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BSE-PES/Data/diatomics/F2/QZ/f2_f2-11.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 20:00:04 2020
Host name : nazare034.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/F2/QZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=9.0 Atoms=2
F 0.0000000 0.0000000000 0.000
F 0.00000000 0.0000000000 1.100
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: N2/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 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 0.55000000 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 0.5500000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.5500000000
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: 0.582095 0.000000
Max interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 0.5821 Angstrom ( 1.1000 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 0.582095
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 3.218657 0.000000 1.000000 0.000000
IC 3.218657 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 157015.48 MHz ( 5.237473 cm-1)
@ Nuclear repulsion energy : 73.636363636364 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 2.42 seconds
Total CPU time used in HERMIT: 2.61 seconds
Total wall time used in HERMIT: 0.66 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
*** Output from Huckel module :
Using EWMO model: F
Using EHT model: T
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
Huckel EHT eigenvalues for symmetry : 1
-26.697100 -2.324710 -0.502269
Huckel EHT eigenvalues for symmetry : 2
-1.035475
Huckel EHT eigenvalues for symmetry : 3
-1.035475
Huckel EHT eigenvalues for symmetry : 5
-26.497319 -1.208242 -0.140761
Huckel EHT eigenvalues for symmetry : 6
-0.424525
Huckel EHT eigenvalues for symmetry : 7
-0.424525
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 20:00:04 2020
Host name : nazare034.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 18
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 140 | 30 16 16 8 30 16 16 8
@ Number of basis functions 140 | 30 16 16 8 30 16 16 8
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.23 seconds
WALL time used in FORMSUP is 0.23 seconds
@ 1 -191.997846957 9.80D+00 -1.92D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.910884
@ MULPOP F _1 -0.00; F _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -193.941475688 2.66D+00 -1.94D+00 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.895822
@ MULPOP F _1 0.00; F _2 0.00;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -194.149963574 1.11D+00 -2.08D-01 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.924961
@ MULPOP F _1 0.00; F _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -194.182724038 1.46D-01 -3.28D-02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.915674
@ MULPOP F _1 -0.00; F _2 -0.00;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -194.184522715 3.93D-02 -1.80D-03 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.916541
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 6 -194.184607068 4.21D-03 -8.44D-05 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.916288
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 7 -194.184608138 8.43D-04 -1.07D-06 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.916312
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 8 -194.184608159 3.90D-05 -2.04D-08 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.916305
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -194.184608159 3.23D-06 -5.49D-11 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.916305
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 10 -194.184608159 3.48D-07 -3.41D-13 3 1 1 0 2 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -194.184608158813 3.48D-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 -26.70609864 -3.22659555 -1.30499686 0.44328366 0.57872493
1.24018469 1.64316194 1.94838952 2.67694267 4.06141558
4.18861340 4.97946767 5.21237535 5.77996986 8.24261151
10.80836435 10.88727031 12.55768558 12.79044338 14.82596668
15.30354294 15.48645009 15.62949532
2 B3u -1.76048715 0.41994245 1.75418367 1.95184502 3.92382941
4.58656056 4.81328634 6.49645522 11.45613782 12.42245247
13.54766965 14.32040009 14.58576489 20.05922661 31.60466532
35.16693471
3 B2u -1.76048715 0.41994245 1.75418367 1.95184502 3.92382941
4.58656056 4.81328634 6.49645522 11.45613782 12.42245247
13.54766965 14.32040009 14.58576489 20.05922661 31.60466532
35.16693471
4 B1g 1.24018469 4.18861340 5.21237535 10.88727031 12.79044338
14.82596668 15.48645009 30.57508887
5 B1u -26.61507016 -1.25383107 0.38286887 1.06097513 1.54192088
1.93196554 2.42699292 3.24163625 4.34872657 4.80031223
5.71435079 6.10571908 7.11417740 7.18490377 10.46737583
12.21621589 12.70527214 12.90922914 13.11580532 15.32649893
17.91576644 21.68053373
6 B2g -0.16535870 0.75248175 2.17420808 2.79299689 4.96932052
5.10895415 5.88313740 9.28808355 13.67394116 14.09033591
14.73962238 16.57036386 17.42745613 25.71919300 32.24060085
40.45746733
7 B3g -0.16535870 0.75248175 2.17420808 2.79299689 4.96932052
5.10895415 5.88313740 9.28808355 13.67394116 14.09033591
14.73962238 16.57036386 17.42745613 25.71919300 32.24060085
40.45746733
8 Au 1.93196554 4.80031223 7.11417740 12.70527214 12.90922914
15.32649893 22.11582517 31.46663846
E(LUMO) : 0.38286887 au (symmetry 5)
- E(HOMO) : -0.16535870 au (symmetry 7)
------------------------------------------
gap : 0.54822757 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.645 0.333
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -194.184608158813
@ Nuclear repulsion: 73.636363636364
@ Electronic energy: -267.820971795176
@ Final gradient norm: 0.000000347693
Date and time (Linux) : Wed Jan 22 20:00:05 2020
Host name : nazare034.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 0.7070 -0.0202 0.0005 0.0779 0.0274 -0.0000 0.0829
2 F :s 0.0170 0.7874 0.2260 0.0813 -0.0035 -0.0000 0.5676
3 F :s 0.0024 -0.0243 0.0054 -0.7069 -0.8114 -0.0000 -2.1930
4 F :s -0.0037 -0.2419 0.1468 0.1758 -0.2190 -0.0000 -0.1820
5 F :s -0.0049 -0.1932 0.1359 2.7011 0.9261 0.0000 1.8170
6 F :pz -0.0346 -0.6430 0.7889 -0.2279 0.0950 0.0000 -0.2385
7 F :pz 0.0119 0.0291 -0.0253 0.1894 -0.0824 0.0000 -0.1134
8 F :pz 0.0189 0.2661 -0.1583 -0.8210 0.1076 -0.0000 -0.1013
9 F :pz 0.0084 0.1496 -0.1387 0.5533 -2.2532 -0.0000 -2.0848
10 F :dxx -0.0013 -0.0037 0.0054 -0.0287 -0.0142 0.0103 -0.0482
11 F :dyy -0.0013 -0.0037 0.0054 -0.0287 -0.0142 -0.0103 -0.0482
12 F :dzz 0.0026 0.0148 -0.0140 -0.0273 -0.0043 0.0000 0.0183
13 F :dxx -0.0002 -0.0098 0.0085 -0.0538 -0.0361 0.0178 -0.1250
14 F :dyy -0.0002 -0.0098 0.0085 -0.0538 -0.0361 -0.0178 -0.1250
15 F :dzz -0.0086 0.0081 -0.0000 -0.0518 -0.0850 0.0000 -0.1695
16 F :dxx -0.0002 -0.0030 0.0016 -0.4751 -0.3575 0.2759 -0.9551
17 F :dyy -0.0002 -0.0030 0.0016 -0.4751 -0.3575 -0.2759 -0.9551
18 F :dzz -0.0007 0.0028 -0.0213 -0.5966 0.1323 0.0000 0.7705
22 F :fxxz -0.0004 -0.0059 0.0000 0.0959 -0.0394 -0.0032 -0.0385
23 F :fyyz -0.0004 -0.0059 0.0000 0.0959 -0.0394 0.0032 -0.0385
24 F :fzzz -0.0001 -0.0098 0.0039 0.1110 -0.1227 0.0000 -0.2934
25 F :g500 -0.0001 0.0003 0.0000 -0.0089 -0.0083 -0.0043 -0.0218
26 F :g500 -0.0003 0.0006 0.0000 -0.0179 -0.0165 -0.0000 -0.0435
27 F :g500 0.0006 0.0011 -0.0011 -0.0184 -0.0049 -0.0009 -0.0128
28 F :g500 -0.0001 0.0003 0.0000 -0.0089 -0.0083 0.0043 -0.0218
29 F :g500 0.0006 0.0011 -0.0011 -0.0184 -0.0049 0.0009 -0.0128
30 F :g500 0.0007 0.0017 -0.0024 -0.0103 0.0063 0.0000 0.0200
Orbital 8 9 10 11 12 13
1 F :s 0.1980 -0.0100 0.1296 0.0000 0.3420 0.0000
2 F :s 1.1307 0.0006 0.2104 0.0000 0.7251 0.0000
3 F :s -1.4839 1.4362 -5.0121 0.0000 -3.7450 -0.0000
4 F :s 3.3787 8.2244 6.4546 0.0000 8.0352 0.0000
5 F :s 2.7627 -0.8361 1.5549 -0.0000 2.3356 0.0000
6 F :pz 0.4244 -0.2282 0.3118 -0.0000 -0.3904 0.0000
7 F :pz 0.1653 -4.2106 -2.0250 -0.0000 0.2518 -0.0000
8 F :pz -0.3693 20.1271 7.2785 0.0000 -1.2219 0.0000
9 F :pz 0.5382 0.9973 -1.4387 0.0000 0.4328 0.0000
10 F :dxx -0.0597 0.0036 -0.0754 0.0402 -0.1414 -0.0512
11 F :dyy -0.0597 0.0036 -0.0754 -0.0402 -0.1414 0.0512
12 F :dzz -0.0795 0.0029 -0.0243 -0.0000 -0.1524 0.0000
13 F :dxx -0.1262 -0.0239 -0.2831 0.0709 -0.3398 -0.0235
14 F :dyy -0.1262 -0.0239 -0.2831 -0.0709 -0.3398 0.0235
15 F :dzz -0.1205 -0.1827 -0.6237 -0.0000 -0.3504 -0.0000
16 F :dxx -0.8670 0.7659 -0.9854 -0.2018 -1.0825 0.1017
17 F :dyy -0.8670 0.7659 -0.9854 0.2018 -1.0825 -0.1017
18 F :dzz -1.8588 -4.4565 -0.4785 -0.0000 -1.7786 -0.0000
19 F :fxxz 0.0076 -0.0432 -0.0490 0.0072 0.0281 0.0334
20 F :fyyz 0.0076 -0.0432 -0.0490 -0.0072 0.0281 -0.0334
21 F :fzzz 0.0150 0.0047 -0.0216 -0.0000 0.0414 0.0000
22 F :fxxz 0.1177 -1.6652 -0.8599 -0.1706 0.2836 -0.3438
23 F :fyyz 0.1177 -1.6652 -0.8599 0.1706 0.2836 0.3438
24 F :fzzz 0.2361 -1.1432 -1.2559 -0.0000 0.5366 -0.0000
25 F :g500 -0.0202 0.0031 -0.0485 0.0245 -0.0475 -0.0358
26 F :g500 -0.0405 0.0063 -0.0970 0.0000 -0.0949 -0.0000
27 F :g500 -0.0466 0.0077 -0.0249 0.0204 -0.1028 -0.0271
28 F :g500 -0.0202 0.0031 -0.0485 -0.0245 -0.0475 0.0358
29 F :g500 -0.0466 0.0077 -0.0249 -0.0204 -0.1028 0.0271
30 F :g500 -0.0357 -0.0461 0.0233 0.0000 -0.0733 0.0000
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.7999 -0.2135 -0.5113 0.3423 -0.0000 -0.0372 0.5546
2 F :px -0.0051 0.3276 -1.0789 0.8527 0.0000 0.2406 -1.4549
3 F :px -0.1832 -1.6139 5.3580 -2.5338 0.0000 -3.9491 5.2890
4 F :px -0.1623 0.8882 -0.6581 0.1233 0.0000 0.3983 -0.4960
5 F :dxz -0.0206 0.0101 0.0259 0.0245 0.0000 0.0629 -0.0049
6 F :dxz -0.0357 0.0097 0.0245 -0.1820 0.0000 0.5896 0.4382
7 F :dxz -0.0103 -0.0007 0.4608 1.1505 0.0000 -1.0150 -0.8695
8 F :fxxx -0.0007 0.0105 -0.0241 0.0145 0.0114 0.0386 -0.0562
9 F :fxyy -0.0007 0.0105 -0.0241 0.0145 -0.0342 0.0386 -0.0562
10 F :fxzz 0.0070 0.0077 -0.0289 0.0249 -0.0000 0.0130 -0.0717
11 F :fxxx 0.0049 0.1751 -0.5391 0.3688 -0.1230 0.4179 -0.9508
12 F :fxyy 0.0049 0.1751 -0.5391 0.3688 0.3690 0.4179 -0.9508
13 F :fxzz 0.0096 0.1740 -0.6161 0.1528 -0.0000 1.0144 -0.3042
14 F :g500 0.0000 0.0019 -0.0061 -0.0023 -0.0013 0.0330 0.0133
15 F :g500 0.0000 0.0019 -0.0061 -0.0023 0.0039 0.0330 0.0133
16 F :g500 -0.0015 0.0024 0.0055 0.0334 -0.0000 -0.0525 -0.0619
Orbital 8 9 10 11
1 F :px 0.1992 -0.0000 -1.7262 1.5514
2 F :px 1.5476 0.0000 1.8276 -1.8942
3 F :px -0.2367 0.0000 3.2237 -1.0279
4 F :px -0.0954 0.0000 0.2197 -0.3348
5 F :dxz 0.1858 0.0000 0.2098 -0.3017
6 F :dxz -0.8092 -0.0000 -0.3342 3.8654
7 F :dxz 1.0501 0.0000 0.7477 -0.6385
8 F :fxxx -0.0191 0.0312 -0.0316 0.0449
9 F :fxyy -0.0191 -0.0935 -0.0316 0.0449
10 F :fxzz 0.0123 -0.0000 -0.0376 -0.2144
11 F :fxxx 0.2685 -0.0351 -0.2590 -0.0915
12 F :fxyy 0.2685 0.1052 -0.2590 -0.0915
13 F :fxzz -1.1728 -0.0000 -1.0470 0.8910
14 F :g500 0.0853 -0.1165 -0.1493 -0.3824
15 F :g500 0.0853 0.3496 -0.1493 -0.3824
16 F :g500 0.2064 0.0000 0.3178 -0.6854
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.7999 -0.2135 -0.5113 0.3423 -0.0000 -0.0372 0.5546
2 F :py -0.0051 0.3276 -1.0789 0.8527 0.0000 0.2406 -1.4549
3 F :py -0.1832 -1.6139 5.3580 -2.5338 0.0000 -3.9491 5.2890
4 F :py -0.1623 0.8882 -0.6581 0.1233 0.0000 0.3983 -0.4960
5 F :dyz -0.0206 0.0101 0.0259 0.0245 -0.0000 0.0629 -0.0049
6 F :dyz -0.0357 0.0097 0.0245 -0.1820 0.0000 0.5896 0.4382
7 F :dyz -0.0103 -0.0007 0.4608 1.1505 0.0000 -1.0150 -0.8695
8 F :fxxy -0.0007 0.0105 -0.0241 0.0145 -0.0342 0.0386 -0.0562
9 F :fyyy -0.0007 0.0105 -0.0241 0.0145 0.0114 0.0386 -0.0562
10 F :fyzz 0.0070 0.0077 -0.0289 0.0249 -0.0000 0.0130 -0.0717
11 F :fxxy 0.0049 0.1751 -0.5391 0.3688 0.3690 0.4179 -0.9508
12 F :fyyy 0.0049 0.1751 -0.5391 0.3688 -0.1230 0.4179 -0.9508
13 F :fyzz 0.0096 0.1740 -0.6161 0.1528 -0.0000 1.0144 -0.3042
14 F :g500 0.0000 0.0019 -0.0061 -0.0023 0.0039 0.0330 0.0133
15 F :g500 0.0000 0.0019 -0.0061 -0.0023 -0.0013 0.0330 0.0133
16 F :g500 -0.0015 0.0024 0.0055 0.0334 -0.0000 -0.0525 -0.0619
Orbital 8 9 10 11
1 F :py 0.1992 -0.0000 -1.7262 1.5514
2 F :py 1.5476 0.0000 1.8276 -1.8942
3 F :py -0.2367 0.0000 3.2237 -1.0279
4 F :py -0.0954 0.0000 0.2197 -0.3348
5 F :dyz 0.1858 0.0000 0.2098 -0.3017
6 F :dyz -0.8092 -0.0000 -0.3342 3.8654
7 F :dyz 1.0501 0.0000 0.7477 -0.6385
8 F :fxxy -0.0191 -0.0935 -0.0316 0.0449
9 F :fyyy -0.0191 0.0312 -0.0316 0.0449
10 F :fyzz 0.0123 -0.0000 -0.0376 -0.2144
11 F :fxxy 0.2685 0.1052 -0.2590 -0.0915
12 F :fyyy 0.2685 -0.0351 -0.2590 -0.0915
13 F :fyzz -1.1728 -0.0000 -1.0470 0.8910
14 F :g500 0.0853 0.3496 -0.1493 -0.3824
15 F :g500 0.0853 -0.1165 -0.1493 -0.3824
16 F :g500 0.2064 0.0000 0.3178 -0.6854
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :dxy 0.0206 0.0804 0.1025 -0.0000 0.0061 -0.0732 -0.2321
2 F :dxy 0.0356 0.1418 0.0470 0.0000 1.2180 1.8890 3.7754
3 F :dxy 0.5518 -0.4035 -0.2033 -0.0000 0.1501 0.0611 -0.0490
4 F :fxyz -0.0065 0.0144 -0.0667 0.0000 -0.3976 0.6357 -0.2299
5 F :fxyz -0.0064 -0.3411 0.6875 -0.0000 0.1180 -0.4456 0.2451
6 F :g500 -0.0087 0.0490 0.0717 -0.1835 -0.2259 -0.3061 -0.3441
7 F :g500 -0.0087 0.0490 0.0717 0.1835 -0.2259 -0.3061 -0.3441
8 F :g500 -0.0018 0.0408 0.0542 -0.0000 0.0559 0.0104 -0.9067
Orbital 8
1 F :dxy -3.7632
2 F :dxy 15.2716
3 F :dxy -0.4298
6 F :g500 -1.6308
7 F :g500 -1.6308
8 F :g500 -1.6312
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7103 -0.0008 0.0469 -0.0857 -0.0498 -0.0000 0.1428
2 F :s 0.0114 0.6050 0.3548 -0.1380 0.0757 -0.0000 0.7069
3 F :s -0.0020 0.0023 -0.3286 2.4568 -0.9214 -0.0000 -4.0411
4 F :s 0.0209 -0.1370 5.7732 43.9901 -57.0049 -0.0000 -72.8442
5 F :s -0.0061 0.2312 17.6964 -46.8195 -1.4403 0.0000 45.7659
6 F :pz -0.0292 0.4075 0.1201 0.2062 0.0433 0.0000 0.4104
7 F :pz 0.0228 -0.0166 -0.1174 2.4252 -1.6858 -0.0000 -5.2069
8 F :pz -0.0093 0.0395 -4.2957 -30.0898 39.4450 0.0000 56.6933
9 F :pz 0.0073 -0.0815 -4.4719 7.4598 1.6645 -0.0000 -6.1928
10 F :dxx -0.0011 0.0028 -0.0168 0.0223 0.0398 -0.0078 -0.0327
11 F :dyy -0.0011 0.0028 -0.0168 0.0223 0.0398 0.0078 -0.0327
12 F :dzz 0.0007 -0.0018 -0.0194 0.0790 -0.0181 -0.0000 -0.1400
13 F :dxx -0.0006 0.0036 -0.0647 0.2075 0.0455 -0.0737 -0.4309
14 F :dyy -0.0006 0.0036 -0.0647 0.2075 0.0455 0.0737 -0.4309
15 F :dzz -0.0061 0.0054 0.1842 0.2021 -0.7040 0.0000 -0.0446
16 F :dxx 0.0013 0.0015 -0.4667 4.2212 -2.1002 -0.8759 -7.1025
17 F :dyy 0.0013 0.0015 -0.4667 4.2212 -2.1002 0.8759 -7.1025
18 F :dzz 0.0031 -0.0308 0.2683 7.4333 -7.4360 -0.0000 -12.0872
19 F :fxxz -0.0004 0.0004 0.0070 0.0051 -0.0246 0.0053 -0.0061
20 F :fyyz -0.0004 0.0004 0.0070 0.0051 -0.0246 -0.0053 -0.0061
21 F :fzzz -0.0006 -0.0001 -0.0095 0.0467 -0.0119 -0.0000 -0.1096
22 F :fxxz 0.0015 -0.0022 0.1088 1.4308 -1.5318 0.2163 -2.8294
23 F :fyyz 0.0015 -0.0022 0.1088 1.4308 -1.5318 -0.2163 -2.8294
24 F :fzzz 0.0015 -0.0003 0.0535 1.2563 -1.2089 -0.0000 -2.5736
25 F :g500 -0.0001 0.0005 -0.0062 -0.0022 0.0224 0.0039 0.0110
26 F :g500 -0.0002 0.0009 -0.0124 -0.0044 0.0448 0.0000 0.0221
27 F :g500 0.0001 -0.0007 -0.0225 0.0961 -0.0163 -0.0261 -0.2017
28 F :g500 -0.0001 0.0005 -0.0062 -0.0022 0.0224 -0.0039 0.0110
29 F :g500 0.0001 -0.0007 -0.0225 0.0961 -0.0163 0.0261 -0.2017
30 F :g500 0.0003 -0.0009 -0.0115 0.0729 -0.0305 -0.0000 -0.1509
Orbital 8 9 10 11 12
1 F :s 0.1941 -0.1264 0.0000 -0.0534 0.3385
2 F :s 1.2396 -0.4857 0.0000 -0.2488 0.5504
3 F :s -1.1115 5.4455 0.0000 9.3650 -8.2859
4 F :s 66.6786 118.5882 0.0000 -37.6125 36.2578
5 F :s 15.4284 -34.6479 -0.0000 5.8906 27.5828
6 F :pz -0.1812 1.0693 0.0000 0.2894 0.4214
7 F :pz 1.4180 11.1916 0.0000 -8.8437 -2.2570
8 F :pz -45.1162-105.8467 -0.0000 29.0748 -8.8355
9 F :pz -3.2569 3.4267 0.0000 -0.7877 -4.2324
10 F :dxx -0.0710 -0.0127 -0.0093 0.0641 -0.1896
11 F :dyy -0.0710 -0.0127 0.0093 0.0641 -0.1896
12 F :dzz -0.0530 0.2732 0.0000 -0.1825 -0.1586
13 F :dxx -0.1999 0.6699 0.0886 -0.3784 -0.9002
14 F :dyy -0.1999 0.6699 -0.0886 -0.3784 -0.9002
15 F :dzz 0.7044 -0.2776 -0.0000 5.2116 0.2342
16 F :dxx 0.6258 9.4567 0.9545 -2.1121 -3.5395
17 F :dyy 0.6258 9.4567 -0.9545 -2.1121 -3.5395
18 F :dzz 6.3844 18.4675 0.0000 -3.6295 -1.2028
19 F :fxxz 0.0299 0.0059 -0.0242 0.1112 0.0300
20 F :fyyz 0.0299 0.0059 0.0242 0.1112 0.0300
21 F :fzzz -0.0011 0.2264 0.0000 -0.2962 -0.0896
22 F :fxxz 1.5383 5.7121 -0.8513 -0.6856 -0.6848
23 F :fyyz 1.5383 5.7121 0.8513 -0.6856 -0.6848
24 F :fzzz 1.1956 5.3158 0.0000 -2.2814 -0.7642
25 F :g500 -0.0398 -0.0483 -0.0051 0.0745 -0.0688
26 F :g500 -0.0796 -0.0967 -0.0000 0.1491 -0.1377
27 F :g500 -0.0340 0.3803 0.0919 -0.3950 -0.2159
28 F :g500 -0.0398 -0.0483 0.0051 0.0745 -0.0688
29 F :g500 -0.0340 0.3803 -0.0919 -0.3950 -0.2159
30 F :g500 0.0023 0.2941 0.0000 -0.2648 -0.1113
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.7128 0.4967 -0.5331 -0.3288 -0.8633 0.0000 -0.3663
2 F :px 0.0455 -0.6153 -0.6708 -3.5221 2.9064 -0.0000 1.9201
3 F :px 0.1474 1.3988 -6.1006 27.5352 -3.6868 0.0000 -22.5188
4 F :px 0.6755 -3.1439 -2.3755 -0.0069 1.9215 0.0000 -0.0705
5 F :dxz 0.0083 0.0159 0.0354 -0.0264 -0.0484 -0.0000 0.0069
6 F :dxz 0.0011 0.0426 0.4564 -0.9592 -0.3646 -0.0000 1.0896
7 F :dxz -0.0548 0.6895 4.3731 -6.5237 -2.1563 -0.0000 5.2494
8 F :fxxx 0.0007 -0.0083 -0.0044 -0.0492 0.0434 0.0133 0.0701
9 F :fxyy 0.0007 -0.0083 -0.0044 -0.0492 0.0434 -0.0399 0.0701
10 F :fxzz -0.0001 -0.0120 -0.0370 0.0396 0.0820 0.0000 -0.0061
11 F :fxxx 0.0103 -0.2241 -0.0376 -1.7944 1.0061 -0.2211 1.7761
12 F :fxyy 0.0103 -0.2241 -0.0376 -1.7944 1.0061 0.6632 1.7761
13 F :fxzz 0.0147 -0.3190 -0.5380 -1.0572 1.8062 -0.0000 0.4479
14 F :g500 0.0003 0.0065 0.0163 -0.0054 -0.0381 0.0148 -0.0060
15 F :g500 0.0003 0.0065 0.0163 -0.0054 -0.0381 -0.0445 -0.0060
16 F :g500 0.0002 0.0129 0.0502 -0.0608 -0.0831 -0.0000 0.0613
Orbital 8 9 10 11
1 F :px 0.9693 -0.7727 0.0000 -3.8833
2 F :px 3.1674 -2.0172 0.0000 1.3016
3 F :px -0.2095 -3.9512 -0.0000 9.8060
4 F :px 0.8910 -0.1797 0.0000 0.9592
5 F :dxz -0.3323 -0.4038 0.0000 0.0585
6 F :dxz -1.8086 5.7712 0.0000 -1.8854
7 F :dxz -2.5041 1.7415 0.0000 -1.6079
8 F :fxxx 0.0409 0.0043 0.0711 0.0593
9 F :fxyy 0.0409 0.0043 -0.2133 0.0593
10 F :fxzz 0.1273 -0.5069 -0.0000 -0.2386
11 F :fxxx 0.6657 0.1520 -0.1552 -0.7719
12 F :fxyy 0.6657 0.1520 0.4655 -0.7719
13 F :fxzz 1.9298 -0.8354 0.0000 -0.2640
14 F :g500 -0.1835 -0.6310 0.2002 0.1992
15 F :g500 -0.1835 -0.6310 -0.6005 0.1992
16 F :g500 -0.2591 0.0738 -0.0000 0.1521
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.7128 0.4967 -0.5331 -0.3288 -0.8633 0.0000 -0.3663
2 F :py 0.0455 -0.6153 -0.6708 -3.5221 2.9064 -0.0000 1.9201
3 F :py 0.1474 1.3988 -6.1006 27.5352 -3.6868 0.0000 -22.5188
4 F :py 0.6755 -3.1439 -2.3755 -0.0069 1.9215 0.0000 -0.0705
5 F :dyz 0.0083 0.0159 0.0354 -0.0264 -0.0484 -0.0000 0.0069
6 F :dyz 0.0011 0.0426 0.4564 -0.9592 -0.3646 -0.0000 1.0896
7 F :dyz -0.0548 0.6895 4.3731 -6.5237 -2.1563 -0.0000 5.2494
8 F :fxxy 0.0007 -0.0083 -0.0044 -0.0492 0.0434 -0.0399 0.0701
9 F :fyyy 0.0007 -0.0083 -0.0044 -0.0492 0.0434 0.0133 0.0701
10 F :fyzz -0.0001 -0.0120 -0.0370 0.0396 0.0820 0.0000 -0.0061
11 F :fxxy 0.0103 -0.2241 -0.0376 -1.7944 1.0061 0.6632 1.7761
12 F :fyyy 0.0103 -0.2241 -0.0376 -1.7944 1.0061 -0.2211 1.7761
13 F :fyzz 0.0147 -0.3190 -0.5380 -1.0572 1.8062 -0.0000 0.4479
14 F :g500 0.0003 0.0065 0.0163 -0.0054 -0.0381 -0.0445 -0.0060
15 F :g500 0.0003 0.0065 0.0163 -0.0054 -0.0381 0.0148 -0.0060
16 F :g500 0.0002 0.0129 0.0502 -0.0608 -0.0831 -0.0000 0.0613
Orbital 8 9 10 11
1 F :py 0.9693 -0.7727 0.0000 -3.8833
2 F :py 3.1674 -2.0172 0.0000 1.3016
3 F :py -0.2095 -3.9512 -0.0000 9.8060
4 F :py 0.8910 -0.1797 -0.0000 0.9592
5 F :dyz -0.3323 -0.4038 0.0000 0.0585
6 F :dyz -1.8086 5.7712 0.0000 -1.8854
7 F :dyz -2.5041 1.7415 0.0000 -1.6079
8 F :fxxy 0.0409 0.0043 -0.2133 0.0593
9 F :fyyy 0.0409 0.0043 0.0711 0.0593
10 F :fyzz 0.1273 -0.5069 -0.0000 -0.2386
11 F :fxxy 0.6657 0.1520 0.4655 -0.7719
12 F :fyyy 0.6657 0.1520 -0.1552 -0.7719
13 F :fyzz 1.9298 -0.8354 0.0000 -0.2640
14 F :g500 -0.1835 -0.6310 -0.6005 0.1992
15 F :g500 -0.1835 -0.6310 0.2002 0.1992
16 F :g500 -0.2591 0.0738 -0.0000 0.1521
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :dxy -0.0155 0.0185 0.2742 -0.0000 -0.0186 -0.3265 -0.0802
2 F :dxy -0.1475 -0.1772 0.2217 -0.0000 -2.1606 3.9320 -1.5481
3 F :dxy -1.7517 -1.9090 1.0245 -0.0000 -1.1330 -0.4699 -0.5459
4 F :fxyz 0.0106 0.0484 -0.0406 0.0000 0.1110 0.0208 1.5797
5 F :fxyz 0.4325 1.7025 -1.8856 0.0000 1.7449 0.9767 1.1883
6 F :g500 0.0078 0.0102 0.1671 -0.2338 0.1677 -0.5695 0.0537
7 F :g500 0.0078 0.0102 0.1671 0.2338 0.1677 -0.5695 0.0537
8 F :g500 -0.0523 -0.1839 0.3009 -0.0000 -0.7317 -0.8244 -0.8587
Orbital 8
1 F :dxy -3.8074
2 F :dxy 15.5227
3 F :dxy -0.3937
4 F :fxyz -0.1061
5 F :fxyz -0.2065
6 F :g500 -1.6337
7 F :g500 -1.6337
8 F :g500 -1.5354
Total CPU time used in SIRIUS : 0.69 seconds
Total wall time used in SIRIUS : 0.35 seconds
Date and time (Linux) : Wed Jan 22 20:00:05 2020
Host name : nazare034.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 197
Number of t2 amplitudes : 92228
Total number of amplitudes in ccsd : 92425
Iter. 1: Coupled cluster MP2 energy : -194.8101396772241287
Iter. 1: Coupled cluster CC2 energy : -194.8101088453566092
Iter. 2: Coupled cluster CC2 energy : -194.8119758973996625
Iter. 3: Coupled cluster CC2 energy : -194.8121979949744116
Iter. 4: Coupled cluster CC2 energy : -194.8121458816069946
Iter. 5: Coupled cluster CC2 energy : -194.8121411891300170
Iter. 6: Coupled cluster CC2 energy : -194.8121418476372924
Iter. 7: Coupled cluster CC2 energy : -194.8121418960186304
Iter. 8: Coupled cluster CC2 energy : -194.8121418505382678
Iter. 9: Coupled cluster CC2 energy : -194.8121418514405434
CC2 energy converged to within 0.10D-07 is -194.812141851441
Final 2-norm of the CC vector function: 2.20259269D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -194.1846081588
Total MP2 energy: -194.8101396772
Total CC2 energy: -194.8121418514
+--------------------------------------------+
! 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: 92425
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.183
Start vector guessed from diagonal
... selected element no.168
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5551755139 15.1070942124
2 0.6804517189 18.5160331594
3 1.0951402512 29.8002821394
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -194.256966337551404
@@ 1 2 -194.131690132536960
@@ 1 3 -193.717001600233630
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1071 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8954 %
Double Excitation Contribution : 2.1046 %
||T1||/||T2|| : 6.8202
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 | 168 | | -0.698357 |
| 7 7 | 1 1 | 183 | | 0.698358 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | -0.058261 |
| 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | 0.058262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.197884
Printed all double excitations greater than 0.029014
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1834 %
Double Excitation Contribution : 3.8166 %
||T1||/||T2|| : 5.0201
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 | 168 | | 0.685047 |
| 7 7 | 1 1 | 183 | | 0.685047 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | 0.066195 |
| 7 6 7 6 | 1 1 1 1 | 183 168 | 16821 | 0.109719 |
| 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | 0.066195 |
| 3 2 7 6 | 1 1 1 1 | 184 169 | 63020 | 0.042032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.196146
Printed all double excitations greater than 0.039072
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.8003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.0173 %
Double Excitation Contribution : 96.9827 %
||T1||/||T2|| : 0.1764
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 140 | | 0.166664 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | 0.695646 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.695672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9978
Printed all single excitations greater than 0.034741
Printed all double excitations greater than 0.196960
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 184653
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.183
Start vector guessed from diagonal
... selected element no.168
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5107755203 13.8989089288
2 0.5335496885 14.5186255694
3 1.1556043883 31.4455950059
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -194.301366331106777
@@ 1 2 -194.278592162921285
@@ 1 3 -193.656537463098971
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3900 %
Double Excitation Contribution (+/-): 0.3431 % / 0.2669 %
||T1||/||T2|| : 12.7647
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 | 168 | | 0.700187 |
| 7 7 | 1 1 | 183 | | 0.700187 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | 0.041244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.199389
Printed all double excitations greater than 0.015620
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2744 %
Double Excitation Contribution (+/-): 0.1793 % / 0.5463 %
||T1||/||T2|| : 11.6970
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 | 168 | | -0.702390 |
| 7 7 | 1 1 | 183 | | 0.702390 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | -0.047297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.199273
Printed all double excitations greater than 0.017036
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.4456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2926 %
Double Excitation Contribution (+/-): 0.5339 % / 1.1735 %
||T1||/||T2|| : 7.5874
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.504944 |
| 5 5 | 1 2 | 140 | | -0.836020 |
+-----------------------------------------------------------------------------+
| 6 5 6 5 | 1 1 1 2 | 168 140 | (+) 14168 | -0.029348 |
| 6 5 6 5 | 1 1 1 2 | 168 140 | (-) 14168 | -0.045887 |
| 7 5 7 5 | 1 1 1 2 | 183 140 | (+) 16793 | -0.029348 |
| 7 5 7 5 | 1 1 1 2 | 183 140 | (-) 16793 | -0.045887 |
| 3 2 7 6 | 1 1 1 1 | 184 169 | (+) 63020 | 0.028379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.198285
Printed all double excitations greater than 0.026133
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.111
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2204383394 5.9984323473
2 0.8660427816 23.5662228716
3 1.1926124601 32.4526358665
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -194.591703512067795
@@ 2 2 -193.946099069867614
@@ 2 3 -193.619529391298954
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8337 %
Double Excitation Contribution : 4.1663 %
||T1||/||T2|| : 4.7961
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 | 111 | | 0.976408 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | 0.119534 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | 0.098659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.195789
Printed all double excitations greater than 0.040823
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.5662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3265 %
Double Excitation Contribution : 4.6735 %
||T1||/||T2|| : 4.5163
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 | 112 | | -0.973515 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 13 1 2 | 4 152 | 22050 | -0.086027 |
| 5 5 6 5 | 25 12 1 2 | 135 151 | 22035 | -0.108706 |
| 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | -0.077017 |
| 1 1 6 5 | 5 11 1 2 | 116 152 | 65524 | -0.044629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.195271
Printed all double excitations greater than 0.043237
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.4526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0318 %
Double Excitation Contribution : 97.9682 %
||T1||/||T2|| : 0.1440
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | -0.139085 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | 0.436728 |
| 1 1 6 5 | 5 11 1 2 | 116 152 | 65524 | -0.229668 |
| 7 1 2 7 | 6 7 1 1 | 30 126 | 84800 | 0.839708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.028509
Printed all double excitations greater than 0.197958
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.111
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2075124892 5.6467020719
2 0.8439412806 22.9648104383
3 1.1920652304 32.4377449880
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -194.604629362244737
@@ 2 2 -193.968200570796398
@@ 2 3 -193.620076621032268
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7195 %
Double Excitation Contribution (+/-): 0.3915 % / 0.8890 %
||T1||/||T2|| : 8.7805
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 | 111 | | 0.988713 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | -0.050271 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (+) 21853 | 0.041633 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | -0.049186 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.198715
Printed all double excitations greater than 0.022632
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7142 %
Double Excitation Contribution (+/-): 0.3852 % / 0.9005 %
||T1||/||T2|| : 8.7621
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 | 112 | | 0.986992 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 13 1 2 | 4 152 | (+) 22050 | 0.034375 |
| 2 5 1 5 | 4 13 1 2 | 4 152 | (-) 22050 | -0.042665 |
| 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | 0.023348 |
| 5 5 6 5 | 25 12 1 2 | 135 151 | (-) 22035 | -0.042796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.198710
Printed all double excitations greater than 0.022678
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.4377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.2717 %
Double Excitation Contribution (+/-): 0.5053 % / 84.2230 %
||T1||/||T2|| : 0.4246
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.385585 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 5 11 2 2 | 101 152 | (-) 65509 | -0.625065 |
| 7 1 2 7 | 6 7 1 1 | 30 126 | (-) 84800 | 0.667001 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.078158
Printed all double excitations greater than 0.184096
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.119
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2204380552 5.9984246142
2 0.8660427466 23.5662219200
3 1.1926124566 32.4526357694
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -194.591703796254393
@@ 3 2 -193.946099104841437
@@ 3 3 -193.619529394867271
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8338 %
Double Excitation Contribution : 4.1662 %
||T1||/||T2|| : 4.7961
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 | 119 | | 0.976409 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | 0.098658 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | 0.119531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.195789
Printed all double excitations greater than 0.040823
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.5662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3265 %
Double Excitation Contribution : 4.6735 %
||T1||/||T2|| : 4.5163
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 | 120 | | -0.973515 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 10 23 2 2 | 105 162 | 23611 | -0.086027 |
| 5 5 7 5 | 2 23 1 2 | 120 162 | 23626 | -0.108706 |
| 5 1 3 5 | 26 22 1 2 | 79 163 | 67093 | -0.044629 |
| 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | -0.077017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.195271
Printed all double excitations greater than 0.043237
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.4526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0318 %
Double Excitation Contribution : 97.9682 %
||T1||/||T2|| : 0.1440
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | -0.139086 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 26 22 1 2 | 79 163 | 67093 | -0.229650 |
| 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | 0.436707 |
| 7 2 2 5 | 8 8 1 2 | 32 104 | 82602 | 0.839716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.028508
Printed all double excitations greater than 0.197958
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.119
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2075125661 5.6467041644
2 0.8439411910 22.9648079991
3 1.1920650552 32.4377402193
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -194.604629285345084
@@ 3 2 -193.968200660433467
@@ 3 3 -193.620076796277374
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7195 %
Double Excitation Contribution (+/-): 0.3915 % / 0.8890 %
||T1||/||T2|| : 8.7805
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 | 119 | | 0.988713 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | -0.049187 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | -0.050272 |
| 4 5 1 6 | 5 16 3 1 | 21 126 | (+) 41283 | -0.041632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.198715
Printed all double excitations greater than 0.022632
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7142 %
Double Excitation Contribution (+/-): 0.3852 % / 0.9006 %
||T1||/||T2|| : 8.7620
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 | 120 | | 0.986991 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | 0.023350 |
| 7 5 5 5 | 10 23 2 2 | 105 162 | (-) 23611 | -0.042665 |
| 5 5 7 5 | 2 23 1 2 | 120 162 | (-) 23626 | -0.042795 |
| 4 5 1 6 | 6 16 3 1 | 22 126 | (+) 41284 | -0.034374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.198710
Printed all double excitations greater than 0.022679
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.4377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.2723 %
Double Excitation Contribution (+/-): 0.5117 % / 84.2160 %
||T1||/||T2|| : 0.4246
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.385593 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 13 22 1 2 | 94 163 | (-) 67108 | -0.625008 |
| 7 2 2 5 | 8 8 1 2 | 32 104 | (-) 82602 | 0.667045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.078160
Printed all double excitations greater than 0.184095
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 82232
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 71
Start vector guessed from diagonal
... selected element no. 86
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5519368143 15.0189647129
2 0.5551754442 15.1070923155
3 1.0968378459 29.8464760395
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -194.260205037162933
@@ 4 2 -194.256966407262524
@@ 4 3 -193.715304005587882
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4696 %
Double Excitation Contribution : 2.5304 %
||T1||/||T2|| : 6.2064
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 | 86 | | 0.696520 |
| 7 6 | 1 1 | 71 | | -0.696520 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | -0.052758 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | -0.052758 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | 0.052758 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | 0.052758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.197453
Printed all double excitations greater than 0.031815
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1071 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9622 %
Double Excitation Contribution : 3.0378 %
||T1||/||T2|| : 5.6497
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 | 86 | | 0.695021 |
| 7 6 | 1 1 | 71 | | 0.695021 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | 0.060995 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | 0.054974 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | 0.054974 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | 0.060995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.196939
Printed all double excitations greater than 0.034858
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.8465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0820 %
Double Excitation Contribution : 99.9180 %
||T1||/||T2|| : 0.0287
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 | 86 | | -0.019401 |
| 7 6 | 1 1 | 71 | | -0.019401 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | 0.999476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9999
Printed all single excitations greater than 0.005728
Printed all double excitations greater than 0.199918
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 164364
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 71
Start vector guessed from diagonal
... selected element no. 86
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5335496885 14.5186255694
2 0.5508277033 14.9887842680
3 1.0968358032 29.8464204551
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -194.278592162920233
@@ 4 2 -194.261314148140173
@@ 4 3 -193.715306048278819
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2744 %
Double Excitation Contribution (+/-): 0.1793 % / 0.5463 %
||T1||/||T2|| : 11.6970
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 | 86 | | 0.702390 |
| 7 6 | 1 1 | 71 | | 0.702390 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | -0.025152 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | -0.022145 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | -0.022145 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | -0.025152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.199273
Printed all double excitations greater than 0.017036
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9888 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1170 %
Double Excitation Contribution (+/-): 0.1879 % / 0.6950 %
||T1||/||T2|| : 10.5950
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 | 86 | | -0.702424 |
| 7 6 | 1 1 | 71 | | 0.702424 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | -0.029629 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | -0.023551 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | 0.023551 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | 0.029629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.199115
Printed all double excitations greater than 0.018793
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.8464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3268 %
Double Excitation Contribution (+/-): 0.0008 % / 99.6723 %
||T1||/||T2|| : 0.0573
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 | 86 | | 0.038642 |
| 7 6 | 1 1 | 71 | | -0.038642 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | 0.998269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9998
Printed all single excitations greater than 0.011434
Printed all double excitations greater than 0.199673
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 91836
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.184
Start vector guessed from diagonal
... selected element no.169
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2085722414 5.6755393951
2 0.2323669222 6.3230255984
3 1.1539866737 31.4015747502
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -194.603569610083014
@@ 5 2 -194.579774929212562
@@ 5 3 -193.658155177776479
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8235 %
Double Excitation Contribution : 3.1765 %
||T1||/||T2|| : 5.5210
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 | 169 | | -0.694438 |
| 3 7 | 1 1 | 184 | | 0.694438 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.047356 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.078713 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | 0.047356 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.078713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.196798
Printed all double excitations greater than 0.035645
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3367 %
Double Excitation Contribution : 3.6633 %
||T1||/||T2|| : 5.1281
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 | 169 | | 0.692738 |
| 3 7 | 1 1 | 184 | | 0.692737 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | 0.064431 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | 0.080645 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | 0.064431 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.080645 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.196303
Printed all double excitations greater than 0.038279
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.4016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.4610 %
Double Excitation Contribution : 95.5390 %
||T1||/||T2|| : 0.2161
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 142 | | 0.159539 |
| 5 1 | 1 3 | 57 | | -0.128889 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 15 2 2 1 | 111 112 | 55323 | 0.690286 |
| 4 5 6 7 | 8 2 1 1 | 119 120 | 77815 | 0.690296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9975
Printed all single excitations greater than 0.042242
Printed all double excitations greater than 0.195488
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 183474
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.184
Start vector guessed from diagonal
... selected element no.169
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1794208077 4.8822885329
2 0.1987281397 5.4076677630
3 1.1525774204 31.3632270190
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -194.632721043765457
@@ 5 2 -194.613413711731312
@@ 5 3 -193.659564431011972
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1322 %
Double Excitation Contribution (+/-): 0.3044 % / 0.5634 %
||T1||/||T2|| : 10.6879
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 | 169 | | 0.700688 |
| 3 7 | 1 1 | 184 | | 0.700686 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | (+) 33279 | 0.026911 |
| 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | -0.023230 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | -0.027253 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | -0.023230 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | -0.027253 |
| 2 7 7 6 | 1 1 1 1 | 86 71 | (+) 88724 | -0.026911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.199130
Printed all double excitations greater than 0.018631
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4077 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0469 %
Double Excitation Contribution (+/-): 0.2658 % / 0.6873 %
||T1||/||T2|| : 10.1941
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 | 169 | | -0.701802 |
| 3 7 | 1 1 | 184 | | 0.701808 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | (+) 33279 | -0.021759 |
| 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | 0.031412 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | 0.027769 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | -0.031412 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | -0.027770 |
| 2 7 7 6 | 1 1 1 1 | 86 71 | (+) 88724 | -0.021759 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.199045
Printed all double excitations greater than 0.019525
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.3632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.4832 %
Double Excitation Contribution (+/-): 0.3094 % / 23.2074 %
||T1||/||T2|| : 1.8034
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 142 | | -0.780503 |
| 5 1 | 1 3 | 57 | | 0.370055 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 15 2 2 1 | 111 112 | (-) 55323 | 0.334521 |
| 4 5 6 7 | 8 2 1 1 | 119 120 | (-) 77815 | 0.334521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.174909
Printed all double excitations greater than 0.096988
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.112
Start vector guessed from diagonal
... selected element no.113
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2237692096 6.0890699372
2 0.3656108943 9.9487785171
3 0.8933207305 24.3084936193
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -194.588372641825686
@@ 6 2 -194.446530957105438
@@ 6 3 -193.918821120980908
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7530 %
Double Excitation Contribution : 3.2470 %
||T1||/||T2|| : 5.4587
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 | 112 | | 0.967418 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | 0.075267 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | 0.093693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.196726
Printed all double excitations greater than 0.036039
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4124 %
Double Excitation Contribution : 3.5876 %
||T1||/||T2|| : 5.1840
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 | 113 | | 0.965116 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | 0.099134 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | 51155 | 0.084598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.196380
Printed all double excitations greater than 0.037882
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.3085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0947 %
Double Excitation Contribution : 1.9053 %
||T1||/||T2|| : 7.1753
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 3 1 | 114 | | -0.699911 |
| 4 7 | 1 1 | 139 | | 0.699899 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 8 18 2 1 | 36 63 | 12312 | -0.012680 |
| 5 1 1 2 | 5 18 3 1 | 61 63 | 12337 | 0.009940 |
| 5 1 1 2 | 9 19 1 1 | 9 64 | 12483 | -0.005918 |
| 2 1 6 2 | 14 18 1 1 | 182 63 | 12458 | 0.007639 |
| 5 4 1 3 | 20 2 2 1 | 48 74 | 14502 | -0.009940 |
| 5 4 1 3 | 17 2 3 1 | 73 74 | 14527 | 0.012680 |
| 5 4 1 3 | 21 3 1 1 | 21 75 | 14673 | -0.007639 |
| 3 4 7 3 | 11 2 1 1 | 194 74 | 14648 | 0.005918 |
| 5 6 1 5 | 14 10 2 2 | 42 105 | 20634 | 0.008573 |
| 5 6 1 5 | 11 10 3 2 | 67 105 | 20659 | -0.008573 |
| 5 6 1 5 | 4 12 1 2 | 4 107 | 20992 | 0.008454 |
| 5 6 1 5 | 1 12 2 2 | 29 107 | 21017 | 0.008454 |
| 5 6 1 5 | 4 13 2 2 | 32 108 | 21218 | -0.005861 |
| 5 6 1 5 | 1 13 3 2 | 57 108 | 21243 | 0.005862 |
| 1 6 5 5 | 9 11 1 2 | 123 106 | 20913 | -0.005584 |
| 1 6 5 5 | 22 11 1 2 | 136 106 | 20926 | -0.008822 |
| 1 6 5 5 | 20 11 2 2 | 161 106 | 20951 | -0.008822 |
| 3 6 7 5 | 1 11 1 2 | 184 106 | 20974 | -0.007231 |
| 5 5 1 6 | 24 15 1 1 | 24 125 | 24576 | 0.005584 |
| 5 5 1 6 | 10 16 2 1 | 38 126 | 24788 | -0.014681 |
| 5 5 1 6 | 11 17 1 1 | 11 127 | 24959 | 0.009881 |
| 5 5 1 6 | 5 26 3 1 | 61 136 | 26791 | -0.005585 |
| 5 5 1 6 | 19 27 3 1 | 75 137 | 27003 | 0.014681 |
| 5 5 1 6 | 22 28 3 1 | 78 138 | 27204 | -0.007043 |
| 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | -0.018835 |
| 6 5 2 6 | 4 15 1 1 | 88 125 | 24640 | -0.013162 |
| 6 5 2 6 | 6 15 1 1 | 90 125 | 24642 | -0.017958 |
| 6 5 2 6 | 15 26 1 1 | 99 136 | 26829 | 0.018858 |
| 7 5 3 6 | 1 26 1 1 | 100 136 | 26830 | 0.013162 |
| 7 5 3 6 | 4 28 1 1 | 103 138 | 27229 | -0.007043 |
| 1 5 5 6 | 4 16 1 1 | 118 126 | 24868 | -0.015938 |
| 1 5 5 6 | 2 16 2 1 | 143 126 | 24893 | 0.006522 |
| 1 5 5 6 | 18 17 1 1 | 132 127 | 25080 | 0.006210 |
| 1 5 5 6 | 16 17 2 1 | 157 127 | 25105 | 0.006210 |
| 1 5 5 6 | 19 18 2 1 | 160 128 | 25306 | -0.007107 |
| 1 5 5 6 | 13 26 1 1 | 127 136 | 26857 | 0.017955 |
| 1 5 5 6 | 16 27 1 1 | 130 137 | 27058 | -0.006522 |
| 1 5 5 6 | 14 27 2 1 | 155 137 | 27083 | 0.015938 |
| 1 5 5 6 | 3 28 2 1 | 144 138 | 27270 | 0.006361 |
| 2 5 6 6 | 1 28 1 1 | 169 138 | 27295 | 0.006361 |
| 3 5 7 6 | 13 27 1 1 | 196 137 | 27124 | -0.009881 |
| 3 8 7 7 | 14 1 1 1 | 197 139 | 27521 | 0.007107 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | 0.007907 |
| 6 5 1 5 | 5 15 1 2 | 5 154 | 51251 | 0.008906 |
| 6 5 1 5 | 6 15 1 2 | 6 154 | 51252 | 0.006841 |
| 6 5 1 5 | 7 15 1 2 | 7 154 | 51253 | -0.007677 |
| 6 5 1 5 | 5 15 2 2 | 20 154 | 51266 | 0.007960 |
| 6 5 1 5 | 6 15 2 2 | 21 154 | 51267 | 0.006713 |
| 6 5 1 5 | 7 15 2 2 | 22 154 | 51268 | -0.007359 |
| 5 5 2 5 | 18 15 1 2 | 63 154 | 51309 | -0.008027 |
| 5 5 2 5 | 19 15 1 2 | 64 154 | 51310 | -0.008321 |
| 5 5 2 5 | 22 15 1 2 | 67 154 | 51313 | -0.007435 |
| 5 5 2 5 | 9 22 1 2 | 54 161 | 52322 | 0.008668 |
| 5 5 2 5 | 24 22 1 2 | 69 161 | 52337 | 0.007328 |
| 2 5 5 5 | 10 15 1 2 | 91 154 | 51337 | -0.027054 |
| 2 5 5 5 | 11 15 1 2 | 92 154 | 51338 | 0.009852 |
| 2 5 5 5 | 12 15 1 2 | 93 154 | 51339 | 0.012299 |
| 2 5 5 5 | 10 15 2 2 | 106 154 | 51352 | -0.022217 |
| 2 5 5 5 | 11 15 2 2 | 107 154 | 51353 | 0.007035 |
| 2 5 5 5 | 12 15 2 2 | 108 154 | 51354 | 0.008601 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.007912 |
| 1 5 6 5 | 13 14 1 2 | 124 153 | 51224 | 0.014079 |
| 1 5 6 5 | 15 14 1 2 | 126 153 | 51226 | -0.009529 |
| 1 5 6 5 | 17 14 1 2 | 128 153 | 51228 | -0.008755 |
| 6 7 1 7 | 9 6 2 1 | 24 188 | 56234 | 0.008026 |
| 6 7 1 7 | 10 6 2 1 | 25 188 | 56235 | 0.008321 |
| 6 7 1 7 | 13 6 2 1 | 28 188 | 56238 | 0.007435 |
| 5 7 2 7 | 7 6 1 1 | 52 188 | 56262 | 0.022215 |
| 5 7 2 7 | 8 6 1 1 | 53 188 | 56263 | -0.007035 |
| 5 7 2 7 | 9 6 1 1 | 54 188 | 56264 | -0.008601 |
| 5 7 2 7 | 22 6 1 1 | 67 188 | 56277 | 0.027052 |
| 5 7 2 7 | 23 6 1 1 | 68 188 | 56278 | -0.009852 |
| 5 7 2 7 | 24 6 1 1 | 69 188 | 56279 | -0.012300 |
| 2 7 5 7 | 4 5 1 1 | 85 187 | 56149 | -0.014079 |
| 2 7 5 7 | 6 5 1 1 | 87 187 | 56151 | -0.009529 |
| 2 7 5 7 | 8 5 1 1 | 89 187 | 56153 | 0.008755 |
| 2 7 5 7 | 7 7 2 1 | 103 189 | 56459 | -0.007328 |
| 1 7 6 7 | 1 5 1 1 | 112 187 | 56176 | -0.007960 |
| 1 7 6 7 | 2 5 1 1 | 113 187 | 56177 | -0.006713 |
| 1 7 6 7 | 3 5 1 1 | 114 187 | 56178 | 0.007359 |
| 1 7 6 7 | 16 5 1 1 | 127 187 | 56191 | -0.008906 |
| 1 7 6 7 | 17 5 1 1 | 128 187 | 56192 | -0.006841 |
| 1 7 6 7 | 18 5 1 1 | 129 187 | 56193 | 0.007677 |
| 1 7 6 7 | 7 7 1 1 | 118 189 | 56474 | -0.008668 |
| 7 7 1 6 | 6 7 2 1 | 21 77 | 68787 | 0.009529 |
| 7 7 1 6 | 14 13 1 1 | 14 83 | 69656 | 0.007914 |
| 1 7 7 6 | 26 12 1 1 | 145 82 | 69641 | 0.007908 |
| 1 7 7 6 | 26 13 1 1 | 145 83 | 69787 | -0.009529 |
| 8 7 1 5 | 8 12 1 1 | 8 92 | 81378 | -0.008822 |
| 8 7 1 5 | 4 13 1 2 | 4 108 | 82974 | 0.007043 |
| 8 7 1 5 | 6 13 2 2 | 14 108 | 82984 | -0.007043 |
| 7 7 2 5 | 15 9 1 2 | 39 104 | 82609 | 0.018857 |
| 6 7 3 5 | 9 12 1 1 | 48 92 | 81418 | 0.007231 |
| 6 7 3 5 | 1 9 1 2 | 40 104 | 82610 | 0.013166 |
| 6 7 3 5 | 3 9 1 2 | 42 104 | 82612 | -0.008959 |
| 4 7 5 5 | 1 12 2 1 | 63 92 | 81433 | -0.008454 |
| 4 7 5 5 | 6 11 2 2 | 68 106 | 82838 | -0.005909 |
| 4 7 5 5 | 7 13 2 2 | 69 108 | 83039 | -0.006361 |
| 3 7 6 5 | 4 12 1 1 | 74 92 | 81444 | 0.008454 |
| 3 7 6 5 | 10 13 1 2 | 80 108 | 83050 | 0.006361 |
| 2 7 7 5 | 2 11 1 1 | 87 91 | 81357 | 0.005584 |
| 2 7 7 5 | 13 11 1 1 | 98 91 | 81368 | 0.008822 |
| 2 7 7 5 | 3 10 1 2 | 88 105 | 82758 | -0.006625 |
| 8 5 1 7 | 5 8 3 1 | 21 126 | 84791 | 0.008959 |
| 7 5 2 7 | 5 8 1 1 | 29 126 | 84799 | 0.018880 |
| 7 5 2 7 | 6 8 1 1 | 30 126 | 84800 | 0.013166 |
| 6 5 3 7 | 9 10 1 1 | 48 128 | 85018 | 0.005909 |
| 4 5 5 7 | 5 9 2 1 | 67 127 | 84937 | 0.006625 |
| 4 5 5 7 | 5 12 1 1 | 59 130 | 85229 | 0.006210 |
| 4 5 5 7 | 8 12 2 1 | 70 130 | 85240 | -0.006210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.198086
Printed all double excitations greater than 0.005521
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.112
Start vector guessed from diagonal
... selected element no.113
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2055731331 5.5939295082
2 0.3617638342 9.8440946867
3 0.8728950340 23.7526821457
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -194.606568718334159
@@ 6 2 -194.450378017202553
@@ 6 3 -193.939246817420042
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5939 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0539 %
Double Excitation Contribution (+/-): 0.2847 % / 0.6614 %
||T1||/||T2|| : 10.2320
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 | 112 | | 0.980113 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 4 13 1 2 | 4 152 | (+) 50958 | 0.031029 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | -0.037429 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | -0.039194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.199052
Printed all double excitations greater than 0.019454
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8089 %
Double Excitation Contribution (+/-): 0.3656 % / 0.8255 %
||T1||/||T2|| : 9.1079
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 | 113 | | 0.978706 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 10 14 3 2 | 40 153 | (-) 51140 | -0.046433 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | (+) 51155 | 0.038096 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | (-) 51155 | -0.042648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.198805
Printed all double excitations greater than 0.021828
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.7527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4345 %
Double Excitation Contribution (+/-): 0.1706 % / 0.3949 %
||T1||/||T2|| : 13.2600
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 3 1 | 114 | | 0.702217 |
| 4 7 | 1 1 | 139 | | 0.702217 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 8 18 2 1 | 36 63 | (-) 12312 | 0.006311 |
| 5 1 1 2 | 5 18 3 1 | 61 63 | (-) 12337 | 0.004926 |
| 2 1 6 2 | 14 18 1 1 | 182 63 | (-) 12458 | -0.003814 |
| 5 4 1 3 | 20 2 2 1 | 48 74 | (+) 14502 | 0.004248 |
| 5 4 1 3 | 20 2 2 1 | 48 74 | (-) 14502 | 0.004951 |
| 5 4 1 3 | 17 2 3 1 | 73 74 | (-) 14527 | 0.006337 |
| 5 4 1 3 | 21 3 1 1 | 21 75 | (-) 14673 | -0.003802 |
| 5 6 1 5 | 14 10 2 2 | 42 105 | (-) 20634 | -0.003936 |
| 5 6 1 5 | 11 10 3 2 | 67 105 | (-) 20659 | -0.003936 |
| 5 6 1 5 | 2 12 1 2 | 2 107 | (+) 20990 | -0.004251 |
| 5 6 1 5 | 4 12 1 2 | 4 107 | (-) 20992 | 0.003947 |
| 5 6 1 5 | 5 12 1 2 | 5 107 | (+) 20993 | -0.004293 |
| 5 6 1 5 | 1 12 2 2 | 29 107 | (-) 21017 | 0.004110 |
| 1 6 5 5 | 20 11 1 2 | 134 106 | (+) 20924 | 0.003396 |
| 1 6 5 5 | 20 11 2 2 | 161 106 | (-) 20951 | -0.004338 |
| 3 6 7 5 | 1 11 1 2 | 184 106 | (-) 20974 | -0.003574 |
| 5 5 1 6 | 11 17 1 1 | 11 127 | (+) 24959 | 0.004240 |
| 5 5 1 6 | 11 17 1 1 | 11 127 | (-) 24959 | 0.004873 |
| 5 5 1 6 | 10 17 3 1 | 66 127 | (-) 25014 | -0.003529 |
| 5 5 1 6 | 9 27 1 1 | 9 137 | (-) 26937 | 0.003479 |
| 5 5 1 6 | 23 28 1 1 | 23 138 | (-) 27149 | 0.005522 |
| 5 5 1 6 | 22 28 3 1 | 78 138 | (-) 27204 | 0.003519 |
| 6 5 2 6 | 3 15 1 1 | 87 125 | (-) 24639 | -0.004408 |
| 6 5 2 6 | 15 26 1 1 | 99 136 | (-) 26829 | -0.008202 |
| 7 5 3 6 | 1 26 1 1 | 100 136 | (-) 26830 | -0.006701 |
| 1 5 5 6 | 4 16 1 1 | 118 126 | (+) 24868 | 0.004099 |
| 1 5 5 6 | 2 16 2 1 | 143 126 | (-) 24893 | 0.003234 |
| 1 5 5 6 | 16 17 2 1 | 157 127 | (+) 25105 | -0.005075 |
| 1 5 5 6 | 16 17 2 1 | 157 127 | (-) 25105 | 0.003141 |
| 1 5 5 6 | 16 27 1 1 | 130 137 | (+) 27058 | 0.005852 |
| 1 5 5 6 | 16 27 1 1 | 130 137 | (-) 27058 | 0.003240 |
| 1 5 5 6 | 3 28 2 1 | 144 138 | (-) 27270 | -0.003175 |
| 2 5 6 6 | 2 15 1 1 | 170 125 | (-) 24722 | 0.003432 |
| 3 5 7 6 | 1 16 1 1 | 184 126 | (-) 24934 | 0.005505 |
| 3 5 7 6 | 13 27 1 1 | 196 137 | (-) 27124 | 0.004890 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | 0.005129 |
| 6 5 1 5 | 5 15 1 2 | 5 154 | (-) 51251 | 0.004624 |
| 6 5 1 5 | 6 15 1 2 | 6 154 | (-) 51252 | 0.003408 |
| 6 5 1 5 | 7 15 1 2 | 7 154 | (-) 51253 | -0.003876 |
| 6 5 1 5 | 5 15 2 2 | 20 154 | (-) 51266 | 0.003949 |
| 6 5 1 5 | 6 15 2 2 | 21 154 | (-) 51267 | 0.003330 |
| 6 5 1 5 | 7 15 2 2 | 22 154 | (-) 51268 | -0.003649 |
| 5 5 2 5 | 18 15 1 2 | 63 154 | (-) 51309 | -0.003880 |
| 5 5 2 5 | 19 15 1 2 | 64 154 | (-) 51310 | -0.003984 |
| 5 5 2 5 | 22 15 1 2 | 67 154 | (-) 51313 | -0.003616 |
| 5 5 2 5 | 9 22 1 2 | 54 161 | (-) 52322 | 0.003337 |
| 5 5 2 5 | 24 22 1 2 | 69 161 | (+) 52337 | -0.003563 |
| 5 5 2 5 | 24 22 1 2 | 69 161 | (-) 52337 | 0.003664 |
| 2 5 5 5 | 10 15 1 2 | 91 154 | (-) 51337 | -0.014904 |
| 2 5 5 5 | 11 15 1 2 | 92 154 | (-) 51338 | 0.003945 |
| 2 5 5 5 | 12 15 1 2 | 93 154 | (-) 51339 | 0.003415 |
| 2 5 5 5 | 10 15 2 2 | 106 154 | (+) 51352 | 0.009202 |
| 2 5 5 5 | 10 15 2 2 | 106 154 | (-) 51352 | -0.010997 |
| 2 5 5 5 | 11 15 2 2 | 107 154 | (+) 51353 | -0.003181 |
| 2 5 5 5 | 11 15 2 2 | 107 154 | (-) 51353 | 0.003497 |
| 2 5 5 5 | 12 15 2 2 | 108 154 | (+) 51354 | -0.003917 |
| 2 5 5 5 | 12 15 2 2 | 108 154 | (-) 51354 | 0.004270 |
| 1 5 6 5 | 13 14 1 2 | 124 153 | (+) 51224 | -0.004607 |
| 1 5 6 5 | 13 14 1 2 | 124 153 | (-) 51224 | 0.006919 |
| 1 5 6 5 | 17 14 1 2 | 128 153 | (-) 51228 | -0.004387 |
| 6 7 1 7 | 9 6 2 1 | 24 188 | (-) 56234 | -0.003880 |
| 6 7 1 7 | 10 6 2 1 | 25 188 | (-) 56235 | -0.003984 |
| 6 7 1 7 | 13 6 2 1 | 28 188 | (-) 56238 | -0.003616 |
| 5 7 2 7 | 7 6 1 1 | 52 188 | (-) 56262 | -0.010946 |
| 5 7 2 7 | 8 6 1 1 | 53 188 | (-) 56263 | 0.003496 |
| 5 7 2 7 | 9 6 1 1 | 54 188 | (-) 56264 | 0.004294 |
| 5 7 2 7 | 22 6 1 1 | 67 188 | (-) 56277 | -0.014954 |
| 5 7 2 7 | 23 6 1 1 | 68 188 | (-) 56278 | 0.003946 |
| 5 7 2 7 | 24 6 1 1 | 69 188 | (-) 56279 | 0.003392 |
| 2 7 5 7 | 4 5 1 1 | 85 187 | (+) 56149 | -0.004607 |
| 2 7 5 7 | 4 5 1 1 | 85 187 | (-) 56149 | 0.006919 |
| 2 7 5 7 | 6 5 1 1 | 87 187 | (-) 56151 | 0.004752 |
| 2 7 5 7 | 8 5 1 1 | 89 187 | (-) 56153 | -0.004387 |
| 2 7 5 7 | 7 7 2 1 | 103 189 | (-) 56459 | 0.003679 |
| 1 7 6 7 | 1 5 1 1 | 112 187 | (-) 56176 | 0.004204 |
| 1 7 6 7 | 2 5 1 1 | 113 187 | (-) 56177 | 0.003399 |
| 1 7 6 7 | 3 5 1 1 | 114 187 | (-) 56178 | -0.003684 |
| 1 7 6 7 | 16 5 1 1 | 127 187 | (-) 56191 | 0.004370 |
| 1 7 6 7 | 17 5 1 1 | 128 187 | (-) 56192 | 0.003339 |
| 1 7 6 7 | 18 5 1 1 | 129 187 | (+) 56193 | -0.004094 |
| 1 7 6 7 | 18 5 1 1 | 129 187 | (-) 56193 | -0.003841 |
| 1 7 6 7 | 7 7 1 1 | 118 189 | (-) 56474 | 0.003322 |
| 7 7 1 6 | 14 8 3 1 | 44 78 | (+) 68956 | 0.003563 |
| 8 7 2 6 | 1 7 1 1 | 46 77 | (+) 68812 | -0.005857 |
| 3 7 5 6 | 9 7 1 1 | 90 77 | (+) 68856 | -0.009202 |
| 3 7 5 6 | 10 7 1 1 | 91 77 | (+) 68857 | 0.003181 |
| 3 7 5 6 | 11 7 1 1 | 92 77 | (+) 68858 | 0.003917 |
| 1 7 7 6 | 26 12 1 1 | 145 82 | (-) 69641 | -0.003910 |
| 1 7 7 6 | 26 13 1 1 | 145 83 | (-) 69787 | -0.004752 |
| 6 1 3 3 | 1 5 1 1 | 40 58 | (+) 78010 | -0.004248 |
| 8 7 1 5 | 6 12 1 1 | 6 92 | (+) 81376 | 0.003396 |
| 8 7 1 5 | 8 12 1 1 | 8 92 | (+) 81378 | -0.005161 |
| 8 7 1 5 | 8 12 1 1 | 8 92 | (-) 81378 | 0.004338 |
| 8 7 1 5 | 4 13 1 2 | 4 108 | (-) 82974 | 0.003529 |
| 7 7 2 5 | 15 9 1 2 | 39 104 | (+) 82609 | -0.010705 |
| 7 7 2 5 | 15 9 1 2 | 39 104 | (-) 82609 | 0.009379 |
| 7 7 2 5 | 10 12 1 2 | 34 107 | (+) 82904 | -0.004240 |
| 6 7 3 5 | 9 12 1 1 | 48 92 | (-) 81418 | -0.003574 |
| 6 7 3 5 | 1 9 1 2 | 40 104 | (+) 82610 | -0.006501 |
| 6 7 3 5 | 1 9 1 2 | 40 104 | (-) 82610 | 0.006839 |
| 6 7 3 5 | 3 9 1 2 | 42 104 | (-) 82612 | -0.004638 |
| 4 7 5 5 | 1 12 2 1 | 63 92 | (-) 81433 | 0.003947 |
| 3 7 6 5 | 2 12 1 1 | 72 92 | (+) 81442 | -0.004251 |
| 3 7 6 5 | 4 12 1 1 | 74 92 | (-) 81444 | -0.004110 |
| 3 7 6 5 | 5 12 1 1 | 75 92 | (+) 81445 | -0.004293 |
| 3 7 6 5 | 10 13 1 2 | 80 108 | (+) 83050 | -0.005075 |
| 3 7 6 5 | 10 13 1 2 | 80 108 | (-) 83050 | 0.003141 |
| 2 7 7 5 | 3 10 1 2 | 88 105 | (-) 82758 | -0.003168 |
| 8 5 1 7 | 5 8 3 1 | 21 126 | (-) 84791 | -0.003648 |
| 7 5 2 7 | 5 8 1 1 | 29 126 | (-) 84799 | -0.005584 |
| 4 5 5 7 | 5 9 2 1 | 67 127 | (-) 84937 | -0.003119 |
| 4 5 5 7 | 5 12 1 1 | 59 130 | (-) 85229 | -0.003175 |
| 2 5 7 7 | 9 11 1 1 | 94 129 | (-) 85164 | 0.003519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.199434
Printed all double excitations greater than 0.003008
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.120
Start vector guessed from diagonal
... selected element no.121
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2237692221 6.0890702757
2 0.3656108693 9.9487778356
3 0.8933205336 24.3084882614
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -194.588372629386271
@@ 7 2 -194.446530982148857
@@ 7 3 -193.918821317879178
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7530 %
Double Excitation Contribution : 3.2470 %
||T1||/||T2|| : 5.4587
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 | 120 | | 0.967418 |
+-----------------------------------------------------------------------------+
| 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | 0.075267 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | 0.093693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.196726
Printed all double excitations greater than 0.036039
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4124 %
Double Excitation Contribution : 3.5876 %
||T1||/||T2|| : 5.1840
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 | 121 | | 0.965116 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 10 25 1 2 | 10 164 | 67316 | 0.084598 |
| 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | 0.099134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.196380
Printed all double excitations greater than 0.037882
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.3085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0947 %
Double Excitation Contribution : 1.9053 %
||T1||/||T2|| : 7.1753
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 3 1 | 122 | | -0.699904 |
| 4 6 | 1 1 | 112 | | -0.699906 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 10 2 1 | 34 63 | 12310 | -0.012680 |
| 5 1 1 3 | 16 10 2 1 | 44 63 | 12320 | -0.009940 |
| 5 1 1 3 | 18 21 2 1 | 46 74 | 14500 | -0.009940 |
| 5 1 1 3 | 28 21 2 1 | 56 74 | 14510 | -0.012680 |
| 5 1 1 3 | 4 22 1 1 | 4 75 | 14656 | 0.007639 |
| 2 1 6 3 | 12 10 1 1 | 180 63 | 12456 | 0.007639 |
| 3 1 7 3 | 7 10 1 1 | 190 63 | 12466 | 0.005918 |
| 3 1 7 3 | 9 21 1 1 | 192 74 | 14646 | 0.005918 |
| 5 7 1 5 | 12 10 2 2 | 40 105 | 20632 | 0.008573 |
| 5 7 1 5 | 22 10 2 2 | 50 105 | 20642 | 0.008573 |
| 5 7 1 5 | 1 12 1 2 | 1 107 | 20989 | 0.008455 |
| 5 7 1 5 | 12 12 1 2 | 12 107 | 21000 | -0.008455 |
| 5 7 1 5 | 2 13 2 2 | 30 108 | 21216 | -0.005862 |
| 5 7 1 5 | 12 13 2 2 | 40 108 | 21226 | -0.005862 |
| 1 7 5 5 | 9 11 1 2 | 123 106 | 20913 | -0.005584 |
| 1 7 5 5 | 20 11 1 2 | 134 106 | 20924 | -0.008822 |
| 1 7 5 5 | 3 11 2 2 | 144 106 | 20934 | 0.008822 |
| 3 7 7 5 | 1 11 1 2 | 184 106 | 20974 | -0.007231 |
| 5 5 1 7 | 22 7 1 1 | 22 125 | 24574 | 0.005585 |
| 5 5 1 7 | 7 8 2 1 | 35 126 | 24785 | -0.014682 |
| 5 5 1 7 | 8 9 3 1 | 64 127 | 25012 | 0.007043 |
| 5 5 1 7 | 18 9 3 1 | 74 127 | 25022 | -0.007043 |
| 5 5 1 7 | 16 18 2 1 | 44 136 | 26774 | 0.005586 |
| 5 5 1 7 | 2 19 3 1 | 58 137 | 26986 | -0.014682 |
| 6 5 2 7 | 3 7 1 1 | 87 125 | 24639 | -0.017957 |
| 6 5 2 7 | 11 7 1 1 | 95 125 | 24647 | -0.018859 |
| 6 5 2 7 | 12 7 1 1 | 96 125 | 24648 | -0.013160 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | 0.018858 |
| 7 5 3 7 | 9 18 1 1 | 108 136 | 26838 | 0.013168 |
| 7 5 3 7 | 11 18 1 1 | 110 136 | 26840 | -0.017956 |
| 1 5 5 7 | 2 8 1 1 | 116 126 | 24866 | -0.015938 |
| 1 5 5 7 | 12 8 1 1 | 126 126 | 24876 | -0.006522 |
| 1 5 5 7 | 15 9 1 1 | 129 127 | 25077 | -0.006361 |
| 1 5 5 7 | 26 9 1 1 | 140 127 | 25088 | 0.006361 |
| 1 5 5 7 | 17 10 2 1 | 158 128 | 25304 | -0.007107 |
| 1 5 5 7 | 14 19 1 1 | 128 137 | 27056 | -0.006522 |
| 1 5 5 7 | 24 19 1 1 | 138 137 | 27066 | -0.015938 |
| 1 5 5 7 | 27 20 1 1 | 141 138 | 27267 | -0.006210 |
| 1 5 5 7 | 11 20 2 1 | 152 138 | 27278 | 0.006210 |
| 2 5 6 7 | 12 21 1 1 | 180 139 | 27504 | -0.007107 |
| 3 5 7 7 | 9 8 1 1 | 192 126 | 24942 | -0.009881 |
| 3 5 7 7 | 10 19 1 1 | 193 137 | 27121 | -0.009881 |
| 8 7 3 6 | 2 7 1 1 | 75 77 | 40079 | -0.007908 |
| 8 7 3 6 | 2 8 1 1 | 75 78 | 40225 | -0.009529 |
| 2 7 5 6 | 9 7 1 1 | 90 77 | 40094 | -0.007909 |
| 2 6 5 7 | 12 10 1 1 | 93 95 | 42725 | -0.009530 |
| 7 5 1 5 | 7 12 2 2 | 22 151 | 65430 | 0.014079 |
| 7 5 1 5 | 9 12 2 2 | 24 151 | 65432 | -0.009529 |
| 7 5 1 5 | 11 12 2 2 | 26 151 | 65434 | -0.008756 |
| 7 5 1 5 | 4 13 1 2 | 4 152 | 65558 | -0.022217 |
| 7 5 1 5 | 5 13 1 2 | 5 152 | 65559 | 0.007036 |
| 7 5 1 5 | 6 13 1 2 | 6 152 | 65560 | 0.008602 |
| 7 5 1 5 | 10 14 3 2 | 40 153 | 65740 | 0.008668 |
| 7 5 1 5 | 3 26 3 2 | 33 165 | 67485 | -0.008027 |
| 7 5 1 5 | 4 26 3 2 | 34 165 | 67486 | -0.008321 |
| 7 5 1 5 | 7 26 3 2 | 37 165 | 67489 | -0.007435 |
| 8 5 2 5 | 4 12 1 2 | 49 151 | 65457 | 0.008906 |
| 8 5 2 5 | 5 12 1 2 | 50 151 | 65458 | 0.006841 |
| 8 5 2 5 | 6 12 1 2 | 51 151 | 65459 | -0.007677 |
| 5 5 3 5 | 11 12 1 2 | 64 151 | 65472 | 0.007961 |
| 5 5 3 5 | 12 12 1 2 | 65 151 | 65473 | 0.006713 |
| 5 5 3 5 | 13 12 1 2 | 66 151 | 65474 | -0.007359 |
| 5 5 3 5 | 2 14 1 2 | 55 153 | 65755 | 0.007328 |
| 5 5 3 5 | 8 26 1 2 | 61 165 | 67513 | -0.022216 |
| 5 5 3 5 | 9 26 1 2 | 62 165 | 67514 | 0.007036 |
| 5 5 3 5 | 10 26 1 2 | 63 165 | 67515 | 0.008602 |
| 5 5 3 5 | 23 26 1 2 | 76 165 | 67528 | -0.027051 |
| 5 5 3 5 | 24 26 1 2 | 77 165 | 67529 | 0.009852 |
| 5 5 3 5 | 25 26 1 2 | 78 165 | 67530 | 0.012300 |
| 3 5 5 5 | 11 12 2 2 | 107 151 | 65515 | -0.008027 |
| 3 5 5 5 | 12 12 2 2 | 108 151 | 65516 | -0.008321 |
| 3 5 5 5 | 15 12 2 2 | 111 151 | 65519 | -0.007435 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | -0.007911 |
| 3 5 5 5 | 13 25 1 2 | 94 164 | 67400 | 0.014079 |
| 3 5 5 5 | 15 25 1 2 | 96 164 | 67402 | 0.009529 |
| 3 5 5 5 | 2 25 2 2 | 98 164 | 67404 | -0.008756 |
| 1 5 7 5 | 16 12 1 2 | 135 151 | 65543 | -0.027052 |
| 1 5 7 5 | 17 12 1 2 | 136 151 | 65544 | 0.009852 |
| 1 5 7 5 | 18 12 1 2 | 137 151 | 65545 | 0.012300 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | 0.007909 |
| 1 5 7 5 | 2 25 1 2 | 121 164 | 67427 | 0.007961 |
| 1 5 7 5 | 3 25 1 2 | 122 164 | 67428 | 0.006714 |
| 1 5 7 5 | 4 25 1 2 | 123 164 | 67429 | -0.007359 |
| 1 5 7 5 | 17 25 1 2 | 136 164 | 67442 | 0.008906 |
| 1 5 7 5 | 18 25 1 2 | 137 164 | 67443 | 0.006841 |
| 1 5 7 5 | 19 25 1 2 | 138 164 | 67444 | -0.007677 |
| 7 6 1 6 | 9 5 2 1 | 24 172 | 68498 | 0.007328 |
| 7 6 1 6 | 9 5 3 1 | 39 172 | 68513 | 0.008668 |
| 8 6 1 5 | 5 11 1 2 | 5 106 | 82775 | -0.006625 |
| 7 6 2 5 | 1 12 1 1 | 25 92 | 81395 | -0.008822 |
| 7 6 2 5 | 7 9 1 2 | 31 104 | 82601 | -0.018851 |
| 7 6 2 5 | 8 9 1 2 | 32 104 | 82602 | -0.013163 |
| 6 6 3 5 | 9 12 1 1 | 48 92 | 81418 | -0.007231 |
| 4 6 5 5 | 4 12 2 1 | 66 92 | 81436 | 0.008455 |
| 4 6 5 5 | 5 9 1 2 | 59 104 | 82629 | -0.008960 |
| 3 6 6 5 | 15 11 1 2 | 85 106 | 82855 | -0.005909 |
| 3 6 6 5 | 2 13 1 2 | 72 108 | 83042 | -0.006210 |
| 2 6 7 5 | 2 11 1 1 | 87 91 | 81357 | -0.005584 |
| 2 6 7 5 | 15 11 1 1 | 100 91 | 81370 | -0.008822 |
| 2 6 7 5 | 6 12 1 1 | 91 92 | 81461 | 0.008455 |
| 2 6 7 5 | 12 13 1 2 | 97 108 | 83067 | -0.006210 |
| 8 5 1 6 | 5 16 3 1 | 21 126 | 84791 | -0.018860 |
| 8 5 1 6 | 6 16 3 1 | 22 126 | 84792 | -0.013160 |
| 8 5 1 6 | 8 16 3 1 | 24 126 | 84794 | -0.008960 |
| 8 5 1 6 | 5 20 3 1 | 21 130 | 85191 | -0.007043 |
| 6 5 3 6 | 11 18 1 1 | 50 128 | 85020 | -0.005909 |
| 4 5 5 6 | 8 17 2 1 | 70 127 | 84940 | -0.006625 |
| 4 5 5 6 | 8 20 1 1 | 62 130 | 85232 | 0.006361 |
| 2 5 7 6 | 11 19 1 1 | 96 129 | 85166 | -0.007043 |
| 2 5 7 6 | 2 20 1 1 | 87 130 | 85257 | 0.006361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.198086
Printed all double excitations greater than 0.005521
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.120
Start vector guessed from diagonal
... selected element no.121
Start vector guessed from diagonal
... selected element no.***
3 8.78028610D-01 2.41632976D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.20557251
2 0.36176645
3 0.87802861
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 0.00241633
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2055736604 5.5939438557
2 0.3617639540 9.8440979468
3 0.8728956193 23.7526980731
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -194.606568191074899
@@ 7 2 -194.450377897398027
@@ 7 3 -193.939246232098611
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5939 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0538 %
Double Excitation Contribution (+/-): 0.2847 % / 0.6615 %
||T1||/||T2|| : 10.2316
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 | 120 | | 0.980113 |
+-----------------------------------------------------------------------------+
| 2 7 5 6 | 9 7 1 1 | 90 77 | (+) 40094 | -0.031033 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | -0.037434 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | -0.039200 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.199052
Printed all double excitations greater than 0.019455
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8089 %
Double Excitation Contribution (+/-): 0.3656 % / 0.8255 %
||T1||/||T2|| : 9.1079
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 | 121 | | 0.978705 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 14 8 3 1 | 44 78 | (+) 40194 | -0.038095 |
| 7 5 1 5 | 10 25 1 2 | 10 164 | (-) 67316 | -0.042648 |
| 7 5 1 5 | 10 25 2 2 | 25 164 | (-) 67331 | -0.046432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.198805
Printed all double excitations greater than 0.021828
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.7527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4344 %
Double Excitation Contribution (+/-): 0.1707 % / 0.3949 %
||T1||/||T2|| : 13.2592
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 3 1 | 122 | | -0.702538 |
| 4 6 | 1 1 | 112 | | 0.701894 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 10 2 1 | 34 63 | (-) 12310 | 0.006333 |
| 5 1 1 3 | 16 10 2 1 | 44 63 | (-) 12320 | -0.004954 |
| 5 1 1 3 | 18 21 2 1 | 46 74 | (+) 14500 | 0.004246 |
| 5 1 1 3 | 18 21 2 1 | 46 74 | (-) 14500 | 0.004923 |
| 5 1 1 3 | 28 21 2 1 | 56 74 | (-) 14510 | -0.006314 |
| 5 1 1 3 | 4 22 1 1 | 4 75 | (-) 14656 | 0.003815 |
| 2 1 6 3 | 12 10 1 1 | 180 63 | (-) 12456 | -0.003800 |
| 5 7 1 5 | 12 10 2 2 | 40 105 | (-) 20632 | -0.003934 |
| 5 7 1 5 | 22 10 2 2 | 50 105 | (-) 20642 | 0.003938 |
| 5 7 1 5 | 1 12 1 2 | 1 107 | (-) 20989 | -0.004112 |
| 5 7 1 5 | 10 12 1 2 | 10 107 | (+) 20998 | 0.004253 |
| 5 7 1 5 | 12 12 1 2 | 12 107 | (-) 21000 | 0.003949 |
| 5 7 1 5 | 13 12 1 2 | 13 107 | (+) 21001 | 0.004295 |
| 1 7 5 5 | 20 11 1 2 | 134 106 | (-) 20924 | 0.004339 |
| 1 7 5 5 | 1 11 2 2 | 142 106 | (+) 20932 | -0.003398 |
| 3 7 7 5 | 1 11 1 2 | 184 106 | (-) 20974 | 0.003576 |
| 5 5 1 7 | 18 9 3 1 | 74 127 | (-) 25022 | -0.003517 |
| 5 5 1 7 | 6 20 1 1 | 6 138 | (-) 27132 | -0.005508 |
| 6 5 2 7 | 11 7 1 1 | 95 125 | (+) 24647 | 0.010736 |
| 6 5 2 7 | 11 7 1 1 | 95 125 | (-) 24647 | -0.008198 |
| 6 5 2 7 | 12 7 1 1 | 96 125 | (+) 24648 | 0.006501 |
| 6 5 2 7 | 12 7 1 1 | 96 125 | (-) 24648 | -0.006703 |
| 6 5 2 7 | 2 20 1 1 | 86 138 | (-) 27212 | 0.003530 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | (-) 26837 | -0.004425 |
| 1 5 5 7 | 27 7 2 1 | 168 125 | (-) 24720 | 0.003477 |
| 1 5 5 7 | 12 8 1 1 | 126 126 | (+) 24876 | -0.005854 |
| 1 5 5 7 | 12 8 1 1 | 126 126 | (-) 24876 | -0.003243 |
| 1 5 5 7 | 26 9 1 1 | 140 127 | (+) 25088 | -0.005075 |
| 1 5 5 7 | 26 9 1 1 | 140 127 | (-) 25088 | 0.003173 |
| 1 5 5 7 | 14 19 1 1 | 128 137 | (-) 27056 | 0.003231 |
| 1 5 5 7 | 24 19 1 1 | 138 137 | (+) 27066 | -0.004100 |
| 1 5 5 7 | 27 20 1 1 | 141 138 | (-) 27267 | 0.003142 |
| 2 5 6 7 | 13 8 1 1 | 181 126 | (-) 24931 | 0.005520 |
| 3 5 7 7 | 9 8 1 1 | 192 126 | (+) 24942 | -0.004244 |
| 3 5 7 7 | 9 8 1 1 | 192 126 | (-) 24942 | -0.004891 |
| 3 5 7 7 | 7 18 1 1 | 190 136 | (-) 26920 | -0.003434 |
| 3 5 7 7 | 10 19 1 1 | 193 137 | (-) 27121 | 0.004872 |
| 5 7 2 6 | 15 12 1 1 | 60 82 | (+) 40794 | -0.003565 |
| 8 7 3 6 | 2 8 1 1 | 75 78 | (-) 40225 | 0.004752 |
| 2 7 5 6 | 9 7 1 1 | 90 77 | (-) 40094 | -0.003911 |
| 4 7 7 6 | 6 8 1 1 | 144 78 | (+) 40294 | 0.009207 |
| 4 7 7 6 | 7 8 1 1 | 145 78 | (+) 40295 | -0.003183 |
| 4 7 7 6 | 8 8 1 1 | 146 78 | (+) 40296 | -0.003919 |
| 2 6 5 7 | 7 10 2 1 | 103 95 | (+) 42735 | -0.005855 |
| 7 5 1 5 | 7 12 2 2 | 22 151 | (+) 65430 | -0.004605 |
| 7 5 1 5 | 7 12 2 2 | 22 151 | (-) 65430 | 0.006917 |
| 7 5 1 5 | 9 12 2 2 | 24 151 | (-) 65432 | -0.004753 |
| 7 5 1 5 | 11 12 2 2 | 26 151 | (-) 65434 | -0.004385 |
| 7 5 1 5 | 4 13 1 2 | 4 152 | (+) 65558 | 0.009197 |
| 7 5 1 5 | 4 13 1 2 | 4 152 | (-) 65558 | -0.010941 |
| 7 5 1 5 | 5 13 1 2 | 5 152 | (+) 65559 | -0.003180 |
| 7 5 1 5 | 5 13 1 2 | 5 152 | (-) 65559 | 0.003494 |
| 7 5 1 5 | 6 13 1 2 | 6 152 | (+) 65560 | -0.003916 |
| 7 5 1 5 | 6 13 1 2 | 6 152 | (-) 65560 | 0.004291 |
| 7 5 1 5 | 10 14 3 2 | 40 153 | (-) 65740 | 0.003320 |
| 7 5 1 5 | 3 26 3 2 | 33 165 | (-) 67485 | 0.003882 |
| 7 5 1 5 | 4 26 3 2 | 34 165 | (-) 67486 | 0.003986 |
| 7 5 1 5 | 7 26 3 2 | 37 165 | (-) 67489 | 0.003618 |
| 8 5 2 5 | 4 12 1 2 | 49 151 | (-) 65457 | 0.004368 |
| 8 5 2 5 | 5 12 1 2 | 50 151 | (-) 65458 | 0.003337 |
| 8 5 2 5 | 6 12 1 2 | 51 151 | (+) 65459 | -0.004092 |
| 8 5 2 5 | 6 12 1 2 | 51 151 | (-) 65459 | -0.003839 |
| 5 5 3 5 | 11 12 1 2 | 64 151 | (-) 65472 | 0.004202 |
| 5 5 3 5 | 12 12 1 2 | 65 151 | (-) 65473 | 0.003398 |
| 5 5 3 5 | 13 12 1 2 | 66 151 | (-) 65474 | -0.003683 |
| 5 5 3 5 | 2 14 1 2 | 55 153 | (+) 65755 | -0.003561 |
| 5 5 3 5 | 2 14 1 2 | 55 153 | (-) 65755 | 0.003677 |
| 5 5 3 5 | 8 26 1 2 | 61 165 | (-) 67513 | 0.011001 |
| 5 5 3 5 | 9 26 1 2 | 62 165 | (-) 67514 | -0.003499 |
| 5 5 3 5 | 10 26 1 2 | 63 165 | (-) 67515 | -0.004272 |
| 5 5 3 5 | 23 26 1 2 | 76 165 | (-) 67528 | 0.014911 |
| 5 5 3 5 | 24 26 1 2 | 77 165 | (-) 67529 | -0.003947 |
| 5 5 3 5 | 25 26 1 2 | 78 165 | (-) 67530 | -0.003417 |
| 3 5 5 5 | 11 12 2 2 | 107 151 | (-) 65515 | -0.003878 |
| 3 5 5 5 | 12 12 2 2 | 108 151 | (-) 65516 | -0.003983 |
| 3 5 5 5 | 15 12 2 2 | 111 151 | (-) 65519 | -0.003614 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | 0.005131 |
| 3 5 5 5 | 13 25 1 2 | 94 164 | (+) 67400 | 0.004608 |
| 3 5 5 5 | 13 25 1 2 | 94 164 | (-) 67400 | -0.006922 |
| 3 5 5 5 | 2 25 2 2 | 98 164 | (-) 67404 | 0.004389 |
| 1 5 7 5 | 16 12 1 2 | 135 151 | (-) 65543 | -0.014947 |
| 1 5 7 5 | 17 12 1 2 | 136 151 | (-) 65544 | 0.003945 |
| 1 5 7 5 | 18 12 1 2 | 137 151 | (-) 65545 | 0.003390 |
| 1 5 7 5 | 2 25 1 2 | 121 164 | (-) 67427 | -0.003951 |
| 1 5 7 5 | 3 25 1 2 | 122 164 | (-) 67428 | -0.003332 |
| 1 5 7 5 | 4 25 1 2 | 123 164 | (-) 67429 | 0.003651 |
| 1 5 7 5 | 17 25 1 2 | 136 164 | (-) 67442 | -0.004626 |
| 1 5 7 5 | 18 25 1 2 | 137 164 | (-) 67443 | -0.003409 |
| 1 5 7 5 | 19 25 1 2 | 138 164 | (-) 67444 | 0.003878 |
| 7 6 1 6 | 9 5 2 1 | 24 172 | (-) 68498 | -0.003665 |
| 7 6 1 6 | 9 5 3 1 | 39 172 | (-) 68513 | -0.003339 |
| 6 1 3 2 | 3 13 1 1 | 42 58 | (+) 78012 | 0.004250 |
| 8 6 1 5 | 5 11 1 2 | 5 106 | (-) 82775 | -0.003118 |
| 7 6 2 5 | 7 9 1 2 | 31 104 | (-) 82601 | -0.005540 |
| 7 6 2 5 | 7 13 1 2 | 31 108 | (-) 83001 | 0.003517 |
| 6 6 3 5 | 9 12 1 1 | 48 92 | (-) 81418 | -0.003573 |
| 6 6 3 5 | 12 12 1 2 | 51 107 | (+) 82921 | -0.004237 |
| 4 6 5 5 | 2 12 2 1 | 64 92 | (+) 81434 | -0.004249 |
| 4 6 5 5 | 4 12 2 1 | 66 92 | (-) 81436 | 0.004108 |
| 4 6 5 5 | 5 12 2 1 | 67 92 | (+) 81437 | -0.004291 |
| 4 6 5 5 | 5 9 1 2 | 59 104 | (-) 82629 | -0.003645 |
| 2 6 7 5 | 13 11 1 1 | 98 91 | (+) 81368 | 0.003395 |
| 2 6 7 5 | 15 11 1 1 | 100 91 | (+) 81370 | 0.005161 |
| 2 6 7 5 | 15 11 1 1 | 100 91 | (-) 81370 | -0.004336 |
| 2 6 7 5 | 6 12 1 1 | 91 92 | (-) 81461 | 0.003945 |
| 2 6 7 5 | 12 13 1 2 | 97 108 | (+) 83067 | 0.005075 |
| 2 6 7 5 | 12 13 1 2 | 97 108 | (-) 83067 | -0.003173 |
| 8 5 1 6 | 5 16 3 1 | 21 126 | (-) 84791 | 0.009401 |
| 8 5 1 6 | 6 16 3 1 | 22 126 | (-) 84792 | 0.006843 |
| 8 5 1 6 | 8 16 3 1 | 24 126 | (-) 84794 | 0.004637 |
| 8 5 1 6 | 5 20 3 1 | 21 130 | (-) 85191 | 0.003530 |
| 4 5 5 6 | 8 17 2 1 | 70 127 | (-) 84940 | 0.003170 |
| 4 5 5 6 | 8 20 1 1 | 62 130 | (-) 85232 | -0.003142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.199434
Printed all double excitations greater than 0.003008
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 82232
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 71
Start vector guessed from diagonal
... selected element no. 86
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 0.2085721983 5.6755382243
2 0.2140894817 5.8256711423
3 1.1569171588 31.4813173076
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -194.603569653109986
@@ 8 2 -194.598052369725707
@@ 8 3 -193.655224692624557
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8235 %
Double Excitation Contribution : 3.1765 %
||T1||/||T2|| : 5.5210
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 | 86 | | 0.694440 |
| 3 6 | 1 1 | 71 | | 0.694436 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | 0.064942 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | 0.061126 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | 0.061127 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | 0.064942 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.196798
Printed all double excitations greater than 0.035645
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0050 %
Double Excitation Contribution : 2.9950 %
||T1||/||T2|| : 5.6911
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 | 86 | | 0.695046 |
| 3 6 | 1 1 | 71 | | -0.695010 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.065221 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | -0.057540 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | 0.057544 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | 0.065224 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.196982
Printed all double excitations greater than 0.034612
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.4813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0859 %
Double Excitation Contribution : 99.9141 %
||T1||/||T2|| : 0.0293
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 | 88 | | 0.017126 |
| 3 6 | 1 1 | 71 | | -0.017105 |
| 3 6 | 2 1 | 72 | | -0.013017 |
| 3 6 | 3 1 | 73 | | 0.009532 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 119 112 | 36125 | 0.999544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.005862
Printed all double excitations greater than 0.199914
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 164364
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 71
Start vector guessed from diagonal
... selected element no. 86
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 0.1987278948 5.4076610976
2 0.2152523484 5.8573143554
3 1.1567432044 31.4765837680
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -194.613413956679068
@@ 8 2 -194.596889503002330
@@ 8 3 -193.655398647011197
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4077 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0469 %
Double Excitation Contribution (+/-): 0.2658 % / 0.6873 %
||T1||/||T2|| : 10.1942
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 | 86 | | 0.701805 |
| 3 6 | 1 1 | 71 | | 0.701805 |
+-----------------------------------------------------------------------------+
| 5 6 1 7 | 28 1 2 1 | 56 86 | (+) 16886 | -0.021758 |
| 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | -0.030553 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (+) 76405 | 0.021758 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | -0.028626 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | -0.028626 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | -0.030553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.199045
Printed all double excitations greater than 0.019525
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9517 %
Double Excitation Contribution (+/-): 0.2854 % / 0.7629 %
||T1||/||T2|| : 9.7156
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 | 86 | | 0.702021 |
| 3 6 | 1 1 | 71 | | -0.702021 |
+-----------------------------------------------------------------------------+
| 5 6 1 7 | 28 1 2 1 | 56 86 | (+) 16886 | -0.022242 |
| 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.031039 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (+) 76405 | -0.022242 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.031041 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | -0.031041 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | -0.031039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.198949
Printed all double excitations greater than 0.020477
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.4766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1966 %
Double Excitation Contribution (+/-): 53.9099 % / 45.8935 %
||T1||/||T2|| : 0.0444
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 | 86 | | -0.011785 |
| 2 7 | 3 1 | 88 | | 0.028174 |
| 3 6 | 1 1 | 71 | | 0.011785 |
| 3 6 | 3 1 | 73 | | -0.028174 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 119 112 | (+) 36125 | 0.734229 |
| 1 8 6 6 | 8 2 1 1 | 119 112 | (-) 36125 | 0.479020 |
| 3 5 5 6 | 15 10 2 1 | 111 120 | (-) 58601 | -0.479020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9999
Printed all single excitations greater than 0.008868
Printed all double excitations greater than 0.199803
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 197
Number of t2 amplitudes : 92228
Total number of amplitudes in ccsd : 92425
Iter. 1: Coupled cluster RSTAR energy : -194.8121418514405434
Iter. 1: Coupled cluster CCSD energy : -194.8008614631149271
Iter. 2: Coupled cluster CCSD energy : -194.8060071534823408
Iter. 3: Coupled cluster CCSD energy : -194.8070509321967165
Iter. 4: Coupled cluster CCSD energy : -194.8069562958347092
Iter. 5: Coupled cluster CCSD energy : -194.8069485608397144
Iter. 6: Coupled cluster CCSD energy : -194.8069494177468641
Iter. 7: Coupled cluster CCSD energy : -194.8069488897111228
Iter. 8: Coupled cluster CCSD energy : -194.8069487353618854
Iter. 9: Coupled cluster CCSD energy : -194.8069487214063997
Iter. 10: Coupled cluster CCSD energy : -194.8069487118757763
CCSD energy converged to within 0.10D-07 is -194.806948711876
Final 2-norm of the CC vector function: 3.10461809D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -194.1846081588
Total RSTAR energy: -194.8121418514
Total CCSD energy: -194.8069487119
+--------------------------------------------+
! 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: 92425
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 0.5515539467 15.0085463552
2 0.6897522085 18.7691123552
3 0.6975997140 18.9826538437
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -194.255394765210582
@@ 1 2 -194.117196503375652
@@ 1 3 -194.109348997828761
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1782 %
Double Excitation Contribution : 2.8218 %
||T1||/||T2|| : 5.8684
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 | 168 | | -0.695643 |
| 7 7 | 1 1 | 183 | | 0.695643 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | -0.063611 |
| 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | 0.063611 |
| 2 2 6 6 | 1 1 1 1 | 169 169 | 60380 | -0.056481 |
| 3 3 7 7 | 1 1 1 1 | 184 184 | 63035 | 0.056481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.197158
Printed all double excitations greater than 0.033596
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.7113 %
Double Excitation Contribution : 19.2887 %
||T1||/||T2|| : 2.0456
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 | 168 | | 0.626243 |
| 7 7 | 1 1 | 183 | | 0.626243 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 169 169 | 60380 | 0.187061 |
| 3 2 7 6 | 1 1 1 1 | 184 169 | 63020 | 0.090452 |
| 3 3 7 7 | 1 1 1 1 | 184 184 | 63035 | 0.187061 |
| 1 1 6 6 | 1 1 1 1 | 112 112 | 72044 | -0.112349 |
| 1 1 7 7 | 1 1 1 1 | 120 120 | 83707 | -0.112349 |
| 2 3 7 6 | 1 1 1 1 | 86 71 | 90904 | 0.201009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.179679
Printed all double excitations greater than 0.087838
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5259 %
Double Excitation Contribution : 99.4741 %
||T1||/||T2|| : 0.0727
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 | 168 | | -0.051202 |
| 7 7 | 1 1 | 183 | | 0.051201 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 169 169 | 60380 | 0.351283 |
| 3 3 7 7 | 1 1 1 1 | 184 184 | 63035 | -0.351283 |
| 1 1 6 6 | 1 1 1 1 | 112 112 | 72044 | -0.474645 |
| 1 1 6 6 | 2 1 1 1 | 113 112 | 72156 | -0.258318 |
| 1 1 7 7 | 1 1 1 1 | 120 120 | 83707 | 0.474645 |
| 1 1 7 7 | 2 1 1 1 | 121 120 | 83827 | 0.258318 |
| 3 3 6 6 | 1 1 1 1 | 71 71 | 89734 | 0.217632 |
| 2 2 7 7 | 1 1 1 1 | 86 86 | 90919 | -0.217632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.014504
Printed all double excitations greater than 0.199473
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 184653
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 0.5075242177 13.8104364835
2 0.5306000924 14.4383629761
3 0.7293583586 19.8468505214
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -194.299424494183512
@@ 1 2 -194.276348619475556
@@ 1 3 -194.077590353319607
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3421 %
Double Excitation Contribution (+/-): 0.4106 % / 0.2473 %
||T1||/||T2|| : 12.2877
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 | 168 | | 0.699751 |
| 7 7 | 1 1 | 183 | | 0.699751 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | 0.042258 |
| 3 2 7 6 | 1 1 1 1 | 184 169 | (+) 63020 | 0.030010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.199341
Printed all double excitations greater than 0.016223
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1334 %
Double Excitation Contribution (+/-): 0.1371 % / 0.7295 %
||T1||/||T2|| : 10.6954
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 | 168 | | -0.701708 |
| 7 7 | 1 1 | 183 | | 0.701708 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | -0.050072 |
| 3 2 7 6 | 1 1 1 1 | 184 169 | (-) 63020 | -0.040057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.199131
Printed all double excitations greater than 0.018618
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1597 %
Double Excitation Contribution (+/-): 0.0106 % / 99.8297 %
||T1||/||T2|| : 0.0400
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 | 168 | | -0.027612 |
| 7 7 | 1 1 | 183 | | 0.027612 |
+-----------------------------------------------------------------------------+
| 2 3 7 6 | 1 1 1 1 | 86 71 | (-) 90904 | 0.970847 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.007993
Printed all double excitations greater than 0.199840
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
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 0.2292751536 6.2388942933
2 0.7245285476 19.7154246787
3 0.8221906039 22.3729444178
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -194.577673558316320
@@ 2 2 -194.082420164316886
@@ 2 3 -193.984758107931100
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1925 %
Double Excitation Contribution : 3.8075 %
||T1||/||T2|| : 5.0264
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 | 111 | | 0.977763 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | 0.115295 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | 0.085372 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.196156
Printed all double excitations greater than 0.039025
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0174 %
Double Excitation Contribution : 99.9826 %
||T1||/||T2|| : 0.0132
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.005682 |
| 5 6 | 1 1 | 111 | | -0.009369 |
| 5 6 | 2 1 | 112 | | 0.006205 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | -0.290401 |
| 1 1 6 5 | 5 11 1 2 | 116 152 | 65524 | 0.429048 |
| 6 3 3 5 | 1 8 1 2 | 40 104 | 82610 | -0.783799 |
| 6 3 3 5 | 2 8 1 2 | 41 104 | 82611 | -0.201038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.002635
Printed all double excitations greater than 0.199983
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.3782 %
Double Excitation Contribution : 83.6218 %
||T1||/||T2|| : 0.4426
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 | 112 | | 0.401029 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | 0.695334 |
| 1 1 6 5 | 5 11 1 2 | 116 152 | 65524 | 0.439816 |
| 6 3 3 5 | 1 8 1 2 | 40 104 | 82610 | 0.282845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.080940
Printed all double excitations greater than 0.182890
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
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 0.2148732757 5.8469992618
2 0.6809645158 18.5299870728
3 0.7222200039 19.6526060091
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -194.592075436164350
@@ 2 2 -194.125984196075933
@@ 2 3 -194.084728708016655
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9209 %
Double Excitation Contribution (+/-): 0.2704 % / 0.8086 %
||T1||/||T2|| : 9.5746
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 | 111 | | 0.989013 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | -0.048760 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (+) 21853 | 0.033364 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | -0.044285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.198918
Printed all double excitations greater than 0.020776
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5300 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0127 %
Double Excitation Contribution (+/-): 49.5088 % / 50.4785 %
||T1||/||T2|| : 0.0113
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.006271 |
| 2 1 | 1 3 | 31 | | -0.003983 |
| 5 6 | 1 1 | 111 | | -0.003671 |
| 5 6 | 2 1 | 112 | | 0.007267 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 5 11 2 2 | 101 152 | (-) 65509 | 0.509898 |
| 1 1 6 5 | 5 11 1 2 | 116 152 | (+) 65524 | 0.664220 |
| 1 1 6 5 | 5 11 1 2 | 116 152 | (-) 65524 | 0.226939 |
| 6 3 3 5 | 1 8 1 2 | 40 104 | (-) 82610 | -0.362561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9404
Printed all single excitations greater than 0.002256
Printed all double excitations greater than 0.199987
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1203 %
Double Excitation Contribution (+/-): 48.8737 % / 50.0060 %
||T1||/||T2|| : 0.1064
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 | 111 | | -0.036665 |
| 5 6 | 2 1 | 112 | | 0.097508 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 5 11 2 2 | 101 152 | (-) 65509 | -0.538541 |
| 1 1 6 5 | 5 11 1 2 | 116 152 | (+) 65524 | 0.659491 |
| 6 3 3 5 | 1 8 1 2 | 40 104 | (-) 82610 | 0.350152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9265
Printed all single excitations greater than 0.021169
Printed all double excitations greater than 0.198877
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
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 0.2292751537 6.2388942975
2 0.7245285475 19.7154246764
3 0.8221906039 22.3729444174
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -194.577673558160882
@@ 3 2 -194.082420164402237
@@ 3 3 -193.984758107943208
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1925 %
Double Excitation Contribution : 3.8075 %
||T1||/||T2|| : 5.0264
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 | 119 | | 0.977763 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | 0.085372 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | 0.115295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.196156
Printed all double excitations greater than 0.039025
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0174 %
Double Excitation Contribution : 99.9826 %
||T1||/||T2|| : 0.0132
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.005682 |
| 5 7 | 1 1 | 119 | | -0.009369 |
| 5 7 | 2 1 | 120 | | 0.006205 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 26 22 1 2 | 79 163 | 67093 | 0.429047 |
| 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | -0.290400 |
| 8 1 1 6 | 6 15 3 1 | 22 126 | 84792 | -0.783801 |
| 8 1 1 6 | 7 15 3 1 | 23 126 | 84793 | -0.201038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.002635
Printed all double excitations greater than 0.199983
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.3782 %
Double Excitation Contribution : 83.6218 %
||T1||/||T2|| : 0.4426
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 | 120 | | 0.401029 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 26 22 1 2 | 79 163 | 67093 | 0.439815 |
| 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | 0.695335 |
| 8 1 1 6 | 6 15 3 1 | 22 126 | 84792 | 0.282843 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.080940
Printed all double excitations greater than 0.182890
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
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 0.2148732820 5.8469994331
2 0.6809645111 18.5299869453
3 0.7222200012 19.6526059367
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -194.592075429872040
@@ 3 2 -194.125984200762218
@@ 3 3 -194.084728710677240
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9209 %
Double Excitation Contribution (+/-): 0.2704 % / 0.8086 %
||T1||/||T2|| : 9.5746
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 | 119 | | 0.989013 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | -0.044285 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | -0.048760 |
| 4 5 1 6 | 5 16 3 1 | 21 126 | (+) 41283 | -0.033364 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.198918
Printed all double excitations greater than 0.020776
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5300 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0127 %
Double Excitation Contribution (+/-): 49.5088 % / 50.4785 %
||T1||/||T2|| : 0.0113
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.006266 |
| 3 1 | 1 3 | 31 | | -0.003984 |
| 5 7 | 1 1 | 119 | | -0.003667 |
| 5 7 | 2 1 | 120 | | 0.007266 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 26 22 1 2 | 79 163 | (-) 67093 | 0.227178 |
| 3 1 5 5 | 13 22 1 2 | 94 163 | (-) 67108 | 0.509661 |
| 8 1 1 6 | 6 15 3 1 | 22 126 | (+) 84792 | -0.664222 |
| 8 1 1 6 | 6 15 3 1 | 22 126 | (-) 84792 | -0.362801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9404
Printed all single excitations greater than 0.002255
Printed all double excitations greater than 0.199987
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1203 %
Double Excitation Contribution (+/-): 48.8737 % / 50.0060 %
||T1||/||T2|| : 0.1064
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 | 119 | | -0.036665 |
| 5 7 | 2 1 | 120 | | 0.097508 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 13 22 1 2 | 94 163 | (-) 67108 | -0.538383 |
| 8 1 1 6 | 6 15 3 1 | 22 126 | (+) 84792 | -0.659491 |
| 8 1 1 6 | 6 15 3 1 | 22 126 | (-) 84792 | 0.350310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9265
Printed all single excitations greater than 0.021169
Printed all double excitations greater than 0.198877
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 82232
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 0.5491385096 14.9428189704
2 0.5515539468 15.0085463592
3 0.6975997172 18.9826539290
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -194.257810202231923
@@ 4 2 -194.255394765065461
@@ 4 3 -194.109348994694216
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5793 %
Double Excitation Contribution : 3.4207 %
||T1||/||T2|| : 5.3135
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | 0.693170 |
| 7 6 | 1 1 | 71 | | -0.693170 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | -0.057206 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | -0.057206 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | 0.057206 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | 0.057206 |
| 7 1 2 5 | 5 27 1 1 | 29 141 | 76361 | -0.046697 |
| 6 1 3 5 | 5 27 1 1 | 44 141 | 76376 | -0.046697 |
| 8 2 1 6 | 6 3 2 1 | 14 171 | 79346 | 0.046697 |
| 2 2 7 6 | 14 2 1 1 | 99 170 | 79331 | 0.046697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.196550
Printed all double excitations greater than 0.036990
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6627 %
Double Excitation Contribution : 4.3373 %
||T1||/||T2|| : 4.6964
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 | 86 | | 0.690197 |
| 7 6 | 1 1 | 71 | | 0.690197 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | 0.069680 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | 0.056547 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | 0.056547 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | 0.069680 |
| 7 1 2 5 | 5 27 1 1 | 29 141 | 76361 | 0.049154 |
| 6 1 3 5 | 5 27 1 1 | 44 141 | 76376 | 0.062923 |
| 8 2 1 6 | 6 3 2 1 | 14 171 | 79346 | 0.049154 |
| 2 2 7 6 | 14 2 1 1 | 99 170 | 79331 | 0.062923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.195615
Printed all double excitations greater than 0.041652
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2920 %
Double Excitation Contribution : 99.7080 %
||T1||/||T2|| : 0.0541
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 | 86 | | 0.038149 |
| 7 6 | 1 1 | 71 | | 0.038149 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 9 1 1 | 112 120 | 58502 | 0.707282 |
| 6 1 3 5 | 5 27 1 1 | 44 141 | 76376 | -0.423876 |
| 2 2 7 6 | 14 2 1 1 | 99 170 | 79331 | -0.423876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9287
Printed all single excitations greater than 0.010807
Printed all double excitations greater than 0.199708
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 164364
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 0.5305985187 14.4383201531
2 0.5473475483 14.8940844344
3 0.6610397147 17.9878056561
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -194.276350193191973
@@ 4 2 -194.259601163529851
@@ 4 3 -194.145908997127435
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1333 %
Double Excitation Contribution (+/-): 0.1371 % / 0.7296 %
||T1||/||T2|| : 10.6951
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 | 86 | | 0.701708 |
| 7 6 | 1 1 | 71 | | 0.701708 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | -0.028203 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | -0.021880 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | -0.021880 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | -0.028203 |
| 6 1 3 5 | 5 27 1 1 | 44 141 | (-) 76376 | -0.026714 |
| 2 2 7 6 | 14 2 1 1 | 99 170 | (-) 79331 | -0.026714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.199131
Printed all double excitations greater than 0.018619
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8700 %
Double Excitation Contribution (+/-): 0.1408 % / 0.9893 %
||T1||/||T2|| : 9.3538
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 | 86 | | -0.701361 |
| 7 6 | 1 1 | 71 | | 0.701361 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | -0.034587 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | 0.034587 |
| 6 1 3 5 | 5 27 1 1 | 44 141 | (-) 76376 | -0.034749 |
| 2 2 7 6 | 14 2 1 1 | 99 170 | (-) 79331 | 0.034749 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.198867
Printed all double excitations greater than 0.021260
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1249 %
Double Excitation Contribution (+/-): 0.1222 % / 98.7529 %
||T1||/||T2|| : 0.1067
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | -0.074907 |
| 7 6 | 1 1 | 71 | | 0.074907 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 9 1 1 | 112 120 | (-) 58502 | 0.719560 |
| 6 1 3 5 | 5 27 1 1 | 44 141 | (-) 76376 | 0.418867 |
| 2 2 7 6 | 14 2 1 1 | 99 170 | (-) 79331 | -0.418867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9380
Printed all single excitations greater than 0.021212
Printed all double excitations greater than 0.198872
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 91836
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 0.2112427786 5.7482084089
2 0.2370361433 6.4500815682
3 0.8370706300 22.7778505225
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -194.595705933317390
@@ 5 2 -194.569912568531038
@@ 5 3 -193.969878081925486
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7127 %
Double Excitation Contribution : 3.2873 %
||T1||/||T2|| : 5.4240
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 | 169 | | -0.693890 |
| 3 7 | 1 1 | 184 | | 0.693890 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.042351 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.084559 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | 0.042351 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.084559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.196685
Printed all double excitations greater than 0.036262
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4258 %
Double Excitation Contribution : 3.5742 %
||T1||/||T2|| : 5.1941
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 | 169 | | 0.692894 |
| 3 7 | 1 1 | 184 | | 0.692894 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | 0.058699 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | 0.082684 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | 0.058699 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.082684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.196393
Printed all double excitations greater than 0.037811
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.7779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1317 %
Double Excitation Contribution : 99.8683 %
||T1||/||T2|| : 0.0363
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 142 | | 0.030598 |
| 5 1 | 1 3 | 57 | | -0.016059 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 15 2 2 1 | 111 112 | 55323 | 0.593465 |
| 2 5 5 6 | 15 3 2 1 | 111 113 | 55469 | 0.317986 |
| 4 5 6 7 | 8 2 1 1 | 119 120 | 77815 | 0.593465 |
| 4 5 6 7 | 8 3 1 1 | 119 121 | 77961 | 0.317987 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9528
Printed all single excitations greater than 0.007257
Printed all double excitations greater than 0.199868
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 183474
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 0.1808416172 4.9209507263
2 0.2011551188 5.4737092225
3 0.7933954321 21.5893879338
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -194.626107094691662
@@ 5 2 -194.605793593113020
@@ 5 3 -194.013553279757815
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2005 %
Double Excitation Contribution (+/-): 0.2474 % / 0.5521 %
||T1||/||T2|| : 11.1390
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 | 169 | | 0.700660 |
| 3 7 | 1 1 | 184 | | 0.700660 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | (+) 33279 | 0.025143 |
| 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | -0.021684 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | -0.028789 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | -0.021684 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | -0.028789 |
| 2 7 7 6 | 1 1 1 1 | 86 71 | (+) 88724 | -0.025143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.199199
Printed all double excitations greater than 0.017883
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1216 %
Double Excitation Contribution (+/-): 0.1845 % / 0.6940 %
||T1||/||T2|| : 10.6226
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 | 169 | | -0.701883 |
| 3 7 | 1 1 | 184 | | 0.701883 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | 0.031575 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | 0.028849 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | -0.031575 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | -0.028849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.199120
Printed all double excitations greater than 0.018745
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2484 %
Double Excitation Contribution (+/-): 0.0390 % / 99.7127 %
||T1||/||T2|| : 0.0499
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 142 | | 0.041122 |
| 1 5 | 2 2 | 143 | | 0.012870 |
| 5 1 | 1 3 | 57 | | 0.022221 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 15 2 2 1 | 111 112 | (-) 55323 | -0.675797 |
| 4 5 6 7 | 8 2 1 1 | 119 120 | (-) 77815 | -0.675801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.009967
Printed all double excitations greater than 0.199751
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
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 0.2268667166 6.1733573902
2 0.3707826650 10.0895095562
3 0.8007203239 21.7887083781
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -194.580081995264266
@@ 6 2 -194.436166046858432
@@ 6 3 -194.006228387985715
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7117 %
Double Excitation Contribution : 3.2883 %
||T1||/||T2|| : 5.4232
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 | 112 | | 0.965524 |
+-----------------------------------------------------------------------------+
| 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | 0.041716 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | 0.068298 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | 0.095577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.196684
Printed all double excitations greater than 0.036267
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4882 %
Double Excitation Contribution : 3.5118 %
||T1||/||T2|| : 5.2417
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 | 113 | | 0.963618 |
+-----------------------------------------------------------------------------+
| 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | -0.037778 |
| 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | 0.101326 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | 51155 | 0.076267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.196457
Printed all double excitations greater than 0.037479
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8200 %
Double Excitation Contribution : 99.1800 %
||T1||/||T2|| : 0.0909
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 3 1 | 114 | | 0.063993 |
| 4 7 | 1 1 | 139 | | -0.064017 |
+-----------------------------------------------------------------------------+
| 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | 0.471248 |
| 6 5 2 6 | 15 26 1 1 | 99 136 | 26829 | -0.471583 |
| 7 7 2 5 | 15 9 1 2 | 39 104 | 82609 | -0.471655 |
| 7 5 2 7 | 5 8 1 1 | 29 126 | 84799 | -0.471512 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9473
Printed all single excitations greater than 0.018110
Printed all double excitations greater than 0.199178
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
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 0.2075881255 5.6487602408
2 0.3663742026 9.9695491919
3 0.7555238729 20.5588503856
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -194.599360586361854
@@ 6 2 -194.440574509264991
@@ 6 3 -194.051424838964493
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1108 %
Double Excitation Contribution (+/-): 0.2154 % / 0.6738 %
||T1||/||T2|| : 10.5574
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 | 112 | | 0.979310 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 4 13 1 2 | 4 152 | (+) 50958 | 0.026410 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | -0.035637 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | -0.041953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.199109
Printed all double excitations greater than 0.018860
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9172 %
Double Excitation Contribution (+/-): 0.2743 % / 0.8085 %
||T1||/||T2|| : 9.5579
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 | 113 | | 0.977948 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 10 14 3 2 | 40 153 | (-) 51140 | -0.046560 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | (+) 51155 | 0.030750 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | (-) 51155 | -0.039254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.198914
Printed all double excitations greater than 0.020812
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1913 %
Double Excitation Contribution (+/-): 11.2615 % / 88.5472 %
||T1||/||T2|| : 0.0438
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 | 112 | | 0.030300 |
| 1 6 | 3 1 | 114 | | 0.019011 |
| 2 5 | 1 2 | 97 | | -0.010528 |
| 4 7 | 1 1 | 139 | | 0.019011 |
+-----------------------------------------------------------------------------+
| 6 5 2 6 | 3 15 1 1 | 87 125 | (-) 24639 | 0.433042 |
| 6 5 2 6 | 15 26 1 1 | 99 136 | (-) 26829 | -0.244226 |
| 7 7 2 5 | 15 9 1 2 | 39 104 | (+) 82609 | 0.323546 |
| 7 7 2 5 | 15 9 1 2 | 39 104 | (-) 82609 | 0.744201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9526
Printed all single excitations greater than 0.008748
Printed all double excitations greater than 0.199809
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
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 0.2268667166 6.1733573892
2 0.3707826638 10.0895095234
3 0.8007203218 21.7887083205
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -194.580081995299338
@@ 7 2 -194.436166048063541
@@ 7 3 -194.006228390102365
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7117 %
Double Excitation Contribution : 3.2883 %
||T1||/||T2|| : 5.4232
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 | 120 | | 0.965524 |
+-----------------------------------------------------------------------------+
| 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | 0.041716 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | 0.068298 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | 0.095577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.196684
Printed all double excitations greater than 0.036267
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4882 %
Double Excitation Contribution : 3.5118 %
||T1||/||T2|| : 5.2417
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 | 121 | | 0.963618 |
+-----------------------------------------------------------------------------+
| 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | -0.037778 |
| 7 5 1 5 | 10 25 1 2 | 10 164 | 67316 | 0.076267 |
| 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | 0.101326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.196457
Printed all double excitations greater than 0.037479
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8200 %
Double Excitation Contribution : 99.1800 %
||T1||/||T2|| : 0.0909
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 3 1 | 122 | | 0.064005 |
| 4 6 | 1 1 | 112 | | 0.064006 |
+-----------------------------------------------------------------------------+
| 6 5 2 7 | 11 7 1 1 | 95 125 | 24647 | 0.471520 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | -0.471459 |
| 7 6 2 5 | 7 9 1 2 | 31 104 | 82601 | 0.471489 |
| 8 5 1 6 | 5 16 3 1 | 21 126 | 84791 | 0.471532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9473
Printed all single excitations greater than 0.018110
Printed all double excitations greater than 0.199178
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
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 0.2075881239 5.6487601977
2 0.3663742006 9.9695491382
3 0.7555238752 20.5588504468
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -194.599360587946450
@@ 7 2 -194.440574511236775
@@ 7 3 -194.051424836715569
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1108 %
Double Excitation Contribution (+/-): 0.2154 % / 0.6738 %
||T1||/||T2|| : 10.5574
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 | 120 | | 0.979310 |
+-----------------------------------------------------------------------------+
| 2 7 5 6 | 9 7 1 1 | 90 77 | (+) 40094 | -0.026410 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | -0.035637 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | -0.041953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.199109
Printed all double excitations greater than 0.018860
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9172 %
Double Excitation Contribution (+/-): 0.2743 % / 0.8085 %
||T1||/||T2|| : 9.5579
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 | 121 | | 0.977948 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 14 8 3 1 | 44 78 | (+) 40194 | -0.030749 |
| 7 5 1 5 | 10 25 1 2 | 10 164 | (-) 67316 | -0.039254 |
| 7 5 1 5 | 10 25 2 2 | 25 164 | (-) 67331 | -0.046560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.198914
Printed all double excitations greater than 0.020812
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1913 %
Double Excitation Contribution (+/-): 11.2615 % / 88.5471 %
||T1||/||T2|| : 0.0438
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 | 120 | | 0.030301 |
| 1 7 | 3 1 | 122 | | -0.018958 |
| 3 5 | 1 2 | 97 | | -0.010526 |
| 4 6 | 1 1 | 112 | | 0.019067 |
+-----------------------------------------------------------------------------+
| 6 5 2 7 | 11 7 1 1 | 95 125 | (+) 24647 | -0.323547 |
| 6 5 2 7 | 11 7 1 1 | 95 125 | (-) 24647 | -0.244408 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | (-) 26837 | 0.433221 |
| 8 5 1 6 | 5 16 3 1 | 21 126 | (-) 84791 | 0.744020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9526
Printed all single excitations greater than 0.008748
Printed all double excitations greater than 0.199809
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 82232
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 0.2112427646 5.7482080297
2 0.2168197133 5.8999645238
3 0.7875436382 21.4301525222
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -194.595705947255396
@@ 8 2 -194.590128998542014
@@ 8 3 -194.019405073637699
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7127 %
Double Excitation Contribution : 3.2873 %
||T1||/||T2|| : 5.4240
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 | 86 | | 0.693913 |
| 3 6 | 1 1 | 71 | | 0.693867 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | 0.069023 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | 0.057880 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | 0.057886 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | 0.069028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.196685
Printed all double excitations greater than 0.036262
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9446 %
Double Excitation Contribution : 3.0554 %
||T1||/||T2|| : 5.6329
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 | 86 | | 0.694657 |
| 3 6 | 1 1 | 71 | | -0.694634 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.069341 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | -0.054383 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | 0.054384 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | 0.069344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.196921
Printed all double excitations greater than 0.034959
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0411 %
Double Excitation Contribution : 99.9589 %
||T1||/||T2|| : 0.0203
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 | 86 | | 0.013547 |
| 2 7 | 3 1 | 88 | | 0.004261 |
| 3 6 | 1 1 | 71 | | -0.013547 |
| 3 6 | 3 1 | 73 | | -0.004264 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 119 112 | 36125 | 0.681010 |
| 3 5 5 6 | 15 10 2 1 | 111 120 | 58601 | -0.681008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.004057
Printed all double excitations greater than 0.199959
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 164364
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 0.2011551187 5.4737092217
2 0.2184052826 5.9431100575
3 0.7577979417 20.6207309448
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -194.605793593142295
@@ 8 2 -194.588543429304906
@@ 8 3 -194.049150770186230
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1216 %
Double Excitation Contribution (+/-): 0.1845 % / 0.6940 %
||T1||/||T2|| : 10.6226
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 | 86 | | 0.701883 |
| 3 6 | 1 1 | 71 | | 0.701883 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | -0.032212 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | -0.028212 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | -0.028212 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | -0.032212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.199120
Printed all double excitations greater than 0.018745
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0384 %
Double Excitation Contribution (+/-): 0.2021 % / 0.7594 %
||T1||/||T2|| : 10.1488
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 | 86 | | 0.702168 |
| 3 6 | 1 1 | 71 | | -0.702168 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.032023 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.029664 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | -0.029664 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | -0.032023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.199036
Printed all double excitations greater than 0.019612
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.6207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0563 %
Double Excitation Contribution (+/-): 97.3859 % / 2.5578 %
||T1||/||T2|| : 0.0237
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 | 86 | | 0.016478 |
| 3 6 | 1 1 | 71 | | -0.016478 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 119 112 | (+) 36125 | 0.951365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9517
Printed all single excitations greater than 0.004746
Printed all double excitations greater than 0.199944
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 197
Number of t2 amplitudes : 92228
Total number of amplitudes in ccsd : 92425
Iter. 1: Coupled cluster RSTAR energy : -194.8069487118757763
Iter. 1: Coupled cluster CC3 energy : -194.8203203015111455
Iter. 2: Coupled cluster CC3 energy : -194.8199428656172927
Iter. 3: Coupled cluster CC3 energy : -194.8201840601255981
Iter. 4: Coupled cluster CC3 energy : -194.8202591365468948
Iter. 5: Coupled cluster CC3 energy : -194.8202292535581535
Iter. 6: Coupled cluster CC3 energy : -194.8202310171826639
Iter. 7: Coupled cluster CC3 energy : -194.8202314779825315
Iter. 8: Coupled cluster CC3 energy : -194.8202312420243913
Iter. 9: Coupled cluster CC3 energy : -194.8202312860998973
Iter. 10: Coupled cluster CC3 energy : -194.8202312723540217
Iter. 11: Coupled cluster CC3 energy : -194.8202312774967027
CC3 energy converged to within 0.10D-07 is -194.820231277497
Final 2-norm of the CC vector function: 9.67119555D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -194.1846081588
Total RSTAR energy: -194.8069487119
Total CC3 energy: -194.8202312775
+--------------------------------------------+
! 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: 92425
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.697600
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4683820955 12.7453251570
2 0.4761605784 12.9569884439
3 0.5164531518 14.0534051413
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -194.351849182024466
@@ 1 2 -194.344070699116969
@@ 1 3 -194.303778125652713
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0050 %
Double Excitation Contribution : 97.9950 %
||T1||/||T2|| : 0.1430
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 | 168 | | 0.099568 |
| 7 7 | 1 1 | 183 | | -0.099568 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 169 169 | 60380 | 0.355382 |
| 3 3 7 7 | 1 1 1 1 | 184 184 | 63035 | -0.355382 |
| 1 1 6 6 | 1 1 1 1 | 112 112 | 72044 | -0.478721 |
| 1 1 6 6 | 2 1 1 1 | 113 112 | 72156 | -0.234316 |
| 1 1 7 7 | 1 1 1 1 | 120 120 | 83707 | 0.478721 |
| 1 1 7 7 | 2 1 1 1 | 121 120 | 83827 | 0.234316 |
| 3 3 6 6 | 1 1 1 1 | 71 71 | 89734 | 0.232436 |
| 2 2 7 7 | 1 1 1 1 | 86 86 | 90919 | -0.232436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.028320
Printed all double excitations greater than 0.197985
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0048 %
Double Excitation Contribution : 99.9952 %
||T1||/||T2|| : 0.0069
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | -0.002730 |
| 2 2 | 1 1 | 82 | | 0.003120 |
| 3 3 | 1 1 | 97 | | 0.003120 |
| 6 6 | 1 1 | 168 | | -0.002365 |
| 7 7 | 1 1 | 183 | | -0.002365 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 169 169 | 60380 | -0.335269 |
| 3 3 7 7 | 1 1 1 1 | 184 184 | 63035 | -0.335269 |
| 2 3 7 6 | 1 1 1 1 | 86 71 | 90904 | -0.776964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9102
Printed all single excitations greater than 0.002000
Printed all double excitations greater than 0.199995
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9460 %
Double Excitation Contribution : 99.0540 %
||T1||/||T2|| : 0.0977
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | -0.022391 |
| 6 6 | 1 1 | 168 | | -0.066317 |
| 7 7 | 1 1 | 183 | | -0.066317 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 169 169 | 60380 | -0.264850 |
| 3 2 7 6 | 1 1 1 1 | 184 169 | 63020 | -0.322688 |
| 3 3 7 7 | 1 1 1 1 | 184 184 | 63035 | -0.264850 |
| 1 1 6 6 | 1 1 1 1 | 112 112 | 72044 | 0.457055 |
| 1 1 6 6 | 2 1 1 1 | 113 112 | 72156 | 0.215506 |
| 1 1 7 7 | 1 1 1 1 | 120 120 | 83707 | 0.457055 |
| 1 1 7 7 | 2 1 1 1 | 121 120 | 83827 | 0.215506 |
| 3 3 6 6 | 1 1 1 1 | 71 71 | 89734 | -0.237640 |
| 2 3 7 6 | 1 1 1 1 | 86 71 | 90904 | 0.268268 |
| 2 2 7 7 | 1 1 1 1 | 86 86 | 90919 | -0.237640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.019452
Printed all double excitations greater than 0.199052
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.516453
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.481341 13.097953
2 0.490224 13.339669
3 0.530254 14.428953
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.530254
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.480426 13.073048
2 0.489241 13.312929
3 0.529282 14.402485
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.529282
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.480490 13.074792
2 0.489307 13.314715
3 0.529346 14.404233
Converged root to diff. -0.000064 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -194.290885437369212
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.6506 %
Double Excitation Contribution : 97.3494 %
||T1||/||T2|| : 0.1650
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 | 168 | | 0.114543 |
| 7 7 | 1 1 | 183 | | -0.114543 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 169 169 | 60380 | 0.355384 |
| 3 3 7 7 | 1 1 1 1 | 184 184 | 63035 | -0.355384 |
| 1 1 6 6 | 1 1 1 1 | 112 112 | 72044 | -0.474922 |
| 1 1 6 6 | 2 1 1 1 | 113 112 | 72156 | -0.236696 |
| 1 1 7 7 | 1 1 1 1 | 120 120 | 83707 | 0.474922 |
| 1 1 7 7 | 2 1 1 1 | 121 120 | 83827 | 0.236696 |
| 3 3 6 6 | 1 1 1 1 | 71 71 | 89734 | 0.229916 |
| 2 2 7 7 | 1 1 1 1 | 86 86 | 90919 | -0.229916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.032562
Printed all double excitations greater than 0.197332
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0134 %
Double Excitation Contribution : 99.9866 %
||T1||/||T2|| : 0.0116
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | -0.003561 |
| 2 2 | 1 1 | 82 | | 0.003026 |
| 3 3 | 1 1 | 97 | | 0.003026 |
| 6 6 | 1 1 | 168 | | -0.006720 |
| 7 7 | 1 1 | 183 | | -0.006720 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 169 169 | 60380 | -0.347657 |
| 3 3 7 7 | 1 1 1 1 | 184 184 | 63035 | -0.347657 |
| 1 1 6 6 | 1 1 1 1 | 112 112 | 72044 | 0.211953 |
| 1 1 7 7 | 1 1 1 1 | 120 120 | 83707 | 0.211953 |
| 2 3 7 6 | 1 1 1 1 | 86 71 | 90904 | -0.758187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.002317
Printed all double excitations greater than 0.199987
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4042 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9958 %
Double Excitation Contribution : 99.0042 %
||T1||/||T2|| : 0.1003
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | -0.022926 |
| 6 6 | 1 1 | 168 | | -0.068058 |
| 7 7 | 1 1 | 183 | | -0.068058 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 169 169 | 60380 | -0.239335 |
| 3 2 7 6 | 1 1 1 1 | 184 169 | 63020 | -0.299630 |
| 3 3 7 7 | 1 1 1 1 | 184 184 | 63035 | -0.239335 |
| 1 1 6 6 | 1 1 1 1 | 112 112 | 72044 | 0.456772 |
| 1 1 6 6 | 2 1 1 1 | 113 112 | 72156 | 0.215293 |
| 1 1 7 7 | 1 1 1 1 | 120 120 | 83707 | 0.456772 |
| 1 1 7 7 | 2 1 1 1 | 121 120 | 83827 | 0.215293 |
| 3 3 6 6 | 1 1 1 1 | 71 71 | 89734 | -0.248317 |
| 2 3 7 6 | 1 1 1 1 | 86 71 | 90904 | 0.317594 |
| 2 2 7 7 | 1 1 1 1 | 86 86 | 90919 | -0.248317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.019958
Printed all double excitations greater than 0.199002
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= 0.489307
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.483103 13.145913
2 0.492119 13.391238
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= 0.492119
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.482925 13.141047
2 0.491926 13.385982
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= 0.491926
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.482936 13.141363
2 0.491938 13.386316
Converged root to diff. -0.000012 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -194.328293190332118
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.8368 %
Double Excitation Contribution : 97.1632 %
||T1||/||T2|| : 0.1709
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 | 168 | | 0.118512 |
| 7 7 | 1 1 | 183 | | -0.118512 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 169 169 | 60380 | 0.355332 |
| 3 3 7 7 | 1 1 1 1 | 184 184 | 63035 | -0.355332 |
| 1 1 6 6 | 1 1 1 1 | 112 112 | 72044 | -0.473952 |
| 1 1 6 6 | 2 1 1 1 | 113 112 | 72156 | -0.237129 |
| 1 1 7 7 | 1 1 1 1 | 120 120 | 83707 | 0.473952 |
| 1 1 7 7 | 2 1 1 1 | 121 120 | 83827 | 0.237129 |
| 3 3 6 6 | 1 1 1 1 | 71 71 | 89734 | 0.229361 |
| 2 2 7 7 | 1 1 1 1 | 86 86 | 90919 | -0.229361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.033686
Printed all double excitations greater than 0.197143
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0162 %
Double Excitation Contribution : 99.9838 %
||T1||/||T2|| : 0.0127
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | -0.003734 |
| 2 2 | 1 1 | 82 | | 0.003004 |
| 3 3 | 1 1 | 97 | | 0.003004 |
| 6 6 | 1 1 | 168 | | -0.007619 |
| 7 7 | 1 1 | 183 | | -0.007619 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 169 169 | 60380 | -0.349934 |
| 3 3 7 7 | 1 1 1 1 | 184 184 | 63035 | -0.349934 |
| 1 1 6 6 | 1 1 1 1 | 112 112 | 72044 | 0.214727 |
| 1 1 7 7 | 1 1 1 1 | 120 120 | 83707 | 0.214727 |
| 2 3 7 6 | 1 1 1 1 | 86 71 | 90904 | -0.754248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9519
Printed all single excitations greater than 0.002544
Printed all double excitations greater than 0.199984
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.482936
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.483515 13.157101
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.483515
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.483480 13.156162
Converged root to diff. 0.000035 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -194.336751195672065
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.8658 %
Double Excitation Contribution : 97.1342 %
||T1||/||T2|| : 0.1718
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 | 168 | | 0.119118 |
| 7 7 | 1 1 | 183 | | -0.119118 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 169 169 | 60380 | 0.355303 |
| 3 3 7 7 | 1 1 1 1 | 184 184 | 63035 | -0.355303 |
| 1 1 6 6 | 1 1 1 1 | 112 112 | 72044 | -0.473805 |
| 1 1 6 6 | 2 1 1 1 | 113 112 | 72156 | -0.237250 |
| 1 1 7 7 | 1 1 1 1 | 120 120 | 83707 | 0.473805 |
| 1 1 7 7 | 2 1 1 1 | 121 120 | 83827 | 0.237250 |
| 3 3 6 6 | 1 1 1 1 | 71 71 | 89734 | 0.229203 |
| 2 2 7 7 | 1 1 1 1 | 86 86 | 90919 | -0.229203 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.033857
Printed all double excitations greater than 0.197113
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 184653
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.729358
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4755396206 12.9400913220
2 0.4901024188 13.3363652207
3 0.5102542460 13.8847243323
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -194.344691656942302
@@ 1 2 -194.330128858678506
@@ 1 3 -194.309977031509248
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 37.6251 %
Double Excitation Contribution (+/-): 62.1931 % / 0.1818 %
||T1||/||T2|| : 0.7767
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 | 168 | | 0.430295 |
| 7 7 | 1 1 | 183 | | 0.430295 |
+-----------------------------------------------------------------------------+
| 3 2 7 6 | 1 1 1 1 | 184 169 | (+) 63020 | 0.780931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.122679
Printed all double excitations greater than 0.157956
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.0281 %
Double Excitation Contribution (+/-): 0.0478 % / 83.9241 %
||T1||/||T2|| : 0.4369
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 | 168 | | 0.281940 |
| 7 7 | 1 1 | 183 | | -0.281940 |
+-----------------------------------------------------------------------------+
| 3 2 7 6 | 1 1 1 1 | 184 169 | (-) 63020 | 0.291565 |
| 2 3 7 6 | 1 1 1 1 | 86 71 | (-) 90904 | 0.850791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.080070
Printed all double excitations greater than 0.183272
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 57.4842 %
Double Excitation Contribution (+/-): 0.1366 % / 42.3792 %
||T1||/||T2|| : 1.1628
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 | 168 | | -0.533951 |
| 7 7 | 1 1 | 183 | | 0.533951 |
+-----------------------------------------------------------------------------+
| 3 2 7 6 | 1 1 1 1 | 184 169 | (-) 63020 | -0.568948 |
| 2 3 7 6 | 1 1 1 1 | 86 71 | (-) 90904 | 0.297043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.151637
Printed all double excitations greater than 0.130408
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.510254
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.491358 13.370539
2 0.506176 13.773741
3 0.520875 14.173720
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.520875
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.490767 13.354450
2 0.505504 13.755467
3 0.520590 14.165983
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.520590
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.490783 13.354883
2 0.505518 13.755845
3 0.520598 14.166183
Converged root to diff. -0.000007 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -194.299633604199272
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 64.3297 %
Double Excitation Contribution (+/-): 35.4533 % / 0.2170 %
||T1||/||T2|| : 1.3429
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 | 168 | | 0.562854 |
| 7 7 | 1 1 | 183 | | 0.562854 |
+-----------------------------------------------------------------------------+
| 3 2 7 6 | 1 1 1 1 | 184 169 | (+) 63020 | 0.588286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.160412
Printed all double excitations greater than 0.119449
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.9839 %
Double Excitation Contribution (+/-): 0.0747 % / 66.9414 %
||T1||/||T2|| : 0.7016
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 | 168 | | 0.404556 |
| 7 7 | 1 1 | 183 | | -0.404556 |
+-----------------------------------------------------------------------------+
| 3 2 7 6 | 1 1 1 1 | 184 169 | (-) 63020 | 0.289471 |
| 2 3 7 6 | 1 1 1 1 | 86 71 | (-) 90904 | 0.748109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.114863
Printed all double excitations greater than 0.163727
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.4136 %
Double Excitation Contribution (+/-): 12.3078 % / 0.2787 %
||T1||/||T2|| : 2.6353
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 | 168 | | -0.656614 |
| 7 7 | 1 1 | 183 | | -0.656614 |
+-----------------------------------------------------------------------------+
| 3 2 7 6 | 1 1 1 1 | 184 169 | (+) 63020 | 0.339908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.186990
Printed all double excitations greater than 0.070955
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= 0.505518
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.491616 13.377555
2 0.506471 13.781785
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= 0.506471
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.491590 13.376845
2 0.506427 13.780568
Converged root to diff. 0.000045 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -194.313804703886746
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 66.2092 %
Double Excitation Contribution (+/-): 33.5712 % / 0.2195 %
||T1||/||T2|| : 1.3998
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 | 168 | | 0.571029 |
| 7 7 | 1 1 | 183 | | 0.571029 |
+-----------------------------------------------------------------------------+
| 3 2 7 6 | 1 1 1 1 | 184 169 | (+) 63020 | 0.572296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.162738
Printed all double excitations greater than 0.116260
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.8813 %
Double Excitation Contribution (+/-): 0.0777 % / 65.0410 %
||T1||/||T2|| : 0.7319
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 | 168 | | 0.416037 |
| 7 7 | 1 1 | 183 | | -0.416037 |
+-----------------------------------------------------------------------------+
| 3 2 7 6 | 1 1 1 1 | 184 169 | (-) 63020 | 0.289457 |
| 2 3 7 6 | 1 1 1 1 | 86 71 | (-) 90904 | 0.735683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.118121
Printed all double excitations greater than 0.161392
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.491590
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.492354 13.397627
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.492354
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.492334 13.397095
Converged root to diff. 0.000020 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -194.327897075142232
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 67.9043 %
Double Excitation Contribution (+/-): 31.8739 % / 0.2219 %
||T1||/||T2|| : 1.4545
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 | 168 | | 0.578303 |
| 7 7 | 1 1 | 183 | | 0.578303 |
+-----------------------------------------------------------------------------+
| 3 2 7 6 | 1 1 1 1 | 184 169 | (+) 63020 | 0.557482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.164808
Printed all double excitations greater than 0.113306
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.822191
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2288770704 6.2280618989
2 0.4557517874 12.4016369910
3 0.5862919198 15.9538146895
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -194.591354207118684
@@ 2 2 -194.364479490108295
@@ 2 3 -194.233939357672710
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7213 %
Double Excitation Contribution : 6.2787 %
||T1||/||T2|| : 3.8635
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 | 111 | | 0.964934 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | 0.150174 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | 0.118933 |
| 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | 0.061701 |
| 1 1 6 5 | 5 11 1 2 | 116 152 | 65524 | 0.053489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.193620
Printed all double excitations greater than 0.050115
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2388 %
Double Excitation Contribution : 99.7612 %
||T1||/||T2|| : 0.0489
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 | 111 | | -0.047835 |
+-----------------------------------------------------------------------------+
| 1 1 6 5 | 5 11 1 2 | 116 152 | 65524 | 0.567751 |
| 6 3 3 5 | 1 8 1 2 | 40 104 | 82610 | -0.758855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9489
Printed all single excitations greater than 0.009774
Printed all double excitations greater than 0.199761
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9265 %
Double Excitation Contribution : 99.0735 %
||T1||/||T2|| : 0.0967
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 | 111 | | -0.057319 |
| 5 6 | 2 1 | 112 | | 0.076148 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | 0.661227 |
| 1 1 6 5 | 5 11 1 2 | 116 152 | 65524 | 0.491109 |
| 6 3 3 5 | 1 8 1 2 | 40 104 | 82610 | 0.414799 |
| 7 1 2 7 | 6 7 1 1 | 30 126 | 84800 | -0.244680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.019251
Printed all double excitations greater than 0.199071
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.586292
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.228511 6.218102
2 0.478766 13.027896
3 0.605871 16.486578
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.605871
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.228540 6.218880
2 0.477062 12.981520
3 0.604413 16.446907
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.604413
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.228536 6.218777
2 0.477189 12.984984
3 0.604523 16.449896
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.604523
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.228536 6.218785
2 0.477180 12.984723
3 0.604514 16.449671
Converged root to diff. 0.000008 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -194.215716954670455
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2188 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0359 %
Double Excitation Contribution : 5.9641 %
||T1||/||T2|| : 3.9708
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 | 111 | | 0.966570 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | 0.146603 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | 0.115040 |
| 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | 0.058422 |
| 1 1 6 5 | 5 11 1 2 | 116 152 | 65524 | 0.049135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.193944
Printed all double excitations greater than 0.048843
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1724 %
Double Excitation Contribution : 99.8276 %
||T1||/||T2|| : 0.0416
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 | 111 | | -0.040270 |
| 5 6 | 2 1 | 112 | | 0.008914 |
+-----------------------------------------------------------------------------+
| 1 1 6 5 | 5 11 1 2 | 116 152 | 65524 | 0.552983 |
| 6 3 3 5 | 1 8 1 2 | 40 104 | 82610 | -0.763282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9434
Printed all single excitations greater than 0.008304
Printed all double excitations greater than 0.199828
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9732 %
Double Excitation Contribution : 99.0268 %
||T1||/||T2|| : 0.0991
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 | 111 | | -0.053207 |
| 5 6 | 2 1 | 112 | | 0.081872 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | 0.669510 |
| 1 1 6 5 | 5 11 1 2 | 116 152 | 65524 | 0.492209 |
| 6 3 3 5 | 1 8 1 2 | 40 104 | 82610 | 0.406684 |
| 7 1 2 7 | 6 7 1 1 | 30 126 | 84800 | -0.229382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.019730
Printed all double excitations greater than 0.199024
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.477180
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.228371 6.214294
2 0.487709 13.271244
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.487709
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.228385 6.214660
2 0.486886 13.248844
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.486886
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.228383 6.214609
2 0.486949 13.250569
Converged root to diff. -0.000063 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -194.333281821845105
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1709 %
Double Excitation Contribution : 5.8291 %
||T1||/||T2|| : 4.0194
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 | 111 | | 0.967271 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | 0.144977 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | 0.113304 |
| 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | 0.057041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.194083
Printed all double excitations greater than 0.048287
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2506 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1494 %
Double Excitation Contribution : 99.8506 %
||T1||/||T2|| : 0.0387
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 | 111 | | -0.037299 |
| 5 6 | 2 1 | 112 | | 0.008957 |
+-----------------------------------------------------------------------------+
| 1 1 6 5 | 5 11 1 2 | 116 152 | 65524 | 0.546310 |
| 6 3 3 5 | 1 8 1 2 | 40 104 | 82610 | -0.765107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9409
Printed all single excitations greater than 0.007730
Printed all double excitations greater than 0.199851
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.228383
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.228104 6.207029
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.228104
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.228104 6.207014
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -194.592127711181718
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4082 %
Double Excitation Contribution : 5.5918 %
||T1||/||T2|| : 4.1089
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 | 111 | | 0.968504 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | 0.142015 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | 0.110182 |
| 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | 0.054587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.194328
Printed all double excitations greater than 0.047294
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.722220
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2160994394 5.8803648722
2 0.4439399611 12.0802208483
3 0.4820515528 13.1172900132
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -194.604131838126875
@@ 2 2 -194.376291316371152
@@ 2 3 -194.338179724659994
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2049 %
Double Excitation Contribution (+/-): 0.4691 % / 1.3259 %
||T1||/||T2|| : 7.3965
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 | 111 | | 0.985287 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | -0.064644 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (+) 21853 | 0.047773 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | -0.060196 |
| 1 1 6 5 | 5 11 1 2 | 116 152 | (-) 65524 | -0.027908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.198197
Printed all double excitations greater than 0.026796
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1389 %
Double Excitation Contribution (+/-): 81.7749 % / 18.0861 %
||T1||/||T2|| : 0.0373
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 | 111 | | -0.035441 |
| 5 6 | 2 1 | 112 | | 0.010052 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 7 13 2 2 | 22 154 | (+) 65722 | 0.213420 |
| 2 1 5 5 | 5 11 2 2 | 101 152 | (-) 65509 | 0.291835 |
| 1 1 6 5 | 5 11 1 2 | 116 152 | (+) 65524 | 0.869045 |
| 6 3 3 5 | 1 8 1 2 | 40 104 | (-) 82610 | -0.215766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.007455
Printed all double excitations greater than 0.199861
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.1173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5260 %
Double Excitation Contribution (+/-): 17.7153 % / 81.7587 %
||T1||/||T2|| : 0.0727
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 | 111 | | -0.067127 |
| 5 6 | 2 1 | 112 | | 0.024902 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 5 11 2 2 | 101 152 | (-) 65509 | -0.606947 |
| 1 1 6 5 | 5 11 1 2 | 116 152 | (+) 65524 | 0.404795 |
| 1 1 6 5 | 5 11 1 2 | 116 152 | (-) 65524 | -0.314422 |
| 6 3 3 5 | 1 8 1 2 | 40 104 | (-) 82610 | 0.493502 |
| 7 1 2 7 | 6 7 1 1 | 30 126 | (-) 84800 | -0.201124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.014505
Printed all double excitations greater than 0.199473
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.482052
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.215602 5.866837
2 0.462834 12.594358
3 0.500491 13.619052
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.500491
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.215633 5.867670
2 0.461530 12.558879
3 0.499210 13.584185
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.499210
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.215626 5.867473
2 0.461622 12.561361
3 0.499299 13.586622
Converged root to diff. -0.000090 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -194.320932090891915
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2963 %
Double Excitation Contribution (+/-): 0.4409 % / 1.2628 %
||T1||/||T2|| : 7.5958
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 | 111 | | 0.985761 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | -0.062979 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (+) 21853 | 0.046031 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | -0.058519 |
| 1 1 6 5 | 5 11 1 2 | 116 152 | (-) 65524 | -0.026171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.198289
Printed all double excitations greater than 0.026105
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0996 %
Double Excitation Contribution (+/-): 78.5694 % / 21.3309 %
||T1||/||T2|| : 0.0316
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 | 111 | | -0.029367 |
| 5 6 | 2 1 | 112 | | 0.010112 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 7 13 2 2 | 22 154 | (+) 65722 | 0.214622 |
| 2 1 5 5 | 5 11 2 2 | 101 152 | (-) 65509 | 0.317449 |
| 1 1 6 5 | 5 11 1 2 | 116 152 | (+) 65524 | 0.849875 |
| 6 3 3 5 | 1 8 1 2 | 40 104 | (-) 82610 | -0.235850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.006313
Printed all double excitations greater than 0.199900
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.5866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4782 %
Double Excitation Contribution (+/-): 20.9405 % / 78.5813 %
||T1||/||T2|| : 0.0693
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 | 111 | | -0.062374 |
| 5 6 | 2 1 | 112 | | 0.027424 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 5 11 2 2 | 101 152 | (-) 65509 | -0.598959 |
| 1 1 6 5 | 5 11 1 2 | 116 152 | (+) 65524 | 0.438985 |
| 1 1 6 5 | 5 11 1 2 | 116 152 | (-) 65524 | -0.301023 |
| 6 3 3 5 | 1 8 1 2 | 40 104 | (-) 82610 | 0.484838 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9390
Printed all single excitations greater than 0.013830
Printed all double excitations greater than 0.199521
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= 0.461622
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.215558 5.865625
2 0.464254 12.632997
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= 0.464254
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.215572 5.866023
2 0.464073 12.628061
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= 0.464073
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.215571 5.865996
2 0.464085 12.628401
Converged root to diff. -0.000013 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -194.356146064577388
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3093 %
Double Excitation Contribution (+/-): 0.4369 % / 1.2538 %
||T1||/||T2|| : 7.6254
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 | 111 | | 0.985828 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | -0.062723 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (+) 21853 | 0.045765 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | -0.058246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.198302
Printed all double excitations greater than 0.026006
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0951 %
Double Excitation Contribution (+/-): 78.0870 % / 21.8179 %
||T1||/||T2|| : 0.0309
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 | 111 | | -0.028575 |
| 5 6 | 2 1 | 112 | | 0.010134 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 7 13 2 2 | 22 154 | (+) 65722 | 0.214695 |
| 2 1 5 5 | 5 11 2 2 | 101 152 | (-) 65509 | 0.321189 |
| 1 1 6 5 | 5 11 1 2 | 116 152 | (+) 65524 | 0.846978 |
| 6 3 3 5 | 1 8 1 2 | 40 104 | (-) 82610 | -0.238732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.006167
Printed all double excitations greater than 0.199905
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.215571
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.215176 5.855244
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.215176
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.215174 5.855195
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -194.605056827583866
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3808 %
Double Excitation Contribution (+/-): 0.4157 % / 1.2034 %
||T1||/||T2|| : 7.7949
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 | 111 | | 0.986198 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | -0.061326 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (+) 21853 | 0.044356 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | -0.056849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.198374
Printed all double excitations greater than 0.025449
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.822191
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2288770704 6.2280618989
2 0.4557517874 12.4016369910
3 0.5862919198 15.9538146896
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -194.591354207119451
@@ 3 2 -194.364479490106788
@@ 3 3 -194.233939357671431
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7213 %
Double Excitation Contribution : 6.2787 %
||T1||/||T2|| : 3.8635
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 | 119 | | 0.964934 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | 0.118933 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | 0.150174 |
| 5 1 3 5 | 26 22 1 2 | 79 163 | 67093 | 0.053489 |
| 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | 0.061701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.193620
Printed all double excitations greater than 0.050115
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2388 %
Double Excitation Contribution : 99.7612 %
||T1||/||T2|| : 0.0489
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 | 119 | | -0.047835 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 26 22 1 2 | 79 163 | 67093 | 0.567751 |
| 8 1 1 6 | 6 15 3 1 | 22 126 | 84792 | -0.758855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9489
Printed all single excitations greater than 0.009774
Printed all double excitations greater than 0.199761
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9265 %
Double Excitation Contribution : 99.0735 %
||T1||/||T2|| : 0.0967
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 | 119 | | -0.057319 |
| 5 7 | 2 1 | 120 | | 0.076148 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 26 22 1 2 | 79 163 | 67093 | 0.491108 |
| 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | 0.661227 |
| 7 2 2 5 | 8 8 1 2 | 32 104 | 82602 | -0.244680 |
| 8 1 1 6 | 6 15 3 1 | 22 126 | 84792 | 0.414799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.019251
Printed all double excitations greater than 0.199071
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.586292
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.228511 6.218102
2 0.478766 13.027896
3 0.605871 16.486578
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.605871
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.228540 6.218880
2 0.477062 12.981520
3 0.604413 16.446907
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.604413
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.228536 6.218777
2 0.477189 12.984984
3 0.604523 16.449896
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.604523
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.228536 6.218785
2 0.477180 12.984723
3 0.604514 16.449671
Converged root to diff. 0.000008 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -194.215716954670484
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2188 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0359 %
Double Excitation Contribution : 5.9641 %
||T1||/||T2|| : 3.9708
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 | 119 | | 0.966570 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | 0.115040 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | 0.146603 |
| 5 1 3 5 | 26 22 1 2 | 79 163 | 67093 | 0.049135 |
| 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | 0.058422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.193944
Printed all double excitations greater than 0.048843
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1724 %
Double Excitation Contribution : 99.8276 %
||T1||/||T2|| : 0.0416
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 | 119 | | -0.040270 |
| 5 7 | 2 1 | 120 | | 0.008914 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 26 22 1 2 | 79 163 | 67093 | 0.552983 |
| 8 1 1 6 | 6 15 3 1 | 22 126 | 84792 | -0.763282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9434
Printed all single excitations greater than 0.008304
Printed all double excitations greater than 0.199828
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9732 %
Double Excitation Contribution : 99.0268 %
||T1||/||T2|| : 0.0991
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 | 119 | | -0.053207 |
| 5 7 | 2 1 | 120 | | 0.081872 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 26 22 1 2 | 79 163 | 67093 | 0.492209 |
| 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | 0.669510 |
| 7 2 2 5 | 8 8 1 2 | 32 104 | 82602 | -0.229382 |
| 8 1 1 6 | 6 15 3 1 | 22 126 | 84792 | 0.406684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.019730
Printed all double excitations greater than 0.199024
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.477180
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.228371 6.214294
2 0.487709 13.271244
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.487709
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.228385 6.214660
2 0.486886 13.248844
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.486886
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.228383 6.214609
2 0.486949 13.250569
Converged root to diff. -0.000063 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -194.333281821845162
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1709 %
Double Excitation Contribution : 5.8291 %
||T1||/||T2|| : 4.0194
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 | 119 | | 0.967271 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | 0.113304 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | 0.144977 |
| 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | 0.057041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.194083
Printed all double excitations greater than 0.048287
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2506 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1494 %
Double Excitation Contribution : 99.8506 %
||T1||/||T2|| : 0.0387
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 | 119 | | -0.037299 |
| 5 7 | 2 1 | 120 | | 0.008957 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 26 22 1 2 | 79 163 | 67093 | 0.546310 |
| 8 1 1 6 | 6 15 3 1 | 22 126 | 84792 | -0.765107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9409
Printed all single excitations greater than 0.007730
Printed all double excitations greater than 0.199851
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.228383
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.228104 6.207029
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.228104
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.228104 6.207014
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -194.592127711181945
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4082 %
Double Excitation Contribution : 5.5918 %
||T1||/||T2|| : 4.1089
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 | 119 | | 0.968504 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | 0.110182 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | 0.142015 |
| 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | 0.054587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.194328
Printed all double excitations greater than 0.047294
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.722220
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2160994398 5.8803648838
2 0.4439399626 12.0802208888
3 0.4820515520 13.1172899903
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -194.604131837703790
@@ 3 2 -194.376291314882621
@@ 3 3 -194.338179725502954
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2049 %
Double Excitation Contribution (+/-): 0.4691 % / 1.3259 %
||T1||/||T2|| : 7.3965
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 | 119 | | 0.985287 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | -0.060196 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | -0.064644 |
| 4 5 1 6 | 5 16 3 1 | 21 126 | (+) 41283 | -0.047773 |
| 5 1 3 5 | 26 22 1 2 | 79 163 | (-) 67093 | -0.027905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.198197
Printed all double excitations greater than 0.026796
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1389 %
Double Excitation Contribution (+/-): 81.7749 % / 18.0861 %
||T1||/||T2|| : 0.0373
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 | 119 | | -0.035441 |
| 5 7 | 2 1 | 120 | | 0.010052 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 13 22 1 2 | 94 163 | (-) 67108 | 0.291744 |
| 8 1 1 6 | 6 15 3 1 | 22 126 | (+) 84792 | -0.869045 |
| 8 1 1 6 | 6 15 3 1 | 22 126 | (-) 84792 | -0.215855 |
| 8 1 1 6 | 7 15 3 1 | 23 126 | (+) 84793 | -0.213420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.007455
Printed all double excitations greater than 0.199861
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.1173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5260 %
Double Excitation Contribution (+/-): 17.7153 % / 81.7588 %
||T1||/||T2|| : 0.0727
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 | 119 | | -0.067127 |
| 5 7 | 2 1 | 120 | | 0.024902 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 26 22 1 2 | 79 163 | (-) 67093 | -0.314694 |
| 3 1 5 5 | 13 22 1 2 | 94 163 | (-) 67108 | -0.606674 |
| 7 2 2 5 | 8 8 1 2 | 32 104 | (-) 82602 | -0.200851 |
| 8 1 1 6 | 6 15 3 1 | 22 126 | (+) 84792 | -0.404795 |
| 8 1 1 6 | 6 15 3 1 | 22 126 | (-) 84792 | 0.493775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.014505
Printed all double excitations greater than 0.199473
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.482052
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.215602 5.866837
2 0.462834 12.594358
3 0.500491 13.619052
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.500491
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.215633 5.867670
2 0.461530 12.558879
3 0.499210 13.584185
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.499210
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.215626 5.867473
2 0.461622 12.561361
3 0.499299 13.586622
Converged root to diff. -0.000090 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -194.320932090687734
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2963 %
Double Excitation Contribution (+/-): 0.4409 % / 1.2628 %
||T1||/||T2|| : 7.5958
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 | 119 | | 0.985761 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | -0.058519 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | -0.062979 |
| 4 5 1 6 | 5 16 3 1 | 21 126 | (+) 41283 | -0.046031 |
| 5 1 3 5 | 26 22 1 2 | 79 163 | (-) 67093 | -0.026172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.198289
Printed all double excitations greater than 0.026105
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0996 %
Double Excitation Contribution (+/-): 78.5694 % / 21.3309 %
||T1||/||T2|| : 0.0316
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 | 119 | | -0.029367 |
| 5 7 | 2 1 | 120 | | 0.010112 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 13 22 1 2 | 94 163 | (-) 67108 | 0.317398 |
| 8 1 1 6 | 6 15 3 1 | 22 126 | (+) 84792 | -0.849875 |
| 8 1 1 6 | 6 15 3 1 | 22 126 | (-) 84792 | -0.235902 |
| 8 1 1 6 | 7 15 3 1 | 23 126 | (+) 84793 | -0.214621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.006313
Printed all double excitations greater than 0.199900
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.5866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4782 %
Double Excitation Contribution (+/-): 20.9405 % / 78.5813 %
||T1||/||T2|| : 0.0693
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 | 119 | | -0.062374 |
| 5 7 | 2 1 | 120 | | 0.027425 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 26 22 1 2 | 79 163 | (-) 67093 | -0.301346 |
| 3 1 5 5 | 13 22 1 2 | 94 163 | (-) 67108 | -0.598636 |
| 8 1 1 6 | 6 15 3 1 | 22 126 | (+) 84792 | -0.438985 |
| 8 1 1 6 | 6 15 3 1 | 22 126 | (-) 84792 | 0.485158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9391
Printed all single excitations greater than 0.013830
Printed all double excitations greater than 0.199521
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= 0.461622
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.215558 5.865625
2 0.464254 12.632997
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= 0.464254
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.215572 5.866023
2 0.464073 12.628061
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= 0.464073
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.215571 5.865996
2 0.464085 12.628401
Converged root to diff. -0.000013 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -194.356146064243546
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3093 %
Double Excitation Contribution (+/-): 0.4369 % / 1.2538 %
||T1||/||T2|| : 7.6254
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 | 119 | | 0.985828 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | -0.058246 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | -0.062723 |
| 4 5 1 6 | 5 16 3 1 | 21 126 | (+) 41283 | -0.045765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.198302
Printed all double excitations greater than 0.026006
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0951 %
Double Excitation Contribution (+/-): 78.0870 % / 21.8179 %
||T1||/||T2|| : 0.0309
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 | 119 | | -0.028575 |
| 5 7 | 2 1 | 120 | | 0.010134 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 13 22 1 2 | 94 163 | (-) 67108 | 0.321183 |
| 8 1 1 6 | 6 15 3 1 | 22 126 | (+) 84792 | -0.846978 |
| 8 1 1 6 | 6 15 3 1 | 22 126 | (-) 84792 | -0.238738 |
| 8 1 1 6 | 7 15 3 1 | 23 126 | (+) 84793 | -0.214695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.006167
Printed all double excitations greater than 0.199905
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.215571
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.215176 5.855244
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.215176
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.215174 5.855195
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -194.605056827308232
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3808 %
Double Excitation Contribution (+/-): 0.4157 % / 1.2034 %
||T1||/||T2|| : 7.7949
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 | 119 | | 0.986198 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | -0.056849 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | -0.061326 |
| 4 5 1 6 | 5 16 3 1 | 21 126 | (+) 41283 | -0.044356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.198374
Printed all double excitations greater than 0.025449
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 82232
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.697600
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4683820863 12.7453249066
2 0.5331781154 14.5085145518
3 0.5444043461 14.8139958268
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -194.351849191225341
@@ 4 2 -194.287053162050029
@@ 4 3 -194.275826931416333
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0950 %
Double Excitation Contribution : 98.9050 %
||T1||/||T2|| : 0.1052
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 | 86 | | -0.073581 |
| 7 6 | 1 1 | 71 | | -0.073581 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 9 1 1 | 112 120 | 58502 | 0.707570 |
| 6 1 3 5 | 5 27 1 1 | 44 141 | 76376 | -0.434408 |
| 2 2 7 6 | 14 2 1 1 | 99 170 | 79331 | -0.434408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9428
Printed all single excitations greater than 0.020928
Printed all double excitations greater than 0.198902
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 53.8743 %
Double Excitation Contribution : 46.1257 %
||T1||/||T2|| : 1.0807
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 | 86 | | 0.517462 |
| 7 6 | 1 1 | 71 | | -0.517462 |
+-----------------------------------------------------------------------------+
| 7 1 2 5 | 5 27 1 1 | 29 141 | 76361 | -0.330070 |
| 6 1 3 5 | 5 27 1 1 | 44 141 | 76376 | -0.330070 |
| 8 2 1 6 | 6 3 2 1 | 14 171 | 79346 | 0.330070 |
| 2 2 7 6 | 14 2 1 1 | 99 170 | 79331 | 0.330070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.146798
Printed all double excitations greater than 0.135832
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.5659 %
Double Excitation Contribution : 21.4341 %
||T1||/||T2|| : 1.9145
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 | 86 | | 0.625368 |
| 7 6 | 1 1 | 71 | | 0.625368 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 9 1 1 | 112 120 | 58502 | 0.279678 |
| 7 1 2 5 | 5 27 1 1 | 29 141 | 76361 | 0.214302 |
| 8 2 1 6 | 6 3 2 1 | 14 171 | 79346 | 0.214302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.177275
Printed all double excitations greater than 0.092594
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.544404
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.479479 13.047289
2 0.537724 14.632207
3 0.546165 14.861910
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.546165
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.479360 13.044055
2 0.537683 14.631091
3 0.546149 14.861459
Converged root to diff. 0.000017 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -194.274082690424507
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4154 %
Double Excitation Contribution : 98.5846 %
||T1||/||T2|| : 0.1198
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 | 86 | | -0.083696 |
| 7 6 | 1 1 | 71 | | -0.083696 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 9 1 1 | 112 120 | 58502 | 0.704291 |
| 6 1 3 5 | 5 27 1 1 | 44 141 | 76376 | -0.433761 |
| 2 2 7 6 | 14 2 1 1 | 99 170 | 79331 | -0.433761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9415
Printed all single excitations greater than 0.023794
Printed all double excitations greater than 0.198580
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 66.3466 %
Double Excitation Contribution : 33.6534 %
||T1||/||T2|| : 1.4041
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 | 86 | | 0.574314 |
| 7 6 | 1 1 | 71 | | -0.574314 |
+-----------------------------------------------------------------------------+
| 7 1 2 5 | 5 27 1 1 | 29 141 | 76361 | -0.278627 |
| 6 1 3 5 | 5 27 1 1 | 44 141 | 76376 | -0.278627 |
| 8 2 1 6 | 6 3 2 1 | 14 171 | 79346 | 0.278627 |
| 2 2 7 6 | 14 2 1 1 | 99 170 | 79331 | 0.278627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.162907
Printed all double excitations greater than 0.116023
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.1225 %
Double Excitation Contribution : 16.8775 %
||T1||/||T2|| : 2.2192
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 | 86 | | 0.643281 |
| 7 6 | 1 1 | 71 | | 0.643281 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 9 1 1 | 112 120 | 58502 | 0.262897 |
| 7 1 2 5 | 5 27 1 1 | 29 141 | 76361 | 0.176697 |
| 8 2 1 6 | 6 3 2 1 | 14 171 | 79346 | 0.176697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.182343
Printed all double excitations greater than 0.082164
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= 0.537683
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.479931 13.059581
2 0.537874 14.636299
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= 0.537874
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.479918 13.059232
2 0.537870 14.636178
Converged root to diff. 0.000004 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -194.282361602655897
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4347 %
Double Excitation Contribution : 98.5653 %
||T1||/||T2|| : 0.1206
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 | 86 | | -0.084268 |
| 7 6 | 1 1 | 71 | | -0.084268 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 9 1 1 | 112 120 | 58502 | 0.704130 |
| 6 1 3 5 | 5 27 1 1 | 44 141 | 76376 | -0.433710 |
| 2 2 7 6 | 14 2 1 1 | 99 170 | 79331 | -0.433710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9414
Printed all single excitations greater than 0.023956
Printed all double excitations greater than 0.198560
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 66.9143 %
Double Excitation Contribution : 33.0857 %
||T1||/||T2|| : 1.4221
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 | 86 | | 0.576769 |
| 7 6 | 1 1 | 71 | | -0.576769 |
+-----------------------------------------------------------------------------+
| 7 1 2 5 | 5 27 1 1 | 29 141 | 76361 | -0.276053 |
| 6 1 3 5 | 5 27 1 1 | 44 141 | 76376 | -0.276053 |
| 8 2 1 6 | 6 3 2 1 | 14 171 | 79346 | 0.276053 |
| 2 2 7 6 | 14 2 1 1 | 99 170 | 79331 | 0.276053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.163602
Printed all double excitations greater than 0.115040
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.479918
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.483705 13.162270
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.483705
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.483463 13.155698
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.483463
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.483478 13.156118
Converged root to diff. -0.000015 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -194.336752824283224
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5793 %
Double Excitation Contribution : 98.4207 %
||T1||/||T2|| : 0.1267
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 | 86 | | -0.088429 |
| 7 6 | 1 1 | 71 | | -0.088429 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 9 1 1 | 112 120 | 58502 | 0.702695 |
| 6 1 3 5 | 5 27 1 1 | 44 141 | 76376 | -0.433566 |
| 2 2 7 6 | 14 2 1 1 | 99 170 | 79331 | -0.433566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9409
Printed all single excitations greater than 0.025134
Printed all double excitations greater than 0.198414
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 164364
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.661040
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4268714463 11.6157629330
2 0.4956143499 13.4863524964
3 0.5145160849 14.0006948695
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -194.393359831217907
@@ 4 2 -194.324616927548078
@@ 4 3 -194.305715192558552
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3176 %
Double Excitation Contribution (+/-): 0.0682 % / 98.6142 %
||T1||/||T2|| : 0.1155
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 | 86 | | 0.080520 |
| 7 6 | 1 1 | 71 | | -0.080520 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 9 1 1 | 112 120 | (-) 58502 | 0.722494 |
| 6 1 3 5 | 5 27 1 1 | 44 141 | (-) 76376 | 0.430642 |
| 2 2 7 6 | 14 2 1 1 | 99 170 | (-) 79331 | -0.430642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9518
Printed all single excitations greater than 0.022957
Printed all double excitations greater than 0.198678
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.0472 %
Double Excitation Contribution (+/-): 0.0542 % / 79.8986 %
||T1||/||T2|| : 0.5007
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 | 86 | | -0.315344 |
| 7 6 | 1 1 | 71 | | -0.315344 |
+-----------------------------------------------------------------------------+
| 7 1 2 5 | 5 27 1 1 | 29 141 | (-) 76361 | -0.269218 |
| 6 1 3 5 | 5 27 1 1 | 44 141 | (-) 76376 | 0.558810 |
| 8 2 1 6 | 6 3 2 1 | 14 171 | (-) 79346 | -0.269218 |
| 2 2 7 6 | 14 2 1 1 | 99 170 | (-) 79331 | 0.558810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.089548
Printed all double excitations greater than 0.178833
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 64.3228 %
Double Excitation Contribution (+/-): 0.1387 % / 35.5386 %
||T1||/||T2|| : 1.3427
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 | 86 | | 0.564886 |
| 7 6 | 1 1 | 71 | | 0.564886 |
+-----------------------------------------------------------------------------+
| 7 1 2 5 | 5 27 1 1 | 29 141 | (-) 76361 | -0.402371 |
| 8 2 1 6 | 6 3 2 1 | 14 171 | (-) 79346 | -0.402371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.160403
Printed all double excitations greater than 0.119461
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= 0.514516
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.438028 11.919359
2 0.505907 13.766442
3 0.521554 14.192206
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= 0.521554
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.437526 11.905685
2 0.505461 13.754287
3 0.521268 14.184436
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= 0.521268
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.437546 11.906236
2 0.505478 13.754745
3 0.521276 14.184628
Converged root to diff. -0.000007 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -194.298955758342828
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5318 %
Double Excitation Contribution (+/-): 0.0716 % / 98.3966 %
||T1||/||T2|| : 0.1247
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 | 86 | | 0.086860 |
| 7 6 | 1 1 | 71 | | -0.086860 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 9 1 1 | 112 120 | (-) 58502 | 0.720917 |
| 6 1 3 5 | 5 27 1 1 | 44 141 | (-) 76376 | 0.429688 |
| 2 2 7 6 | 14 2 1 1 | 99 170 | (-) 79331 | -0.429688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.024753
Printed all double excitations greater than 0.198462
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.9420 %
Double Excitation Contribution (+/-): 0.0747 % / 66.9833 %
||T1||/||T2|| : 0.7009
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 | 86 | | -0.404299 |
| 7 6 | 1 1 | 71 | | -0.404299 |
+-----------------------------------------------------------------------------+
| 7 1 2 5 | 5 27 1 1 | 29 141 | (-) 76361 | -0.229370 |
| 6 1 3 5 | 5 27 1 1 | 44 141 | (-) 76376 | 0.518964 |
| 8 2 1 6 | 6 3 2 1 | 14 171 | (-) 79346 | -0.229370 |
| 2 2 7 6 | 14 2 1 1 | 99 170 | (-) 79331 | 0.518964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.114790
Printed all double excitations greater than 0.163778
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.2366 %
Double Excitation Contribution (+/-): 0.1377 % / 26.6258 %
||T1||/||T2|| : 1.6542
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 | 86 | | 0.602866 |
| 7 6 | 1 1 | 71 | | 0.602866 |
+-----------------------------------------------------------------------------+
| 7 1 2 5 | 5 27 1 1 | 29 141 | (-) 76361 | -0.357044 |
| 8 2 1 6 | 6 3 2 1 | 14 171 | (-) 79346 | -0.357044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.171157
Printed all double excitations greater than 0.103467
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= 0.505478
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.438668 11.936764
2 0.506475 13.781874
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= 0.506475
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.438598 11.934869
2 0.506428 13.780601
Converged root to diff. 0.000047 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -194.313803487213789
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5548 %
Double Excitation Contribution (+/-): 0.0720 % / 98.3732 %
||T1||/||T2|| : 0.1257
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 | 86 | | 0.087514 |
| 7 6 | 1 1 | 71 | | -0.087514 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 9 1 1 | 112 120 | (-) 58502 | 0.720816 |
| 6 1 3 5 | 5 27 1 1 | 44 141 | (-) 76376 | 0.429516 |
| 2 2 7 6 | 14 2 1 1 | 99 170 | (-) 79331 | -0.429516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9507
Printed all single excitations greater than 0.024938
Printed all double excitations greater than 0.198439
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.8744 %
Double Excitation Contribution (+/-): 0.0777 % / 65.0479 %
||T1||/||T2|| : 0.7318
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 | 86 | | -0.415995 |
| 7 6 | 1 1 | 71 | | -0.415995 |
+-----------------------------------------------------------------------------+
| 7 1 2 5 | 5 27 1 1 | 29 141 | (-) 76361 | -0.223144 |
| 6 1 3 5 | 5 27 1 1 | 44 141 | (-) 76376 | 0.512589 |
| 8 2 1 6 | 6 3 2 1 | 14 171 | (-) 79346 | -0.223144 |
| 2 2 7 6 | 14 2 1 1 | 99 170 | (-) 79331 | 0.512589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.118109
Printed all double excitations greater than 0.161401
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.438598
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.443257 12.061625
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.443257
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.442947 12.053194
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.442947
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.442967 12.053752
Converged root to diff. -0.000020 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -194.377264040926292
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6700 %
Double Excitation Contribution (+/-): 0.0734 % / 98.2565 %
||T1||/||T2|| : 0.1303
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 | 86 | | 0.090717 |
| 7 6 | 1 1 | 71 | | -0.090717 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 9 1 1 | 112 120 | (-) 58502 | 0.720002 |
| 6 1 3 5 | 5 27 1 1 | 44 141 | (-) 76376 | 0.429133 |
| 2 2 7 6 | 14 2 1 1 | 99 170 | (-) 79331 | -0.429133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9504
Printed all single excitations greater than 0.025846
Printed all double excitations greater than 0.198323
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 91836
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.837071
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2126667145 5.7869556768
2 0.2378563814 6.4724013798
3 0.5467007434 14.8764839761
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -194.607564563001773
@@ 5 2 -194.582374896142284
@@ 5 3 -194.273530534113178
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1704 %
Double Excitation Contribution : 4.8296 %
||T1||/||T2|| : 4.4391
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 | 169 | | -0.688312 |
| 3 7 | 1 1 | 184 | | 0.688312 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.058541 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.106795 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | 0.058541 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.106795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.195111
Printed all double excitations greater than 0.043953
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4889 %
Double Excitation Contribution : 5.5111 %
||T1||/||T2|| : 4.1407
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 | 169 | | 0.685926 |
| 3 7 | 1 1 | 184 | | 0.685926 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | 0.082733 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | 0.106999 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | 0.082733 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.106999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.194411
Printed all double excitations greater than 0.046951
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0802 %
Double Excitation Contribution : 99.9198 %
||T1||/||T2|| : 0.0283
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 | 169 | | -0.019666 |
| 3 7 | 1 1 | 184 | | 0.019666 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 15 2 2 1 | 111 112 | 55323 | 0.612887 |
| 2 5 5 6 | 15 3 2 1 | 111 113 | 55469 | 0.310104 |
| 4 5 6 7 | 8 2 1 1 | 119 120 | 77815 | -0.612887 |
| 4 5 6 7 | 8 3 1 1 | 119 121 | 77961 | -0.310104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.005665
Printed all double excitations greater than 0.199920
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.546701
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.212035 5.769765
2 0.236948 6.447678
3 0.573596 15.608348
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.573596
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.212086 5.771145
2 0.237018 6.449601
3 0.571415 15.548985
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.571415
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.212081 5.771007
2 0.237011 6.449396
3 0.571594 15.553855
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.571594
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.212081 5.771018
2 0.237012 6.449413
3 0.571579 15.553456
Converged root to diff. 0.000015 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -194.248652261115183
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3584 %
Double Excitation Contribution : 4.6416 %
||T1||/||T2|| : 4.5326
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 | 169 | | -0.688991 |
| 3 7 | 1 1 | 184 | | 0.688991 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.056371 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.104443 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | 0.056371 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.104443 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.195303
Printed all double excitations greater than 0.043089
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7555 %
Double Excitation Contribution : 5.2445 %
||T1||/||T2|| : 4.2506
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 | 169 | | 0.686887 |
| 3 7 | 1 1 | 184 | | 0.686887 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | 0.079323 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | 0.104067 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | 0.079323 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.104067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.194685
Printed all double excitations greater than 0.045802
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0595 %
Double Excitation Contribution : 99.9405 %
||T1||/||T2|| : 0.0244
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 | 169 | | -0.016856 |
| 3 7 | 1 1 | 184 | | 0.016856 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 15 2 2 1 | 111 112 | 55323 | 0.610290 |
| 2 5 5 6 | 15 3 2 1 | 111 113 | 55469 | 0.312730 |
| 4 5 6 7 | 8 2 1 1 | 119 120 | 77815 | -0.610290 |
| 4 5 6 7 | 8 3 1 1 | 119 121 | 77961 | -0.312730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.004877
Printed all double excitations greater than 0.199941
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= 0.237012
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.211558 5.756791
2 0.236308 6.430256
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= 0.236308
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.211557 5.756757
2 0.236306 6.430208
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 -194.583925463409372
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5318 %
Double Excitation Contribution : 4.4682 %
||T1||/||T2|| : 4.6239
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 | 169 | | -0.689619 |
| 3 7 | 1 1 | 184 | | 0.689619 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.054378 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.102157 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | 0.054378 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.102157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.195481
Printed all double excitations greater than 0.042276
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9932 %
Double Excitation Contribution : 5.0068 %
||T1||/||T2|| : 4.3558
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 | 169 | | 0.687744 |
| 3 7 | 1 1 | 184 | | 0.687744 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | 0.076254 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | 0.101316 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | 0.076254 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.101316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.194929
Printed all double excitations greater than 0.044752
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.211557
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.211525 5.755882
Converged root to diff. 0.000032 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -194.608706510794804
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5428 %
Double Excitation Contribution : 4.4572 %
||T1||/||T2|| : 4.6298
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 | 169 | | -0.689659 |
| 3 7 | 1 1 | 184 | | 0.689659 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.054255 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.102005 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | 0.054255 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.102005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.195492
Printed all double excitations greater than 0.042224
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 183474
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.793395
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1847313162 5.0267948197
2 0.2040479667 5.5524276181
3 0.5088430300 13.8463231927
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -194.635499961334460
@@ 5 2 -194.616183310834174
@@ 5 3 -194.311388247467789
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8238 %
Double Excitation Contribution (+/-): 0.3857 % / 0.7905 %
||T1||/||T2|| : 9.1663
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 | 169 | | 0.699317 |
| 3 7 | 1 1 | 184 | | 0.699317 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | (+) 33279 | 0.035016 |
| 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | -0.029268 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | -0.037008 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | -0.029268 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | -0.037008 |
| 2 7 7 6 | 1 1 1 1 | 86 71 | (+) 88724 | -0.035016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.198820
Printed all double excitations greater than 0.021690
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7034 %
Double Excitation Contribution (+/-): 0.2649 % / 1.0317 %
||T1||/||T2|| : 8.7250
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 | 169 | | -0.700368 |
| 3 7 | 1 1 | 184 | | 0.700368 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | (+) 33279 | -0.024325 |
| 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | 0.042641 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | 0.037270 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | -0.042641 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | -0.037270 |
| 2 7 7 6 | 1 1 1 1 | 86 71 | (+) 88724 | -0.024325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.198699
Printed all double excitations greater than 0.022774
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0767 %
Double Excitation Contribution (+/-): 0.0334 % / 99.8899 %
||T1||/||T2|| : 0.0277
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 | 169 | | -0.019350 |
| 3 7 | 1 1 | 184 | | 0.019350 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 15 2 2 1 | 111 112 | (-) 55323 | -0.689471 |
| 4 5 6 7 | 8 2 1 1 | 119 120 | (-) 77815 | 0.689471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.005540
Printed all double excitations greater than 0.199923
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.508843
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.183837 5.002472
2 0.203271 5.531285
3 0.534295 14.538911
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.534295
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.183904 5.004272
2 0.203328 5.532839
3 0.532295 14.484484
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.532295
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.183905 5.004309
2 0.203330 5.532901
3 0.532454 14.488804
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.532454
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.183906 5.004330
2 0.203331 5.532920
3 0.532441 14.488462
Converged root to diff. 0.000013 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -194.287790089276854
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8710 %
Double Excitation Contribution (+/-): 0.3669 % / 0.7621 %
||T1||/||T2|| : 9.3579
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 | 169 | | 0.699485 |
| 3 7 | 1 1 | 184 | | 0.699485 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | (+) 33279 | 0.033739 |
| 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | -0.028292 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | -0.036075 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | -0.028292 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | -0.036075 |
| 2 7 7 6 | 1 1 1 1 | 86 71 | (+) 88724 | -0.033739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.198868
Printed all double excitations greater than 0.021251
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7550 %
Double Excitation Contribution (+/-): 0.2542 % / 0.9908 %
||T1||/||T2|| : 8.9062
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 | 169 | | -0.700552 |
| 3 7 | 1 1 | 184 | | 0.700552 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | (+) 33279 | -0.023349 |
| 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | 0.041330 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | 0.036312 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | -0.041330 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | -0.036312 |
| 2 7 7 6 | 1 1 1 1 | 86 71 | (+) 88724 | -0.023349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.198751
Printed all double excitations greater than 0.022316
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0612 %
Double Excitation Contribution (+/-): 0.0366 % / 99.9021 %
||T1||/||T2|| : 0.0248
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 | 169 | | -0.017244 |
| 3 7 | 1 1 | 184 | | 0.017244 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 15 2 2 1 | 111 112 | (-) 55323 | -0.688063 |
| 4 5 6 7 | 8 2 1 1 | 119 120 | (-) 77815 | 0.688063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.004949
Printed all double excitations greater than 0.199939
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= 0.203331
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.183148 4.983723
2 0.202674 5.515049
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= 0.202674
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.183146 4.983660
2 0.202672 5.514988
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -194.617559199832954
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9137 %
Double Excitation Contribution (+/-): 0.3503 % / 0.7360 %
||T1||/||T2|| : 9.5425
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 | 169 | | 0.699638 |
| 3 7 | 1 1 | 184 | | 0.699638 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | (+) 33279 | 0.032576 |
| 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | -0.027405 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | -0.035199 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | -0.027405 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | -0.035199 |
| 2 7 7 6 | 1 1 1 1 | 86 71 | (+) 88724 | -0.032576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.198911
Printed all double excitations greater than 0.020845
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5150 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8020 %
Double Excitation Contribution (+/-): 0.2446 % / 0.9534 %
||T1||/||T2|| : 9.0814
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 | 169 | | -0.700722 |
| 3 7 | 1 1 | 184 | | 0.700722 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | (+) 33279 | -0.022466 |
| 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | 0.040112 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | 0.035406 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | -0.040112 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | -0.035406 |
| 2 7 7 6 | 1 1 1 1 | 86 71 | (+) 88724 | -0.022466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.198798
Printed all double excitations greater than 0.021891
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.183146
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.183115 4.982811
Converged root to diff. 0.000031 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -194.637116352411056
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9158 %
Double Excitation Contribution (+/-): 0.3495 % / 0.7347 %
||T1||/||T2|| : 9.5516
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 | 169 | | 0.699646 |
| 3 7 | 1 1 | 184 | | 0.699646 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | (+) 33279 | 0.032526 |
| 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | -0.027367 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | -0.035160 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | -0.027367 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | -0.035160 |
| 2 7 7 6 | 1 1 1 1 | 86 71 | (+) 88724 | -0.032526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.198913
Printed all double excitations greater than 0.020825
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.800720
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2262732536 6.1572084403
2 0.3678193981 10.0088749603
3 0.5004262174 13.6172900713
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -194.593958023890110
@@ 6 2 -194.452411879444185
@@ 6 3 -194.319805060063288
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8653 %
Double Excitation Contribution : 5.1347 %
||T1||/||T2|| : 4.2983
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 | 112 | | 0.958278 |
+-----------------------------------------------------------------------------+
| 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | 0.076860 |
| 6 5 2 6 | 15 26 1 1 | 99 136 | 26829 | 0.046137 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | 0.091125 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | 0.119276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.194798
Printed all double excitations greater than 0.045320
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2656 %
Double Excitation Contribution : 6.7344 %
||T1||/||T2|| : 3.7215
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 | 113 | | 0.950630 |
+-----------------------------------------------------------------------------+
| 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | -0.089059 |
| 6 5 2 6 | 15 26 1 1 | 99 136 | 26829 | -0.114518 |
| 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | 0.129252 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | 51155 | 0.100668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.193148
Printed all double excitations greater than 0.051901
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.1198 %
Double Excitation Contribution : 97.8802 %
||T1||/||T2|| : 0.1472
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 | 113 | | 0.141998 |
+-----------------------------------------------------------------------------+
| 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | -0.423141 |
| 6 5 2 6 | 15 26 1 1 | 99 136 | 26829 | 0.265854 |
| 7 7 2 5 | 15 9 1 2 | 39 104 | 82609 | -0.818474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.029119
Printed all double excitations greater than 0.197869
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.500426
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.225954 6.148533
2 0.368387 10.024325
3 0.532808 14.498438
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.532808
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.225984 6.149349
2 0.368353 10.023407
3 0.529803 14.416686
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.529803
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.225980 6.149229
2 0.368357 10.023514
3 0.530085 14.424337
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.530085
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.225980 6.149241
2 0.368358 10.023521
3 0.530060 14.423668
Converged root to diff. 0.000025 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -194.290171200477829
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1424 %
Double Excitation Contribution : 4.8576 %
||T1||/||T2|| : 4.4256
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 | 112 | | 0.959348 |
+-----------------------------------------------------------------------------+
| 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | 0.070570 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | 0.088277 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | 0.116868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.195082
Printed all double excitations greater than 0.044080
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0286 %
Double Excitation Contribution : 5.9714 %
||T1||/||T2|| : 3.9682
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 | 113 | | 0.953853 |
+-----------------------------------------------------------------------------+
| 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | -0.078395 |
| 6 5 2 6 | 15 26 1 1 | 99 136 | 26829 | -0.094246 |
| 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | 0.126316 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | 51155 | 0.098243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.193937
Printed all double excitations greater than 0.048873
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9779 %
Double Excitation Contribution : 99.0221 %
||T1||/||T2|| : 0.0994
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 | 113 | | 0.093548 |
+-----------------------------------------------------------------------------+
| 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | -0.473143 |
| 7 7 2 5 | 15 9 1 2 | 39 104 | 82609 | -0.811438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9440
Printed all single excitations greater than 0.019778
Printed all double excitations greater than 0.199020
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= 0.368358
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.225845 6.145555
2 0.368488 10.027078
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= 0.368488
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.225845 6.145560
2 0.368488 10.027082
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -194.451742799997987
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2659 %
Double Excitation Contribution : 4.7341 %
||T1||/||T2|| : 4.4859
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 | 112 | | 0.959830 |
+-----------------------------------------------------------------------------+
| 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | 0.067903 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | 0.086872 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | 0.115619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.195208
Printed all double excitations greater than 0.043516
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3055 %
Double Excitation Contribution : 5.6945 %
||T1||/||T2|| : 4.0695
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 | 113 | | 0.954996 |
+-----------------------------------------------------------------------------+
| 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | -0.074020 |
| 6 5 2 6 | 15 26 1 1 | 99 136 | 26829 | -0.086772 |
| 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | 0.124862 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | 51155 | 0.096951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.194222
Printed all double excitations greater than 0.047726
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.225845
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.225740 6.142705
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.225740
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.225740 6.142702
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 -194.594491140710062
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3553 %
Double Excitation Contribution : 4.6447 %
||T1||/||T2|| : 4.5310
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 | 112 | | 0.960199 |
+-----------------------------------------------------------------------------+
| 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | 0.065952 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | 0.085848 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | 0.114700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.195300
Printed all double excitations greater than 0.043103
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.755524
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2088127637 5.6820843411
2 0.3642037232 9.9104874416
3 0.4933313616 13.4242292246
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -194.611418513793240
@@ 6 2 -194.456027554336060
@@ 6 3 -194.326899915849253
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6544 %
Double Excitation Contribution (+/-): 0.3133 % / 1.0322 %
||T1||/||T2|| : 8.5626
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 | 112 | | 0.977851 |
+-----------------------------------------------------------------------------+
| 6 5 2 6 | 15 26 1 1 | 99 136 | (-) 26829 | 0.026055 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | (+) 50958 | 0.036662 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | -0.046293 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | -0.054316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.198650
Printed all double excitations greater than 0.023200
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5565 %
Double Excitation Contribution (+/-): 0.8045 % / 1.6390 %
||T1||/||T2|| : 6.3187
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 | 113 | | 0.972991 |
+-----------------------------------------------------------------------------+
| 6 5 2 6 | 3 15 1 1 | 87 125 | (-) 24639 | -0.049151 |
| 6 5 2 6 | 15 26 1 1 | 99 136 | (-) 26829 | -0.057856 |
| 6 5 1 5 | 10 14 3 2 | 40 153 | (-) 51140 | -0.059213 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | (+) 51155 | 0.040815 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | (-) 51155 | -0.051907 |
| 7 7 2 5 | 15 9 1 2 | 39 104 | (+) 82609 | 0.067337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.197541
Printed all double excitations greater than 0.031263
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3897 %
Double Excitation Contribution (+/-): 81.6861 % / 16.9242 %
||T1||/||T2|| : 0.1187
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 113 | | 0.108799 |
| 1 6 | 3 1 | 114 | | 0.028952 |
| 4 7 | 1 1 | 139 | | 0.028952 |
+-----------------------------------------------------------------------------+
| 6 5 2 6 | 3 15 1 1 | 87 125 | (-) 24639 | -0.204928 |
| 6 5 2 6 | 15 26 1 1 | 99 136 | (-) 26829 | -0.331717 |
| 7 7 2 5 | 15 9 1 2 | 39 104 | (+) 82609 | -0.889735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.023577
Printed all double excitations greater than 0.198605
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.493331
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208347 5.669403
2 0.364606 9.921438
3 0.519110 14.125714
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.519110
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208387 5.670504
2 0.364586 9.920898
3 0.516968 14.067405
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.516968
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208379 5.670284
2 0.364578 9.920679
3 0.517148 14.072311
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.517148
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208380 5.670303
2 0.364579 9.920698
3 0.517133 14.071898
Converged root to diff. 0.000015 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -194.303098511518698
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7120 %
Double Excitation Contribution (+/-): 0.3015 % / 0.9865 %
||T1||/||T2|| : 8.7544
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 | 112 | | 0.978009 |
+-----------------------------------------------------------------------------+
| 6 5 2 6 | 15 26 1 1 | 99 136 | (-) 26829 | 0.023793 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | (+) 50958 | 0.035393 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | -0.045242 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | -0.053038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.198708
Printed all double excitations greater than 0.022698
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8859 %
Double Excitation Contribution (+/-): 0.6477 % / 1.4664 %
||T1||/||T2|| : 6.8046
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 | 113 | | 0.974247 |
+-----------------------------------------------------------------------------+
| 6 5 2 6 | 3 15 1 1 | 87 125 | (-) 24639 | -0.043533 |
| 6 5 2 6 | 15 26 1 1 | 99 136 | (-) 26829 | -0.049731 |
| 6 5 1 5 | 10 14 3 2 | 40 153 | (-) 51140 | -0.058093 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | (+) 51155 | 0.040020 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | (-) 51155 | -0.050695 |
| 7 7 2 5 | 15 9 1 2 | 39 104 | (+) 82609 | 0.055520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.197875
Printed all double excitations greater than 0.029080
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7441 %
Double Excitation Contribution (+/-): 26.8604 % / 71.3955 %
||T1||/||T2|| : 0.1332
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 | 112 | | -0.087586 |
| 1 6 | 2 1 | 113 | | 0.097931 |
+-----------------------------------------------------------------------------+
| 6 5 2 6 | 3 15 1 1 | 87 125 | (-) 24639 | -0.324858 |
| 6 5 2 6 | 15 26 1 1 | 99 136 | (-) 26829 | 0.274162 |
| 7 7 2 5 | 15 9 1 2 | 39 104 | (+) 82609 | -0.508050 |
| 7 7 2 5 | 15 9 1 2 | 39 104 | (-) 82609 | -0.691537 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.026413
Printed all double excitations greater than 0.198248
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= 0.364579
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208163 5.664409
2 0.364687 9.923641
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= 0.364687
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208164 5.664419
2 0.364688 9.923652
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -194.455543765803355
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7408 %
Double Excitation Contribution (+/-): 0.2954 % / 0.9638 %
||T1||/||T2|| : 8.8551
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 | 112 | | 0.978093 |
+-----------------------------------------------------------------------------+
| 6 5 2 6 | 15 26 1 1 | 99 136 | (-) 26829 | 0.022735 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | (+) 50958 | 0.034729 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | -0.044663 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | -0.052357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.198737
Printed all double excitations greater than 0.022443
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0179 %
Double Excitation Contribution (+/-): 0.5907 % / 1.3915 %
||T1||/||T2|| : 7.0321
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 | 113 | | 0.974742 |
+-----------------------------------------------------------------------------+
| 6 5 2 6 | 3 15 1 1 | 87 125 | (-) 24639 | -0.040810 |
| 6 5 2 6 | 15 26 1 1 | 99 136 | (-) 26829 | -0.046122 |
| 6 5 1 5 | 10 14 3 2 | 40 153 | (-) 51140 | -0.057485 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | (+) 51155 | 0.039507 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | (-) 51155 | -0.050037 |
| 7 7 2 5 | 15 9 1 2 | 39 104 | (+) 82609 | 0.050760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.198008
Printed all double excitations greater than 0.028158
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.208164
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207969 5.659136
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.207969
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207969 5.659120
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 -194.612262439171076
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7652 %
Double Excitation Contribution (+/-): 0.2902 % / 0.9445 %
||T1||/||T2|| : 8.9435
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 | 112 | | 0.978181 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 4 13 1 2 | 4 152 | (+) 50958 | 0.034157 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | -0.044159 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | -0.051761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.198761
Printed all double excitations greater than 0.022224
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.800720
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2262732536 6.1572084399
2 0.3678193981 10.0088749605
3 0.5004262176 13.6172900765
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -194.593958023905543
@@ 7 2 -194.452411879435289
@@ 7 3 -194.319805059872635
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8653 %
Double Excitation Contribution : 5.1347 %
||T1||/||T2|| : 4.2983
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 | 120 | | 0.958278 |
+-----------------------------------------------------------------------------+
| 6 5 2 7 | 11 7 1 1 | 95 125 | 24647 | 0.046137 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | 0.076860 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | 0.091125 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | 0.119276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.194798
Printed all double excitations greater than 0.045320
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2656 %
Double Excitation Contribution : 6.7344 %
||T1||/||T2|| : 3.7215
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 | 121 | | 0.950630 |
+-----------------------------------------------------------------------------+
| 6 5 2 7 | 11 7 1 1 | 95 125 | 24647 | -0.114518 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | -0.089059 |
| 7 5 1 5 | 10 25 1 2 | 10 164 | 67316 | 0.100668 |
| 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | 0.129252 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.193148
Printed all double excitations greater than 0.051901
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.1198 %
Double Excitation Contribution : 97.8802 %
||T1||/||T2|| : 0.1472
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 | 121 | | 0.141998 |
+-----------------------------------------------------------------------------+
| 6 5 2 7 | 11 7 1 1 | 95 125 | 24647 | 0.265854 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | -0.423141 |
| 8 5 1 6 | 5 16 3 1 | 21 126 | 84791 | -0.818474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.029119
Printed all double excitations greater than 0.197869
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.500426
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.225954 6.148533
2 0.368387 10.024325
3 0.532808 14.498438
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.532808
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.225984 6.149349
2 0.368353 10.023407
3 0.529803 14.416686
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.529803
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.225980 6.149229
2 0.368357 10.023514
3 0.530085 14.424337
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.530085
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.225980 6.149241
2 0.368358 10.023521
3 0.530060 14.423668
Converged root to diff. 0.000025 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -194.290171200476095
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1424 %
Double Excitation Contribution : 4.8576 %
||T1||/||T2|| : 4.4256
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 | 120 | | 0.959348 |
+-----------------------------------------------------------------------------+
| 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | 0.070570 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | 0.088277 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | 0.116868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.195082
Printed all double excitations greater than 0.044080
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0286 %
Double Excitation Contribution : 5.9714 %
||T1||/||T2|| : 3.9682
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 | 121 | | 0.953853 |
+-----------------------------------------------------------------------------+
| 6 5 2 7 | 11 7 1 1 | 95 125 | 24647 | -0.094246 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | -0.078395 |
| 7 5 1 5 | 10 25 1 2 | 10 164 | 67316 | 0.098243 |
| 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | 0.126316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.193937
Printed all double excitations greater than 0.048873
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9779 %
Double Excitation Contribution : 99.0221 %
||T1||/||T2|| : 0.0994
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 | 121 | | 0.093548 |
+-----------------------------------------------------------------------------+
| 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | -0.473143 |
| 8 5 1 6 | 5 16 3 1 | 21 126 | 84791 | -0.811438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9440
Printed all single excitations greater than 0.019778
Printed all double excitations greater than 0.199020
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= 0.368358
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.225845 6.145555
2 0.368488 10.027078
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= 0.368488
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.225845 6.145560
2 0.368488 10.027082
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -194.451742799997987
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2659 %
Double Excitation Contribution : 4.7341 %
||T1||/||T2|| : 4.4859
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 | 120 | | 0.959830 |
+-----------------------------------------------------------------------------+
| 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | 0.067903 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | 0.086872 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | 0.115619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.195208
Printed all double excitations greater than 0.043516
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3055 %
Double Excitation Contribution : 5.6945 %
||T1||/||T2|| : 4.0695
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 | 121 | | 0.954996 |
+-----------------------------------------------------------------------------+
| 6 5 2 7 | 11 7 1 1 | 95 125 | 24647 | -0.086772 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | -0.074020 |
| 7 5 1 5 | 10 25 1 2 | 10 164 | 67316 | 0.096951 |
| 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | 0.124862 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.194222
Printed all double excitations greater than 0.047726
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.225845
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.225740 6.142705
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.225740
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.225740 6.142702
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 -194.594491140710147
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3553 %
Double Excitation Contribution : 4.6447 %
||T1||/||T2|| : 4.5310
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 | 120 | | 0.960199 |
+-----------------------------------------------------------------------------+
| 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | 0.065952 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | 0.085848 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | 0.114700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.195300
Printed all double excitations greater than 0.043103
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.755524
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2088127636 5.6820843389
2 0.3642037231 9.9104874398
3 0.4933313613 13.4242292141
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -194.611418513872309
@@ 7 2 -194.456027554401629
@@ 7 3 -194.326899916235249
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6544 %
Double Excitation Contribution (+/-): 0.3133 % / 1.0322 %
||T1||/||T2|| : 8.5626
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 | 120 | | 0.977851 |
+-----------------------------------------------------------------------------+
| 6 5 2 7 | 11 7 1 1 | 95 125 | (-) 24647 | 0.026055 |
| 2 7 5 6 | 9 7 1 1 | 90 77 | (+) 40094 | -0.036662 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | -0.046293 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | -0.054316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.198650
Printed all double excitations greater than 0.023200
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5565 %
Double Excitation Contribution (+/-): 0.8045 % / 1.6390 %
||T1||/||T2|| : 6.3187
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 | 121 | | 0.972991 |
+-----------------------------------------------------------------------------+
| 6 5 2 7 | 11 7 1 1 | 95 125 | (+) 24647 | -0.067337 |
| 6 5 2 7 | 11 7 1 1 | 95 125 | (-) 24647 | -0.057857 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | (-) 26837 | -0.049150 |
| 6 7 1 6 | 14 8 3 1 | 44 78 | (+) 40194 | -0.040815 |
| 7 5 1 5 | 10 25 1 2 | 10 164 | (-) 67316 | -0.051907 |
| 7 5 1 5 | 10 25 2 2 | 25 164 | (-) 67331 | -0.059213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.197541
Printed all double excitations greater than 0.031263
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3897 %
Double Excitation Contribution (+/-): 81.6861 % / 16.9242 %
||T1||/||T2|| : 0.1187
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 121 | | 0.108799 |
| 1 7 | 3 1 | 122 | | -0.028954 |
| 4 6 | 1 1 | 112 | | 0.028951 |
+-----------------------------------------------------------------------------+
| 6 5 2 7 | 11 7 1 1 | 95 125 | (+) 24647 | 0.889735 |
| 6 5 2 7 | 11 7 1 1 | 95 125 | (-) 24647 | -0.331680 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | (-) 26837 | -0.204965 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.023577
Printed all double excitations greater than 0.198605
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.493331
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208347 5.669403
2 0.364606 9.921438
3 0.519110 14.125714
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.519110
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208387 5.670505
2 0.364586 9.920898
3 0.516968 14.067405
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.516968
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208379 5.670284
2 0.364578 9.920680
3 0.517148 14.072311
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.517148
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208380 5.670303
2 0.364579 9.920698
3 0.517133 14.071899
Converged root to diff. 0.000015 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -194.303098497719162
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7120 %
Double Excitation Contribution (+/-): 0.3015 % / 0.9865 %
||T1||/||T2|| : 8.7544
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 | 120 | | 0.978009 |
+-----------------------------------------------------------------------------+
| 6 5 2 7 | 11 7 1 1 | 95 125 | (-) 24647 | 0.023793 |
| 2 7 5 6 | 9 7 1 1 | 90 77 | (+) 40094 | -0.035394 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | -0.045242 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | -0.053038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.198708
Printed all double excitations greater than 0.022698
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8859 %
Double Excitation Contribution (+/-): 0.6477 % / 1.4664 %
||T1||/||T2|| : 6.8046
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 | 121 | | 0.974247 |
+-----------------------------------------------------------------------------+
| 6 5 2 7 | 11 7 1 1 | 95 125 | (+) 24647 | -0.055520 |
| 6 5 2 7 | 11 7 1 1 | 95 125 | (-) 24647 | -0.049731 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | (-) 26837 | -0.043533 |
| 6 7 1 6 | 14 8 3 1 | 44 78 | (+) 40194 | -0.040019 |
| 7 5 1 5 | 10 25 1 2 | 10 164 | (-) 67316 | -0.050695 |
| 7 5 1 5 | 10 25 2 2 | 25 164 | (-) 67331 | -0.058093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.197875
Printed all double excitations greater than 0.029080
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7441 %
Double Excitation Contribution (+/-): 26.8619 % / 71.3940 %
||T1||/||T2|| : 0.1332
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 | 120 | | -0.087587 |
| 1 7 | 2 1 | 121 | | 0.097929 |
+-----------------------------------------------------------------------------+
| 6 5 2 7 | 11 7 1 1 | 95 125 | (+) 24647 | 0.508065 |
| 6 5 2 7 | 11 7 1 1 | 95 125 | (-) 24647 | 0.274170 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | (-) 26837 | -0.324876 |
| 8 5 1 6 | 5 16 3 1 | 21 126 | (-) 84791 | -0.691518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.026413
Printed all double excitations greater than 0.198248
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= 0.364579
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208163 5.664409
2 0.364687 9.923641
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= 0.364687
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208164 5.664419
2 0.364688 9.923652
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -194.455543768139819
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7408 %
Double Excitation Contribution (+/-): 0.2954 % / 0.9638 %
||T1||/||T2|| : 8.8551
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 | 120 | | 0.978093 |
+-----------------------------------------------------------------------------+
| 6 5 2 7 | 11 7 1 1 | 95 125 | (-) 24647 | 0.022735 |
| 2 7 5 6 | 9 7 1 1 | 90 77 | (+) 40094 | -0.034729 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | -0.044663 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | -0.052357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.198737
Printed all double excitations greater than 0.022443
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0179 %
Double Excitation Contribution (+/-): 0.5907 % / 1.3915 %
||T1||/||T2|| : 7.0321
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 | 121 | | 0.974742 |
+-----------------------------------------------------------------------------+
| 6 5 2 7 | 11 7 1 1 | 95 125 | (+) 24647 | -0.050760 |
| 6 5 2 7 | 11 7 1 1 | 95 125 | (-) 24647 | -0.046122 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | (-) 26837 | -0.040809 |
| 6 7 1 6 | 14 8 3 1 | 44 78 | (+) 40194 | -0.039507 |
| 7 5 1 5 | 10 25 1 2 | 10 164 | (-) 67316 | -0.050037 |
| 7 5 1 5 | 10 25 2 2 | 25 164 | (-) 67331 | -0.057485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.198008
Printed all double excitations greater than 0.028158
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.208164
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207969 5.659136
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.207969
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207969 5.659120
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 -194.612262439192847
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7652 %
Double Excitation Contribution (+/-): 0.2902 % / 0.9445 %
||T1||/||T2|| : 8.9435
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 | 120 | | 0.978181 |
+-----------------------------------------------------------------------------+
| 2 7 5 6 | 9 7 1 1 | 90 77 | (+) 40094 | -0.034157 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | -0.044159 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | -0.051761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.198761
Printed all double excitations greater than 0.022224
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 82232
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.787544
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2125422421 5.7835686110
2 0.2184545778 5.9444514503
3 0.4912817337 13.3684560107
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -194.607689035384510
@@ 8 2 -194.601776699648298
@@ 8 3 -194.328949543810523
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2105 %
Double Excitation Contribution : 4.7895 %
||T1||/||T2|| : 4.4586
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 | 86 | | 0.688457 |
| 3 6 | 1 1 | 71 | | 0.688457 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | 0.088633 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | 0.075756 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | 0.075756 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | 0.088633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.195152
Printed all double excitations greater than 0.043770
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5202 %
Double Excitation Contribution : 4.4798 %
||T1||/||T2|| : 4.6176
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 | 86 | | 0.689488 |
| 3 6 | 1 1 | 71 | | -0.689488 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.089615 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | -0.072605 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | 0.072605 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | 0.089615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.195469
Printed all double excitations greater than 0.042331
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2917 %
Double Excitation Contribution : 99.7083 %
||T1||/||T2|| : 0.0541
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 | 86 | | 0.037887 |
| 3 6 | 1 1 | 71 | | -0.037887 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 119 112 | 36125 | 0.692801 |
| 3 5 5 6 | 15 10 2 1 | 111 120 | 58601 | -0.692801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.010801
Printed all double excitations greater than 0.199708
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.491282
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.211937 5.767102
2 0.217818 5.927136
3 0.523764 14.252344
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.523764
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.211995 5.768690
2 0.217879 5.928787
3 0.520666 14.168034
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.520666
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.211989 5.768503
2 0.217872 5.928588
3 0.520965 14.176186
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.520965
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.211989 5.768521
2 0.217872 5.928607
3 0.520936 14.175400
Converged root to diff. 0.000029 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -194.299294890034304
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3879 %
Double Excitation Contribution : 4.6121 %
||T1||/||T2|| : 4.5477
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 | 86 | | 0.689098 |
| 3 6 | 1 1 | 71 | | 0.689098 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | 0.086421 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | 0.073683 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | 0.073683 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | 0.086421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.195333
Printed all double excitations greater than 0.042952
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9286 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6896 %
Double Excitation Contribution : 4.3104 %
||T1||/||T2|| : 4.7117
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 | 86 | | 0.690101 |
| 3 6 | 1 1 | 71 | | -0.690101 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.087360 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | -0.070426 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | 0.070425 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | 0.087360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.195642
Printed all double excitations greater than 0.041523
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1754 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2232 %
Double Excitation Contribution : 99.7768 %
||T1||/||T2|| : 0.0473
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 | 86 | | 0.033087 |
| 3 6 | 1 1 | 71 | | -0.033087 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 119 112 | 36125 | 0.691361 |
| 3 5 5 6 | 15 10 2 1 | 111 120 | 58601 | -0.691361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.009449
Printed all double excitations greater than 0.199777
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= 0.217872
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.211535 5.756155
2 0.217391 5.915508
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= 0.217391
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.211534 5.756132
2 0.217390 5.915483
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -194.602841256815992
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5403 %
Double Excitation Contribution : 4.4597 %
||T1||/||T2|| : 4.6285
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 | 86 | | 0.689650 |
| 3 6 | 1 1 | 71 | | 0.689650 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | 0.084473 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | 0.071841 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | 0.071841 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | 0.084473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.195489
Printed all double excitations greater than 0.042236
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8347 %
Double Excitation Contribution : 4.1653 %
||T1||/||T2|| : 4.7966
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 | 86 | | 0.690627 |
| 3 6 | 1 1 | 71 | | -0.690627 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.085374 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | -0.068528 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | 0.068528 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | 0.085374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.195790
Printed all double excitations greater than 0.040818
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.211534
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.211527 5.755933
Converged root to diff. 0.000007 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -194.608704627073138
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5427 %
Double Excitation Contribution : 4.4573 %
||T1||/||T2|| : 4.6298
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 | 86 | | 0.689659 |
| 3 6 | 1 1 | 71 | | 0.689659 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | 0.084447 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | 0.071817 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | 0.071817 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | 0.084447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.195492
Printed all double excitations greater than 0.042225
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 164364
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.757798
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2039355366 5.5493682394
2 0.2198607692 5.9827158639
3 0.4794148355 13.0455412847
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -194.616295740935414
@@ 8 2 -194.600370508277535
@@ 8 3 -194.340816441998214
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7114 %
Double Excitation Contribution (+/-): 0.2632 % / 1.0254 %
||T1||/||T2|| : 8.7524
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 | 86 | | 0.700396 |
| 3 6 | 1 1 | 71 | | 0.700396 |
+-----------------------------------------------------------------------------+
| 5 6 1 7 | 28 1 2 1 | 56 86 | (+) 16886 | -0.024169 |
| 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | -0.041854 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (+) 76405 | 0.024169 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | -0.037713 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | -0.037713 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | -0.041854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.198707
Printed all double excitations greater than 0.022703
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5380 %
Double Excitation Contribution (+/-): 0.3083 % / 1.1537 %
||T1||/||T2|| : 8.2097
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 | 86 | | 0.700365 |
| 3 6 | 1 1 | 71 | | -0.700365 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.041838 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.039069 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | -0.039069 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | -0.041838 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.198533
Printed all double excitations greater than 0.024183
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3742 %
Double Excitation Contribution (+/-): 98.6426 % / 0.9833 %
||T1||/||T2|| : 0.0613
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 | 86 | | 0.043021 |
| 3 6 | 1 1 | 71 | | -0.043021 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 119 112 | (+) 36125 | 0.972968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.012234
Printed all double excitations greater than 0.199625
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.479415
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.203210 5.529622
2 0.219324 5.968100
3 0.507240 13.802698
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.507240
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.203271 5.531280
2 0.219372 5.969424
3 0.504793 13.736109
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.504793
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.203260 5.530985
2 0.219362 5.969145
3 0.505011 13.742035
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.505011
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.203261 5.531011
2 0.219363 5.969170
3 0.504991 13.741508
Converged root to diff. 0.000019 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -194.315240122919505
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7590 %
Double Excitation Contribution (+/-): 0.2534 % / 0.9876 %
||T1||/||T2|| : 8.9207
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 | 86 | | 0.700567 |
| 3 6 | 1 1 | 71 | | 0.700567 |
+-----------------------------------------------------------------------------+
| 5 6 1 7 | 28 1 2 1 | 56 86 | (+) 16886 | -0.023274 |
| 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | -0.040816 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (+) 76405 | 0.023274 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | -0.036650 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | -0.036650 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | -0.040816 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.198755
Printed all double excitations greater than 0.022280
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6016 %
Double Excitation Contribution (+/-): 0.2928 % / 1.1055 %
||T1||/||T2|| : 8.3971
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 | 86 | | 0.700592 |
| 3 6 | 1 1 | 71 | | -0.700592 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.040757 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.038081 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | -0.038081 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | -0.040757 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.198597
Printed all double excitations greater than 0.023651
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2928 %
Double Excitation Contribution (+/-): 98.6690 % / 1.0382 %
||T1||/||T2|| : 0.0542
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 | 86 | | 0.038029 |
| 3 6 | 1 1 | 71 | | -0.038029 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 119 112 | (+) 36125 | 0.971123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.010822
Printed all double excitations greater than 0.199707
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= 0.219363
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202701 5.515786
2 0.218951 5.957960
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= 0.218951
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202700 5.515747
2 0.218950 5.957922
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -194.601281657015733
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8000 %
Double Excitation Contribution (+/-): 0.2450 % / 0.9550 %
||T1||/||T2|| : 9.0738
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 | 86 | | 0.700715 |
| 3 6 | 1 1 | 71 | | 0.700715 |
+-----------------------------------------------------------------------------+
| 5 6 1 7 | 28 1 2 1 | 56 86 | (+) 16886 | -0.022504 |
| 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | -0.039896 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (+) 76405 | 0.022504 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | -0.035713 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | -0.035713 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | -0.039896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.198796
Printed all double excitations greater than 0.021909
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9579 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6545 %
Double Excitation Contribution (+/-): 0.2806 % / 1.0649 %
||T1||/||T2|| : 8.5628
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 | 86 | | 0.700780 |
| 3 6 | 1 1 | 71 | | -0.700780 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.039798 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.037179 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | -0.037179 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | -0.039798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.198650
Printed all double excitations greater than 0.023199
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.202700
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202678 5.515152
Converged root to diff. 0.000022 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -194.617553178343513
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8019 %
Double Excitation Contribution (+/-): 0.2446 % / 0.9535 %
||T1||/||T2|| : 9.0811
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 | 86 | | 0.700722 |
| 3 6 | 1 1 | 71 | | 0.700722 |
+-----------------------------------------------------------------------------+
| 5 6 1 7 | 28 1 2 1 | 56 86 | (+) 16886 | -0.022473 |
| 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | -0.039858 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (+) 76405 | 0.022473 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | -0.035675 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | -0.035675 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | -0.039858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.198798
Printed all double excitations greater than 0.021891
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -194.1846081588
Total MP2 energy: -194.8101396772
Total CC2 energy: -194.8121418514
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.5551755 | 15.10709 | 121846.940 | 97.90 |
| ^1Ag | 2 | 0.6804517 | 18.51603 | 149341.889 | 96.18 |
| ^1Ag | 3 | 1.0951403 | 29.80028 | 240355.501 | 3.02 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5107755 | 13.89891 | 112102.268 | 99.39 |
| ^3Ag | 2 | 0.5335497 | 14.51863 | 117100.620 | 99.27 |
| ^3Ag | 3 | 1.1556044 | 31.44560 | 253625.845 | 98.29 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.2204383 | 5.99843 | 48380.623 | 95.83 |
| ^1B3u | 2 | 0.8660428 | 23.56622 | 190074.418 | 95.33 |
| ^1B3u | 3 | 1.1926125 | 32.45264 | 261748.178 | 2.03 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.2075125 | 5.64670 | 45543.727 | 98.72 |
| ^3B3u | 2 | 0.8439413 | 22.96481 | 185223.700 | 98.71 |
| ^3B3u | 3 | 1.1920652 | 32.43774 | 261628.075 | 15.27 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.2204381 | 5.99842 | 48380.560 | 95.83 |
| ^1B2u | 2 | 0.8660427 | 23.56622 | 190074.411 | 95.33 |
| ^1B2u | 3 | 1.1926125 | 32.45264 | 261748.177 | 2.03 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.2075126 | 5.64670 | 45543.744 | 98.72 |
| ^3B2u | 2 | 0.8439412 | 22.96481 | 185223.680 | 98.71 |
| ^3B2u | 3 | 1.1920651 | 32.43774 | 261628.036 | 15.27 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.5519368 | 15.01896 | 121136.128 | 97.47 |
| ^1B1g | 2 | 0.5551754 | 15.10709 | 121846.925 | 96.96 |
| ^1B1g | 3 | 1.0968378 | 29.84648 | 240728.080 | 0.08 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.5335497 | 14.51863 | 117100.620 | 99.27 |
| ^3B1g | 2 | 0.5508277 | 14.98878 | 120892.706 | 99.12 |
| ^3B1g | 3 | 1.0968358 | 29.84642 | 240727.631 | 0.33 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.2085722 | 5.67554 | 45776.315 | 96.82 |
| ^1B1u | 2 | 0.2323669 | 6.32303 | 50998.644 | 96.34 |
| ^1B1u | 3 | 1.1539867 | 31.40157 | 253270.797 | 4.46 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1794208 | 4.88229 | 39378.315 | 99.13 |
| ^3B1u | 2 | 0.1987281 | 5.40767 | 43615.785 | 99.05 |
| ^3B1u | 3 | 1.1525774 | 31.36323 | 252961.502 | 76.48 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2237692 | 6.08907 | 49111.664 | 96.75 |
| ^1B2g | 2 | 0.3656109 | 9.94878 | 80242.316 | 96.41 |
| ^1B2g | 3 | 0.8933207 | 24.30849 | 196061.236 | 98.09 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2055731 | 5.59393 | 45118.087 | 99.05 |
| ^3B2g | 2 | 0.3617638 | 9.84409 | 79397.983 | 98.81 |
| ^3B2g | 3 | 0.8728950 | 23.75268 | 191578.314 | 99.43 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2237692 | 6.08907 | 49111.667 | 96.75 |
| ^1B3g | 2 | 0.3656109 | 9.94878 | 80242.310 | 96.41 |
| ^1B3g | 3 | 0.8933205 | 24.30849 | 196061.193 | 98.09 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2055737 | 5.59394 | 45118.203 | 99.05 |
| ^3B3g | 2 | 0.3617640 | 9.84410 | 79398.010 | 98.81 |
| ^3B3g | 3 | 0.8728956 | 23.75270 | 191578.443 | 99.43 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2085722 | 5.67554 | 45776.306 | 96.82 |
| ^1Au | 2 | 0.2140895 | 5.82567 | 46987.210 | 97.01 |
| ^1Au | 3 | 1.1569172 | 31.48132 | 253913.965 | 0.09 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.1987279 | 5.40766 | 43615.731 | 99.05 |
| ^3Au | 2 | 0.2152523 | 5.85731 | 47242.429 | 98.95 |
| ^3Au | 3 | 1.1567432 | 31.47658 | 253875.786 | 0.20 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -194.2569663376
2 ^1Ag -194.1316901325
3 ^1Ag -193.7170016002
1 ^3Ag -194.3013663311
2 ^3Ag -194.2785921629
3 ^3Ag -193.6565374631
1 ^1B3u -194.5917035121
2 ^1B3u -193.9460990699
3 ^1B3u -193.6195293913
1 ^3B3u -194.6046293622
2 ^3B3u -193.9682005708
3 ^3B3u -193.6200766210
1 ^1B2u -194.5917037963
2 ^1B2u -193.9460991048
3 ^1B2u -193.6195293949
1 ^3B2u -194.6046292853
2 ^3B2u -193.9682006604
3 ^3B2u -193.6200767963
1 ^1B1g -194.2602050372
2 ^1B1g -194.2569664073
3 ^1B1g -193.7153040056
1 ^3B1g -194.2785921629
2 ^3B1g -194.2613141481
3 ^3B1g -193.7153060483
1 ^1B1u -194.6035696101
2 ^1B1u -194.5797749292
3 ^1B1u -193.6581551778
1 ^3B1u -194.6327210438
2 ^3B1u -194.6134137117
3 ^3B1u -193.6595644310
1 ^1B2g -194.5883726418
2 ^1B2g -194.4465309571
3 ^1B2g -193.9188211210
1 ^3B2g -194.6065687183
2 ^3B2g -194.4503780172
3 ^3B2g -193.9392468174
1 ^1B3g -194.5883726294
2 ^1B3g -194.4465309821
3 ^1B3g -193.9188213179
1 ^3B3g -194.6065681911
2 ^3B3g -194.4503778974
3 ^3B3g -193.9392462321
1 ^1Au -194.6035696531
2 ^1Au -194.5980523697
3 ^1Au -193.6552246926
1 ^3Au -194.6134139567
2 ^3Au -194.5968895030
3 ^3Au -193.6553986470
Total SCF energy: -194.1846081588
Total RSTAR energy: -194.8121418514
Total CCSD energy: -194.8069487119
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.5515539 | 15.00855 | 121052.098 | 97.18 |
| ^1Ag | 2 | 0.6897522 | 18.76911 | 151383.110 | 80.71 |
| ^1Ag | 3 | 0.6975997 | 18.98265 | 153105.439 | 0.53 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5075242 | 13.81044 | 111388.690 | 99.34 |
| ^3Ag | 2 | 0.5306001 | 14.43836 | 116453.259 | 99.13 |
| ^3Ag | 3 | 0.7293584 | 19.84685 | 160075.655 | 0.16 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.2292752 | 6.23889 | 50320.079 | 96.19 |
| ^1B3u | 2 | 0.7245285 | 19.71542 | 159015.634 | 0.02 |
| ^1B3u | 3 | 0.8221906 | 22.37294 | 180449.978 | 16.38 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.2148733 | 5.84700 | 47159.233 | 98.92 |
| ^3B3u | 2 | 0.6809645 | 18.52999 | 149454.435 | 0.01 |
| ^3B3u | 3 | 0.7222200 | 19.65261 | 158508.968 | 1.12 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.2292752 | 6.23889 | 50320.079 | 96.19 |
| ^1B2u | 2 | 0.7245285 | 19.71542 | 159015.634 | 0.02 |
| ^1B2u | 3 | 0.8221906 | 22.37294 | 180449.978 | 16.38 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.2148733 | 5.84700 | 47159.234 | 98.92 |
| ^3B2u | 2 | 0.6809645 | 18.52999 | 149454.434 | 0.01 |
| ^3B2u | 3 | 0.7222200 | 19.65261 | 158508.967 | 1.12 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.5491385 | 14.94282 | 120521.971 | 96.58 |
| ^1B1g | 2 | 0.5515539 | 15.00855 | 121052.098 | 95.66 |
| ^1B1g | 3 | 0.6975997 | 18.98265 | 153105.439 | 0.29 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.5305985 | 14.43832 | 116452.913 | 99.13 |
| ^3B1g | 2 | 0.5473475 | 14.89408 | 120128.900 | 98.87 |
| ^3B1g | 3 | 0.6610397 | 17.98781 | 145081.446 | 1.12 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.2112428 | 5.74821 | 46362.431 | 96.71 |
| ^1B1u | 2 | 0.2370361 | 6.45008 | 52023.420 | 96.43 |
| ^1B1u | 3 | 0.8370706 | 22.77785 | 183715.766 | 0.13 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1808416 | 4.92095 | 39690.147 | 99.20 |
| ^3B1u | 2 | 0.2011551 | 5.47371 | 44148.445 | 99.12 |
| ^3B1u | 3 | 0.7933954 | 21.58939 | 174130.168 | 0.25 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2268667 | 6.17336 | 49791.489 | 96.71 |
| ^1B2g | 2 | 0.3707827 | 10.08951 | 81377.388 | 96.49 |
| ^1B2g | 3 | 0.8007203 | 21.78871 | 175737.796 | 0.82 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2075881 | 5.64876 | 45560.327 | 99.11 |
| ^3B2g | 2 | 0.3663742 | 9.96955 | 80409.842 | 98.92 |
| ^3B2g | 3 | 0.7555239 | 20.55885 | 165818.322 | 0.19 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2268667 | 6.17336 | 49791.489 | 96.71 |
| ^1B3g | 2 | 0.3707827 | 10.08951 | 81377.388 | 96.49 |
| ^1B3g | 3 | 0.8007203 | 21.78871 | 175737.796 | 0.82 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2075881 | 5.64876 | 45560.327 | 99.11 |
| ^3B3g | 2 | 0.3663742 | 9.96955 | 80409.842 | 98.92 |
| ^3B3g | 3 | 0.7555239 | 20.55885 | 165818.322 | 0.19 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2112428 | 5.74821 | 46362.427 | 96.71 |
| ^1Au | 2 | 0.2168197 | 5.89996 | 47586.426 | 96.94 |
| ^1Au | 3 | 0.7875436 | 21.43015 | 172845.848 | 0.04 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2011551 | 5.47371 | 44148.445 | 99.12 |
| ^3Au | 2 | 0.2184053 | 5.94311 | 47934.418 | 99.04 |
| ^3Au | 3 | 0.7577979 | 20.62073 | 166317.422 | 0.06 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -194.2553947652
2 ^1Ag -194.1171965034
3 ^1Ag -194.1093489978
1 ^3Ag -194.2994244942
2 ^3Ag -194.2763486195
3 ^3Ag -194.0775903533
1 ^1B3u -194.5776735583
2 ^1B3u -194.0824201643
3 ^1B3u -193.9847581079
1 ^3B3u -194.5920754362
2 ^3B3u -194.1259841961
3 ^3B3u -194.0847287080
1 ^1B2u -194.5776735582
2 ^1B2u -194.0824201644
3 ^1B2u -193.9847581079
1 ^3B2u -194.5920754299
2 ^3B2u -194.1259842008
3 ^3B2u -194.0847287107
1 ^1B1g -194.2578102022
2 ^1B1g -194.2553947651
3 ^1B1g -194.1093489947
1 ^3B1g -194.2763501932
2 ^3B1g -194.2596011635
3 ^3B1g -194.1459089971
1 ^1B1u -194.5957059333
2 ^1B1u -194.5699125685
3 ^1B1u -193.9698780819
1 ^3B1u -194.6261070947
2 ^3B1u -194.6057935931
3 ^3B1u -194.0135532798
1 ^1B2g -194.5800819953
2 ^1B2g -194.4361660469
3 ^1B2g -194.0062283880
1 ^3B2g -194.5993605864
2 ^3B2g -194.4405745093
3 ^3B2g -194.0514248390
1 ^1B3g -194.5800819953
2 ^1B3g -194.4361660481
3 ^1B3g -194.0062283901
1 ^3B3g -194.5993605879
2 ^3B3g -194.4405745112
3 ^3B3g -194.0514248367
1 ^1Au -194.5957059473
2 ^1Au -194.5901289985
3 ^1Au -194.0194050736
1 ^3Au -194.6057935931
2 ^3Au -194.5885434293
3 ^3Au -194.0491507702
Total SCF energy: -194.1846081588
Total RSTAR energy: -194.8069487119
Total CC3 energy: -194.8202312775
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.4834801 | 13.15616 | 106111.612 | 2.87 |
| ^1Ag | 2 | 0.4919381 | 13.38632 | 107967.929 | 0.02 |
| ^1Ag | 3 | 0.5293458 | 14.40423 | 116177.982 | 1.00 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.4923342 | 13.39710 | 108054.867 | 67.90 |
| ^3Ag | 2 | 0.5064266 | 13.78057 | 111147.785 | 34.88 |
| ^3Ag | 3 | 0.5205977 | 14.16618 | 114257.981 | 87.41 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.2281036 | 6.20701 | 50062.946 | 94.41 |
| ^1B3u | 2 | 0.4869495 | 13.25057 | 106873.051 | 0.15 |
| ^1B3u | 3 | 0.6045143 | 16.44967 | 132675.557 | 0.97 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.2151744 | 5.85519 | 47225.333 | 98.38 |
| ^3B3u | 2 | 0.4640852 | 12.62840 | 101854.930 | 0.10 |
| ^3B3u | 3 | 0.4992992 | 13.58662 | 109583.504 | 0.48 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.2281036 | 6.20701 | 50062.946 | 94.41 |
| ^1B2u | 2 | 0.4869495 | 13.25057 | 106873.051 | 0.15 |
| ^1B2u | 3 | 0.6045143 | 16.44967 | 132675.557 | 0.97 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.2151745 | 5.85519 | 47225.333 | 98.38 |
| ^3B2u | 2 | 0.4640852 | 12.62840 | 101854.930 | 0.10 |
| ^3B2u | 3 | 0.4992992 | 13.58662 | 109583.504 | 0.48 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.4834785 | 13.15612 | 106111.254 | 1.58 |
| ^1B1g | 2 | 0.5378697 | 14.63618 | 118048.748 | 66.91 |
| ^1B1g | 3 | 0.5461486 | 14.86146 | 119865.759 | 83.12 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.4429672 | 12.05375 | 97220.070 | 1.67 |
| ^3B1g | 2 | 0.5064278 | 13.78060 | 111148.052 | 34.87 |
| ^3B1g | 3 | 0.5212755 | 14.18463 | 114406.751 | 73.24 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.2115248 | 5.75588 | 46424.320 | 95.54 |
| ^1B1u | 2 | 0.2363058 | 6.43021 | 51863.131 | 94.99 |
| ^1B1u | 3 | 0.5715790 | 15.55346 | 125447.093 | 0.06 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1831149 | 4.98281 | 40189.080 | 98.92 |
| ^3B1u | 2 | 0.2026721 | 5.51499 | 44481.379 | 98.80 |
| ^3B1u | 3 | 0.5324412 | 14.48846 | 116857.332 | 0.06 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2257401 | 6.14270 | 49544.233 | 95.36 |
| ^1B2g | 2 | 0.3684885 | 10.02708 | 80873.872 | 94.31 |
| ^1B2g | 3 | 0.5300601 | 14.42367 | 116334.739 | 0.98 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2079688 | 5.65912 | 45643.884 | 98.77 |
| ^3B2g | 2 | 0.3646875 | 9.92365 | 80039.656 | 98.02 |
| ^3B2g | 3 | 0.5171328 | 14.07190 | 113497.522 | 1.74 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2257401 | 6.14270 | 49544.233 | 95.36 |
| ^1B3g | 2 | 0.3684885 | 10.02708 | 80873.872 | 94.31 |
| ^1B3g | 3 | 0.5300601 | 14.42367 | 116334.739 | 0.98 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2079688 | 5.65912 | 45643.884 | 98.77 |
| ^3B3g | 2 | 0.3646875 | 9.92365 | 80039.656 | 98.02 |
| ^3B3g | 3 | 0.5171328 | 14.07190 | 113497.525 | 1.74 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2115267 | 5.75593 | 46424.733 | 95.54 |
| ^1Au | 2 | 0.2173900 | 5.91548 | 47711.594 | 95.83 |
| ^1Au | 3 | 0.5209364 | 14.17540 | 114332.321 | 0.22 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2026781 | 5.51515 | 44482.701 | 98.80 |
| ^3Au | 2 | 0.2189496 | 5.95792 | 48053.887 | 98.65 |
| ^3Au | 3 | 0.5049912 | 13.74151 | 110832.746 | 0.29 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -194.3367511957
2 ^1Ag -194.3282931903
3 ^1Ag -194.2908854374
1 ^3Ag -194.3278970751
2 ^3Ag -194.3138047039
3 ^3Ag -194.2996336042
1 ^1B3u -194.5921277112
2 ^1B3u -194.3332818218
3 ^1B3u -194.2157169547
1 ^3B3u -194.6050568276
2 ^3B3u -194.3561460646
3 ^3B3u -194.3209320909
1 ^1B2u -194.5921277112
2 ^1B2u -194.3332818218
3 ^1B2u -194.2157169547
1 ^3B2u -194.6050568273
2 ^3B2u -194.3561460642
3 ^3B2u -194.3209320907
1 ^1B1g -194.3367528243
2 ^1B1g -194.2823616027
3 ^1B1g -194.2740826904
1 ^3B1g -194.3772640409
2 ^3B1g -194.3138034872
3 ^3B1g -194.2989557583
1 ^1B1u -194.6087065108
2 ^1B1u -194.5839254634
3 ^1B1u -194.2486522611
1 ^3B1u -194.6371163524
2 ^3B1u -194.6175591998
3 ^3B1u -194.2877900893
1 ^1B2g -194.5944911407
2 ^1B2g -194.4517428000
3 ^1B2g -194.2901712005
1 ^3B2g -194.6122624392
2 ^3B2g -194.4555437658
3 ^3B2g -194.3030985115
1 ^1B3g -194.5944911407
2 ^1B3g -194.4517428000
3 ^1B3g -194.2901712005
1 ^3B3g -194.6122624392
2 ^3B3g -194.4555437681
3 ^3B3g -194.3030984977
1 ^1Au -194.6087046271
2 ^1Au -194.6028412568
3 ^1Au -194.2992948900
1 ^3Au -194.6175531783
2 ^3Au -194.6012816570
3 ^3Au -194.3152401229
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 245756.802 61570.618
Date and time (Linux) : Thu Jan 23 13:06:15 2020
Host name : nazare034.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 68 hours 16 minutes 0 seconds
Total wall time used in DALTON: 17 hours 6 minutes 12 seconds
Date and time (Linux) : Thu Jan 23 13:06:15 2020
Host name : nazare034.cluster
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