 4.8014
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 | | 0.959061 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 7 26 2 1 | 22 110 | 38998 | -0.047908 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.087535 |
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.043044 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.068808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.195798
Printed all double excitations greater than 0.040779
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5086 %
Double Excitation Contribution : 4.4914 %
||T1||/||T2|| : 4.6114
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 | | 0.956197 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | -0.076216 |
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.092655 |
| 5 5 3 5 | 10 27 1 1 | 48 111 | 39140 | -0.045062 |
| 1 5 7 5 | 1 27 1 1 | 90 111 | 39182 | -0.043985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.195457
Printed all double excitations greater than 0.042386
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.4459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 61.0043 %
Double Excitation Contribution : 38.9957 %
||T1||/||T2|| : 1.2508
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 | | 0.764868 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 13 5 2 1 | 41 93 | 13197 | -0.383874 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.414632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9509
Printed all single excitations greater than 0.156210
Printed all double excitations greater than 0.124893
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= 0.633564
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.474362 12.908053
2 0.632715 17.217045
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= 0.632715
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.474361 12.908007
2 0.632713 17.216995
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -197.915565925811165
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9080 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0076 %
Double Excitation Contribution : 3.9924 %
||T1||/||T2|| : 4.9038
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 | | 0.959828 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 7 26 2 1 | 22 110 | 38998 | -0.046615 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.084268 |
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.042081 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.065569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.195967
Printed all double excitations greater than 0.039962
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2170 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7084 %
Double Excitation Contribution : 4.2916 %
||T1||/||T2|| : 4.7224
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 | | 0.957122 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | -0.072754 |
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.089241 |
| 5 5 3 5 | 10 27 1 1 | 48 111 | 39140 | -0.043743 |
| 1 5 7 5 | 1 27 1 1 | 90 111 | 39182 | -0.042910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.195661
Printed all double excitations greater than 0.041433
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.474361
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.474155 12.902418
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.474155
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.474155 12.902408
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 -198.074124064923780
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0500 %
Double Excitation Contribution : 3.9500 %
||T1||/||T2|| : 4.9312
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 | | 0.960038 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 7 26 2 1 | 22 110 | 38998 | -0.046273 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.083432 |
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.041825 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.064751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.196010
Printed all double excitations greater than 0.039749
*******************************************************************************
--------------------------
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= 1.139090
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4610292411 12.5452438122
2 0.6309331045 17.1685631186
3 1.1041456290 30.0453309342
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.087249611867207
@@ 7 2 -197.917345748443068
@@ 7 3 -197.444133223998165
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7226 %
Double Excitation Contribution (+/-): 0.3509 % / 0.9265 %
||T1||/||T2|| : 8.7912
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 | | 0.976285 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | 0.028609 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.039918 |
| 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | 0.022808 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | 0.035350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.198719
Printed all double excitations greater than 0.022604
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5460 %
Double Excitation Contribution (+/-): 0.3955 % / 1.0585 %
||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 | |
+=============================================================================+
| 1 7 | 2 1 | 91 | | 0.975512 |
+-----------------------------------------------------------------------------+
| 4 7 7 6 | 6 6 1 1 | 114 60 | (+) 23546 | 0.033054 |
| 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | 0.039036 |
| 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | 0.044136 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.198541
Printed all double excitations greater than 0.024117
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.0453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 41.3846 %
Double Excitation Contribution (+/-): 13.1499 % / 45.4655 %
||T1||/||T2|| : 0.8403
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 | | 0.627946 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 13 5 2 1 | 41 93 | (+) 13197 | -0.346581 |
| 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | -0.445969 |
| 7 5 2 6 | 5 17 1 1 | 21 97 | (-) 50889 | 0.446871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.128662
Printed all double excitations greater than 0.153121
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= 1.104146
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.460943 12.542887
2 0.630849 17.166263
3 1.106762 30.116514
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= 1.106762
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.460955 12.543219
2 0.630862 17.166627
3 1.106576 30.111473
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= 1.106576
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.460954 12.543195
2 0.630861 17.166601
3 1.106584 30.111678
Converged root to diff. -0.000008 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -197.441695024040058
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7273 %
Double Excitation Contribution (+/-): 0.3496 % / 0.9232 %
||T1||/||T2|| : 8.8074
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 | | 0.976306 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | 0.028476 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.039781 |
| 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | 0.022757 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | 0.035213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.198723
Printed all double excitations greater than 0.022563
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5520 %
Double Excitation Contribution (+/-): 0.3938 % / 1.0542 %
||T1||/||T2|| : 8.2500
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 | | 0.975538 |
+-----------------------------------------------------------------------------+
| 4 7 7 6 | 6 6 1 1 | 114 60 | (+) 23546 | 0.032906 |
| 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | 0.038886 |
| 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | 0.043987 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.198547
Printed all double excitations greater than 0.024066
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.1117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 50.9990 %
Double Excitation Contribution (+/-): 12.0153 % / 36.9857 %
||T1||/||T2|| : 1.0202
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 | | 0.698431 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 13 5 2 1 | 41 93 | (+) 13197 | -0.330307 |
| 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | -0.418530 |
| 7 5 2 6 | 5 17 1 1 | 21 97 | (-) 50889 | 0.379261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.142827
Printed all double excitations greater than 0.140001
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= 0.630861
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.460012 12.517562
2 0.629937 17.141451
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= 0.629937
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.460009 12.517476
2 0.629933 17.141355
Converged root to diff. 0.000004 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -197.918345637668750
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7789 %
Double Excitation Contribution (+/-): 0.3352 % / 0.8859 %
||T1||/||T2|| : 8.9941
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 | | 0.976542 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | 0.026979 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.038226 |
| 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | 0.022201 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | 0.033672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.198775
Printed all double excitations greater than 0.022101
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6191 %
Double Excitation Contribution (+/-): 0.3743 % / 1.0066 %
||T1||/||T2|| : 8.4508
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 | | 0.975823 |
+-----------------------------------------------------------------------------+
| 4 7 7 6 | 6 6 1 1 | 114 60 | (+) 23546 | 0.031239 |
| 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | 0.037202 |
| 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | 0.042298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.198614
Printed all double excitations greater than 0.023503
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.460009
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.459761 12.510727
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.459761
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.459760 12.510706
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 -198.088518856883582
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7935 %
Double Excitation Contribution (+/-): 0.3311 % / 0.8753 %
||T1||/||T2|| : 9.0491
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 | | 0.976613 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | 0.026562 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.037786 |
| 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | 0.022042 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | 0.033239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.198790
Printed all double excitations greater than 0.021968
*******************************************************************************
--------------------------
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= 1.365658
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5325528667 14.4915006666
2 0.5372748039 14.6199911162
3 1.0171447644 27.6779169804
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.015725986337969
@@ 8 2 -198.011004049055487
@@ 8 3 -197.531134088618387
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7911 %
Double Excitation Contribution : 4.2089 %
||T1||/||T2|| : 4.7707
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 | | 0.690163 |
| 3 6 | 1 1 | 55 | | 0.690166 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.063099 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.055874 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.063099 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.055874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.195746
Printed all double excitations greater than 0.041031
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6200 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9316 %
Double Excitation Contribution : 4.0684 %
||T1||/||T2|| : 4.8559
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 | | -0.690564 |
| 3 6 | 1 1 | 55 | | 0.690551 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.063070 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.054035 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.063072 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.054036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.195889
Printed all double excitations greater than 0.040340
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.6779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0051 %
Double Excitation Contribution : 99.9949 %
||T1||/||T2|| : 0.0071
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 3 1 | 72 | | -0.003486 |
| 3 6 | 3 1 | 57 | | 0.003489 |
| 6 3 | 1 1 | 32 | | 0.003170 |
| 7 2 | 1 1 | 17 | | -0.003163 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | 0.687336 |
| 3 5 5 6 | 15 10 1 1 | 81 90 | 35873 | -0.687340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.002000
Printed all double excitations greater than 0.199995
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= 1.017145
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.531691 14.468041
2 0.536380 14.595653
3 1.055480 28.721078
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= 1.055480
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.531774 14.470296
2 0.536466 14.597986
3 1.051779 28.620359
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= 1.051779
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.531763 14.470019
2 0.536456 14.597697
3 1.052141 28.630212
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= 1.052141
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.531764 14.470046
2 0.536457 14.597725
3 1.052106 28.629252
Converged root to diff. 0.000035 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -197.496173161389549
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9325 %
Double Excitation Contribution : 4.0675 %
||T1||/||T2|| : 4.8564
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 | | 0.690676 |
| 3 6 | 1 1 | 55 | | 0.690676 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.061113 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.053880 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.061113 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.053880 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.195890
Printed all double excitations greater than 0.040336
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0711 %
Double Excitation Contribution : 3.9289 %
||T1||/||T2|| : 4.9449
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 | | -0.691061 |
| 3 6 | 1 1 | 55 | | 0.691061 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.061074 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.052032 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.061074 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.052032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.196032
Printed all double excitations greater than 0.039643
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.6293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0059 %
Double Excitation Contribution : 99.9941 %
||T1||/||T2|| : 0.0077
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 3 1 | 72 | | -0.003696 |
| 3 6 | 3 1 | 57 | | 0.003696 |
| 6 3 | 1 1 | 32 | | 0.003692 |
| 7 2 | 1 1 | 17 | | -0.003692 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | 0.685430 |
| 3 5 5 6 | 15 10 1 1 | 81 90 | 35873 | -0.685430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.002000
Printed all double excitations greater than 0.199994
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= 0.536457
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.530868 14.445652
2 0.535526 14.572392
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= 0.535526
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.530866 14.445603
2 0.535524 14.572340
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 -198.012755196783985
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0999 %
Double Excitation Contribution : 3.9001 %
||T1||/||T2|| : 4.9639
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 | | 0.691283 |
| 3 6 | 1 1 | 55 | | 0.691283 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.058778 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.051558 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.058778 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.051558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.196061
Printed all double excitations greater than 0.039497
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2359 %
Double Excitation Contribution : 3.7641 %
||T1||/||T2|| : 5.0563
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 | | -0.691658 |
| 3 6 | 1 1 | 55 | | 0.691658 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.058723 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.049701 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.058723 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.049701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.196200
Printed all double excitations greater than 0.038803
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.530866
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.530857 14.445356
Converged root to diff. 0.000009 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -198.017421780133475
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0999 %
Double Excitation Contribution : 3.9001 %
||T1||/||T2|| : 4.9639
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 | | 0.691283 |
| 3 6 | 1 1 | 55 | | 0.691283 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.058778 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.051558 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.058778 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.051558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.196061
Printed all double excitations greater than 0.039497
*******************************************************************************
--------------------------
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= 1.344495
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5236383698 14.2489248664
2 0.5385825313 14.6555761882
3 1.0446099374 28.4252823548
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.024640483237846
@@ 8 2 -198.009696321681105
@@ 8 3 -197.503668915637263
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6840 %
Double Excitation Contribution (+/-): 0.3433 % / 0.9727 %
||T1||/||T2|| : 8.6595
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 | | 0.699653 |
| 3 6 | 1 1 | 55 | | 0.699653 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.030476 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.027383 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.030476 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.027383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.198680
Printed all double excitations greater than 0.022943
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6010 %
Double Excitation Contribution (+/-): 0.3681 % / 1.0309 %
||T1||/||T2|| : 8.3951
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 | | -0.700144 |
| 3 6 | 1 1 | 55 | | 0.700144 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.030684 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.028371 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.030684 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.028371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.198596
Printed all double excitations greater than 0.023656
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.4253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0067 %
Double Excitation Contribution (+/-): 0.0471 % / 99.9462 %
||T1||/||T2|| : 0.0082
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 3 1 | 72 | | -0.002629 |
| 3 6 | 3 1 | 57 | | -0.002629 |
| 6 3 | 1 1 | 32 | | 0.004879 |
| 7 2 | 1 1 | 17 | | 0.004879 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 89 82 | (-) 21497 | 0.682693 |
| 3 5 5 6 | 15 10 1 1 | 81 90 | (-) 35873 | 0.682693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.001638
Printed all double excitations greater than 0.199993
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= 1.044610
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.522809 14.226363
2 0.537803 14.634377
3 1.072954 29.196571
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= 1.072954
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.522873 14.228109
2 0.537863 14.636002
3 1.070555 29.131284
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= 1.070555
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.522876 14.228189
2 0.537867 14.636097
3 1.070760 29.136864
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= 1.070760
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.522877 14.228216
2 0.537868 14.636124
3 1.070743 29.136388
Converged root to diff. 0.000018 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -197.477536277584790
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7263 %
Double Excitation Contribution (+/-): 0.3318 % / 0.9419 %
||T1||/||T2|| : 8.8041
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 | | 0.699804 |
| 3 6 | 1 1 | 55 | | 0.699804 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.029594 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.026494 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.029594 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.026494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198722
Printed all double excitations greater than 0.022572
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6464 %
Double Excitation Contribution (+/-): 0.3555 % / 0.9981 %
||T1||/||T2|| : 8.5369
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 | | -0.700307 |
| 3 6 | 1 1 | 55 | | 0.700307 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.029774 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.027459 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.029774 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.027459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.198642
Printed all double excitations greater than 0.023269
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.1364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0082 %
Double Excitation Contribution (+/-): 0.0510 % / 99.9408 %
||T1||/||T2|| : 0.0091
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 3 1 | 72 | | -0.002762 |
| 3 6 | 3 1 | 57 | | -0.002762 |
| 6 3 | 1 1 | 32 | | 0.005418 |
| 7 2 | 1 1 | 17 | | 0.005418 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 89 82 | (-) 21497 | 0.680980 |
| 3 5 5 6 | 15 10 1 1 | 81 90 | (-) 35873 | 0.680980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.001816
Printed all double excitations greater than 0.199992
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= 0.537868
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.521825 14.199573
2 0.536879 14.609233
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= 0.536879
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.521821 14.199482
2 0.536876 14.609141
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 -198.011402766063071
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7843 %
Double Excitation Contribution (+/-): 0.3162 % / 0.8995 %
||T1||/||T2|| : 9.0143
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 | | 0.700014 |
| 3 6 | 1 1 | 55 | | 0.700014 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.028384 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.025283 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.028384 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.025283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.198781
Printed all double excitations greater than 0.022052
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6091 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7087 %
Double Excitation Contribution (+/-): 0.3385 % / 0.9528 %
||T1||/||T2|| : 8.7431
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 | | -0.700533 |
| 3 6 | 1 1 | 55 | | 0.700533 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.028529 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.026216 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.028529 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.026216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.198705
Printed all double excitations greater than 0.022727
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.521821
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.521805 14.199041
Converged root to diff. 0.000016 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -198.026473671352022
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7857 %
Double Excitation Contribution (+/-): 0.3158 % / 0.8986 %
||T1||/||T2|| : 9.0195
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 | | 0.700019 |
| 3 6 | 1 1 | 55 | | 0.700019 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.028360 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.025258 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.028360 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.025258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.198782
Printed all double excitations greater than 0.022039
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -198.0059834266
Total MP2 energy: -198.5326267040
Total CC2 energy: -198.5346443765
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.7374040 | 20.06578 | 161841.475 | 97.37 |
| ^1Ag | 2 | 0.8094017 | 22.02494 | 177643.139 | 96.48 |
| ^1Ag | 3 | 1.0722156 | 29.17647 | 235324.124 | 96.49 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.7018379 | 19.09798 | 154035.607 | 99.13 |
| ^3Ag | 2 | 0.7226733 | 19.66494 | 158608.452 | 99.01 |
| ^3Ag | 3 | 1.0135269 | 27.57947 | 222443.435 | 98.87 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4693360 | 12.77128 | 103007.345 | 96.32 |
| ^1B3u | 2 | 1.0024714 | 27.27864 | 220017.049 | 97.17 |
| ^1B3u | 3 | 1.0975896 | 29.86693 | 240893.068 | 96.40 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4551727 | 12.38588 | 99898.858 | 98.75 |
| ^3B3u | 2 | 0.9630986 | 26.20725 | 211375.707 | 99.19 |
| ^3B3u | 3 | 1.0815704 | 29.43103 | 237377.264 | 98.84 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4693360 | 12.77128 | 103007.345 | 96.32 |
| ^1B2u | 2 | 1.0024714 | 27.27864 | 220017.049 | 97.17 |
| ^1B2u | 3 | 1.0975896 | 29.86693 | 240893.068 | 96.40 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4551727 | 12.38588 | 99898.858 | 98.75 |
| ^3B2u | 2 | 0.9630986 | 26.20725 | 211375.707 | 99.19 |
| ^3B2u | 3 | 1.0815704 | 29.43103 | 237377.264 | 98.84 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.7366902 | 20.04636 | 161684.809 | 97.00 |
| ^1B1g | 2 | 0.7374038 | 20.06578 | 161841.420 | 96.78 |
| ^1B1g | 3 | 1.1858245 | 32.26792 | 260258.384 | 94.94 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.7226739 | 19.66496 | 158608.593 | 99.01 |
| ^3B1g | 2 | 0.7369997 | 20.05478 | 161752.743 | 98.93 |
| ^3B1g | 3 | 1.1781338 | 32.05865 | 258570.483 | 98.33 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5237306 | 14.25144 | 114945.588 | 96.88 |
| ^1B1u | 2 | 0.5456549 | 14.84803 | 119757.415 | 96.56 |
| ^1B1u | 3 | 1.0258473 | 27.91472 | 225147.455 | 96.02 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.4957187 | 13.48919 | 108797.669 | 99.04 |
| ^3B1u | 2 | 0.5143537 | 13.99627 | 112887.578 | 98.96 |
| ^3B1u | 3 | 1.0049130 | 27.34507 | 220552.914 | 98.68 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.4681873 | 12.74002 | 102755.236 | 96.88 |
| ^1B2g | 2 | 0.6242288 | 16.98613 | 137002.378 | 96.55 |
| ^1B2g | 3 | 1.1344460 | 30.86985 | 248982.120 | 94.33 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.4534837 | 12.33992 | 99528.171 | 98.98 |
| ^3B2g | 2 | 0.6214571 | 16.91071 | 136394.057 | 98.82 |
| ^3B2g | 3 | 1.1270720 | 30.66919 | 247363.712 | 97.97 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.4681873 | 12.74002 | 102755.236 | 96.88 |
| ^1B3g | 2 | 0.6242288 | 16.98613 | 137002.378 | 96.55 |
| ^1B3g | 3 | 1.1344460 | 30.86985 | 248982.120 | 94.33 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.4534837 | 12.33992 | 99528.171 | 98.98 |
| ^3B3g | 2 | 0.6214571 | 16.91071 | 136394.057 | 98.82 |
| ^3B3g | 3 | 1.1270720 | 30.66919 | 247363.712 | 97.97 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.5237303 | 14.25143 | 114945.510 | 96.88 |
| ^1Au | 2 | 0.5279889 | 14.36731 | 115880.177 | 96.96 |
| ^1Au | 3 | 1.4006036 | 38.11236 | 307396.950 | 94.86 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.5143532 | 13.99626 | 112887.474 | 98.96 |
| ^3Au | 2 | 0.5292765 | 14.40235 | 116162.763 | 98.89 |
| ^3Au | 3 | 1.3930759 | 37.90752 | 305744.826 | 98.30 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -197.7972403523
2 ^1Ag -197.7252426710
3 ^1Ag -197.4624287627
1 ^3Ag -197.8328065041
2 ^3Ag -197.8119710863
3 ^3Ag -197.5211175012
1 ^1B3u -198.0653083754
2 ^1B3u -197.5321729323
3 ^1B3u -197.4370547875
1 ^3B3u -198.0794716836
2 ^3B3u -197.5715457814
3 ^3B3u -197.4530739720
1 ^1B2u -198.0653083754
2 ^1B2u -197.5321729323
3 ^1B2u -197.4370547875
1 ^3B2u -198.0794716836
2 ^3B2u -197.5715457814
3 ^3B2u -197.4530739720
1 ^1B1g -197.7979541727
2 ^1B1g -197.7972406015
3 ^1B1g -197.3488199168
1 ^3B1g -197.8119704478
2 ^3B1g -197.7976446427
3 ^3B1g -197.3565105597
1 ^1B1u -198.0109137365
2 ^1B1u -197.9889894403
3 ^1B1u -197.5087970820
1 ^3B1u -198.0389257176
2 ^3B1u -198.0202907219
3 ^3B1u -197.5297313509
1 ^1B2g -198.0664570678
2 ^1B2g -197.9104156055
3 ^1B2g -197.4001983551
1 ^3B2g -198.0811606569
2 ^3B2g -197.9131873195
3 ^3B2g -197.4075723635
1 ^1B3g -198.0664570678
2 ^1B3g -197.9104156055
3 ^1B3g -197.4001983551
1 ^3B3g -198.0811606569
2 ^3B3g -197.9131873195
3 ^3B3g -197.4075723635
1 ^1Au -198.0109140938
2 ^1Au -198.0066554360
3 ^1Au -197.1340408049
1 ^3Au -198.0202911929
2 ^3Au -198.0053678784
3 ^3Au -197.1415684331
Total SCF energy: -198.0059834266
Total RSTAR energy: -198.5346443765
Total CCSD energy: -198.5360363110
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.7417328 | 20.18358 | 162791.522 | 97.36 |
| ^1Ag | 2 | 0.8234324 | 22.40674 | 180722.530 | 96.91 |
| ^1Ag | 3 | 1.0797284 | 29.38091 | 236972.998 | 96.34 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.7050151 | 19.18444 | 154732.921 | 99.22 |
| ^3Ag | 2 | 0.7268665 | 19.77904 | 159528.749 | 99.10 |
| ^3Ag | 3 | 1.0174636 | 27.68659 | 223307.450 | 98.95 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4798410 | 13.05714 | 105312.929 | 96.68 |
| ^1B3u | 2 | 1.0055038 | 27.36115 | 220682.565 | 97.02 |
| ^1B3u | 3 | 1.1025141 | 30.00093 | 241973.874 | 96.18 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4647222 | 12.64573 | 101994.736 | 98.96 |
| ^3B3u | 2 | 0.9638624 | 26.22803 | 211543.337 | 99.19 |
| ^3B3u | 3 | 1.0849469 | 29.52291 | 238118.322 | 98.87 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4798410 | 13.05714 | 105312.929 | 96.68 |
| ^1B2u | 2 | 1.0055038 | 27.36115 | 220682.565 | 97.02 |
| ^1B2u | 3 | 1.1025141 | 30.00093 | 241973.874 | 96.18 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4647222 | 12.64573 | 101994.736 | 98.96 |
| ^3B2u | 2 | 0.9638624 | 26.22803 | 211543.337 | 99.19 |
| ^3B2u | 3 | 1.0849469 | 29.52291 | 238118.322 | 98.87 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.7413717 | 20.17375 | 162712.290 | 97.05 |
| ^1B1g | 2 | 0.7417323 | 20.18356 | 162791.429 | 96.78 |
| ^1B1g | 3 | 1.1908579 | 32.40489 | 261363.099 | 92.97 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.7268688 | 19.77911 | 159529.267 | 99.10 |
| ^3B1g | 2 | 0.7413254 | 20.17249 | 162702.128 | 99.01 |
| ^3B1g | 3 | 1.1848388 | 32.24110 | 260042.065 | 98.29 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5290548 | 14.39631 | 116114.102 | 96.94 |
| ^1B1u | 2 | 0.5535765 | 15.06358 | 121496.002 | 96.74 |
| ^1B1u | 3 | 1.0370552 | 28.21971 | 227607.311 | 96.21 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.4997026 | 13.59760 | 109672.044 | 99.14 |
| ^3B1u | 2 | 0.5194544 | 14.13507 | 114007.057 | 99.06 |
| ^3B1u | 3 | 1.0134240 | 27.57667 | 222420.849 | 98.86 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.4731245 | 12.87437 | 103838.824 | 96.88 |
| ^1B2g | 2 | 0.6312712 | 17.17776 | 138548.020 | 96.73 |
| ^1B2g | 3 | 1.1473101 | 31.21990 | 251805.466 | 93.77 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.4579845 | 12.46239 | 100515.979 | 99.06 |
| ^3B2g | 2 | 0.6278777 | 17.08542 | 137803.224 | 98.96 |
| ^3B2g | 3 | 1.1390903 | 30.99622 | 250001.428 | 97.97 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.4731245 | 12.87437 | 103838.824 | 96.88 |
| ^1B3g | 2 | 0.6312712 | 17.17776 | 138548.020 | 96.73 |
| ^1B3g | 3 | 1.1473101 | 31.21990 | 251805.466 | 93.77 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.4579845 | 12.46239 | 100515.979 | 99.06 |
| ^3B3g | 2 | 0.6278777 | 17.08542 | 137803.224 | 98.96 |
| ^3B3g | 3 | 1.1390903 | 30.99622 | 250001.428 | 97.97 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.5290549 | 14.39631 | 116114.118 | 96.94 |
| ^1Au | 2 | 0.5335946 | 14.51985 | 117110.488 | 97.06 |
| ^1Au | 3 | 1.3656582 | 37.16145 | 299727.321 | 0.33 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.5194532 | 14.13504 | 114006.791 | 99.06 |
| ^3Au | 2 | 0.5348282 | 14.55341 | 117381.213 | 99.01 |
| ^3Au | 3 | 1.3444950 | 36.58557 | 295082.537 | 0.30 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -197.7943035526
2 ^1Ag -197.7126038667
3 ^1Ag -197.4563078784
1 ^3Ag -197.8310212427
2 ^3Ag -197.8091698398
3 ^3Ag -197.5185726955
1 ^1B3u -198.0561952960
2 ^1B3u -197.5305325502
3 ^1B3u -197.4335222080
1 ^3B3u -198.0713140952
2 ^3B3u -197.5721739364
3 ^3B3u -197.4510893942
1 ^1B2u -198.0561952960
2 ^1B2u -197.5305325502
3 ^1B2u -197.4335222080
1 ^3B2u -198.0713140952
2 ^3B2u -197.5721739364
3 ^3B2u -197.4510893942
1 ^1B1g -197.7946645618
2 ^1B1g -197.7943039773
3 ^1B1g -197.3451783996
1 ^3B1g -197.8091674831
2 ^3B1g -197.7947108631
3 ^3B1g -197.3511974722
1 ^1B1u -198.0069815314
2 ^1B1u -197.9824597867
3 ^1B1u -197.4989810874
1 ^3B1u -198.0363337056
2 ^3B1u -198.0165819332
3 ^3B1u -197.5226123450
1 ^1B2g -198.0629118104
2 ^1B2g -197.9047650768
3 ^1B2g -197.3887261804
1 ^3B2g -198.0780518095
2 ^3B2g -197.9081586184
3 ^3B2g -197.3969459825
1 ^1B3g -198.0629118104
2 ^1B3g -197.9047650768
3 ^1B3g -197.3887261804
1 ^3B3g -198.0780518095
2 ^3B3g -197.9081586184
3 ^3B3g -197.3969459825
1 ^1Au -198.0069814575
2 ^1Au -198.0024416630
3 ^1Au -197.1703781376
1 ^3Au -198.0165831474
2 ^3Au -198.0012081460
3 ^3Au -197.1915413345
Total SCF energy: -198.0059834266
Total RSTAR energy: -198.5360363110
Total CC3 energy: -198.5482788530
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.7433018 | 20.22627 | 163135.887 | 96.72 |
| ^1Ag | 2 | 0.8237845 | 22.41632 | 180799.795 | 95.80 |
| ^1Ag | 3 | 1.0704603 | 29.12871 | 234938.868 | 76.46 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.7082397 | 19.27218 | 155440.654 | 99.02 |
| ^3Ag | 2 | 0.7292566 | 19.84408 | 160053.312 | 98.86 |
| ^3Ag | 3 | 1.0184562 | 27.71360 | 223525.306 | 98.57 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4812299 | 13.09493 | 105617.761 | 95.61 |
| ^1B3u | 2 | 1.0057444 | 27.36770 | 220735.372 | 95.93 |
| ^1B3u | 3 | 1.0802497 | 29.39509 | 237087.403 | 17.03 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4668275 | 12.70302 | 102456.797 | 98.60 |
| ^3B3u | 2 | 0.9647879 | 26.25322 | 211746.474 | 98.95 |
| ^3B3u | 3 | 1.0654844 | 28.99331 | 233846.794 | 13.03 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4812299 | 13.09493 | 105617.761 | 95.61 |
| ^1B2u | 2 | 1.0057444 | 27.36770 | 220735.372 | 95.93 |
| ^1B2u | 3 | 1.0802497 | 29.39509 | 237087.403 | 17.03 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4668275 | 12.70302 | 102456.797 | 98.60 |
| ^3B2u | 2 | 0.9647879 | 26.25322 | 211746.474 | 98.95 |
| ^3B2u | 3 | 1.0654844 | 28.99331 | 233846.794 | 13.03 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.7433034 | 20.22631 | 163136.238 | 95.90 |
| ^1B1g | 2 | 0.7433121 | 20.22655 | 163138.152 | 96.23 |
| ^1B1g | 3 | 1.0562932 | 28.74320 | 231829.566 | 0.63 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.7292606 | 19.84419 | 160054.198 | 98.86 |
| ^3B1g | 2 | 0.7433593 | 20.22784 | 163148.517 | 98.74 |
| ^3B1g | 3 | 1.0111115 | 27.51374 | 221913.313 | 0.31 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5308635 | 14.44553 | 116511.072 | 96.10 |
| ^1B1u | 2 | 0.5550052 | 15.10246 | 121809.562 | 95.77 |
| ^1B1u | 3 | 1.0369384 | 28.21653 | 227581.676 | 93.71 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.5026289 | 13.67723 | 110314.294 | 98.89 |
| ^3B1u | 2 | 0.5217983 | 14.19885 | 114521.489 | 98.79 |
| ^3B1u | 3 | 1.0145203 | 27.60650 | 222661.478 | 98.28 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.4741548 | 12.90241 | 104064.946 | 96.05 |
| ^1B2g | 2 | 0.6327129 | 17.21699 | 138864.435 | 95.71 |
| ^1B2g | 3 | 1.1188647 | 30.44586 | 245562.422 | 61.00 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.4597600 | 12.51071 | 100905.655 | 98.79 |
| ^3B2g | 2 | 0.6299332 | 17.14135 | 138254.359 | 98.62 |
| ^3B2g | 3 | 1.1065838 | 30.11168 | 242867.076 | 51.00 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.4741548 | 12.90241 | 104064.946 | 96.05 |
| ^1B3g | 2 | 0.6327129 | 17.21699 | 138864.435 | 95.71 |
| ^1B3g | 3 | 1.1188647 | 30.44586 | 245562.422 | 61.00 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.4597600 | 12.51071 | 100905.655 | 98.79 |
| ^3B3g | 2 | 0.6299332 | 17.14135 | 138254.359 | 98.62 |
| ^3B3g | 3 | 1.1065838 | 30.11168 | 242867.076 | 51.00 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.5308571 | 14.44536 | 116509.659 | 96.10 |
| ^1Au | 2 | 0.5355237 | 14.57234 | 117533.856 | 96.24 |
| ^1Au | 3 | 1.0521057 | 28.62925 | 230910.507 | 0.01 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.5218052 | 14.19904 | 114522.999 | 98.79 |
| ^3Au | 2 | 0.5368761 | 14.60914 | 117830.680 | 98.71 |
| ^3Au | 3 | 1.0707426 | 29.13639 | 235000.830 | 0.01 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -197.8049770526
2 ^1Ag -197.7244943671
3 ^1Ag -197.4778185966
1 ^3Ag -197.8400391153
2 ^3Ag -197.8190222979
3 ^3Ag -197.5298226121
1 ^1B3u -198.0670489221
2 ^1B3u -197.5425344872
3 ^1B3u -197.4680291506
1 ^3B3u -198.0814513315
2 ^3B3u -197.5834909188
3 ^3B3u -197.4827944539
1 ^1B2u -198.0670489221
2 ^1B2u -197.5425344872
3 ^1B2u -197.4680291506
1 ^3B2u -198.0814513315
2 ^3B2u -197.5834909188
3 ^3B2u -197.4827944539
1 ^1B1g -197.8049754529
2 ^1B1g -197.8049667317
3 ^1B1g -197.4919856213
1 ^3B1g -197.8190182603
2 ^3B1g -197.8049195072
3 ^3B1g -197.5371673924
1 ^1B1u -198.0174153452
2 ^1B1u -197.9932736445
3 ^1B1u -197.5113404298
1 ^3B1u -198.0456499438
2 ^3B1u -198.0264805519
3 ^3B1u -197.5337585034
1 ^1B2g -198.0741240649
2 ^1B2g -197.9155659258
3 ^1B2g -197.4294141206
1 ^3B2g -198.0885188569
2 ^3B2g -197.9183456377
3 ^3B2g -197.4416950240
1 ^1B3g -198.0741240649
2 ^1B3g -197.9155659258
3 ^1B3g -197.4294141206
1 ^3B3g -198.0885188569
2 ^3B3g -197.9183456377
3 ^3B3g -197.4416950240
1 ^1Au -198.0174217801
2 ^1Au -198.0127551968
3 ^1Au -197.4961731614
1 ^3Au -198.0264736714
2 ^3Au -198.0114027661
3 ^3Au -197.4775362776
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 138636.868 34775.430
Date and time (Linux) : Thu Jan 23 05:44:11 2020
Host name : nazare092.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 38 hours 30 minutes 40 seconds
Total wall time used in DALTON: 9 hours 39 minutes 37 seconds
Date and time (Linux) : Thu Jan 23 05:44:11 2020
Host name : nazare092.cluster
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