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BSE-PES/Data/diatomics/F2/QZ-FC/f2_f2-32.out
Pierre-Francois Loos 6ff9ad3d11 revision
2020-03-20 00:05:50 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Jan 22 20:17:46 2020
Host name : nazare049.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/F2/QZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=9.0 Atoms=2
F 0.0000000 0.0000000000 0.000
F 0.00000000 0.0000000000 3.200
*******************************************************************
*********** 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 1.60000000 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 1.6000000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.6000000000
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: 1.693367 0.000000
Max interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 27.238885 0.000000 1.000000 0.000000
IC 27.238885 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 18553.59 MHz ( 0.618881 cm-1)
@ Nuclear repulsion energy : 25.312500000000 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 2.45 seconds
Total CPU time used in HERMIT: 2.64 seconds
Total wall time used in HERMIT: 0.68 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
-26.384124 -1.680070 -0.797396
Huckel EHT eigenvalues for symmetry : 2
-0.771939
Huckel EHT eigenvalues for symmetry : 3
-0.771939
Huckel EHT eigenvalues for symmetry : 5
-26.382901 -1.506602 -0.619306
Huckel EHT eigenvalues for symmetry : 6
-0.688061
Huckel EHT eigenvalues for symmetry : 7
-0.688061
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 20:17:47 2020
Host name : nazare049.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 18
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 140 | 30 16 16 8 30 16 16 8
@ Number of basis functions 140 | 30 16 16 8 30 16 16 8
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.21 seconds
WALL time used in FORMSUP is 0.21 seconds
@ 1 -198.636036357 1.70D+00 -1.99D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002328
@ MULPOP F _1 -0.00; F _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -198.700858946 2.91D-01 -6.48D-02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002090
@ MULPOP F _1 0.00; F _2 0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -198.703992016 5.52D-02 -3.13D-03 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002530
@ MULPOP F _1 0.00; F _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -198.704265704 1.87D-02 -2.74D-04 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002212
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 5 -198.704284702 4.08D-03 -1.90D-05 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002324
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 6 -198.704285494 8.74D-04 -7.92D-07 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002283
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -198.704285539 9.54D-05 -4.51D-08 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002290
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 8 -198.704285539 8.05D-06 -4.12D-10 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002290
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 9 -198.704285539 8.98D-07 -5.26D-12 3 1 1 0 2 1 1 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -198.704285539296 8.98D-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 -26.44598211 -1.67301235 -0.65970494 0.44980655 0.67633144
1.49157973 1.65038934 1.99324909 2.15209895 4.01035428
4.30563562 5.06627582 5.19011363 5.20050849 5.97026036
10.93909368 11.83004739 11.83233113 11.91763211 14.12722304
14.87884187 14.90476911 15.03114157
2 B3u -0.77325343 0.54352034 1.36355119 2.07056687 4.14913127
4.47506356 5.12539867 5.24269883 11.76016542 11.87722873
14.29395971 14.85796429 14.93897781 15.14546190 31.13528909
33.78368889
3 B2u -0.77325343 0.54352034 1.36355119 2.07056687 4.14913127
4.47506356 5.12539867 5.24269883 11.76016542 11.87722873
14.29395971 14.85796429 14.93897781 15.14546190 31.13528909
33.78368889
4 B1g 1.49157973 4.30563562 5.20050849 11.83004739 11.91763211
14.87884187 15.03114157 31.20942141
5 B1u -26.44584231 -1.55241939 -0.06857796 0.51672128 0.86762543
1.65880859 2.01810652 2.29193910 3.02647848 4.63116105
5.09949556 5.21447213 5.31453404 5.49916093 6.90432994
11.26267646 11.88098547 11.91793488 12.20108361 14.49532471
14.83755711 14.90449268
6 B2g -0.70603441 0.65417560 1.99541711 2.23086866 4.51389869
4.86775708 5.22889335 5.78176544 11.88347077 11.98073123
14.31653559 14.87210965 15.16545020 15.64367761 31.51413637
34.07455865
7 B3g -0.70603441 0.65417560 1.99541711 2.23086866 4.51389869
4.86775708 5.22889335 5.78176544 11.88347077 11.98073123
14.31653559 14.87210965 15.16545020 15.64367761 31.51413637
34.07455865
8 Au 1.65880859 4.63116105 5.31453404 11.88098547 11.91793488
14.90449268 15.22055885 31.32610392
E(LUMO) : -0.06857796 au (symmetry 5)
- E(HOMO) : -0.65970494 au (symmetry 1)
------------------------------------------
gap : 0.59112698 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.582 0.300
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -198.704285539296
@ Nuclear repulsion: 25.312500000000
@ Electronic energy: -224.016785539296
@ Final gradient norm: 0.000000897874
Date and time (Linux) : Wed Jan 22 20:17:47 2020
Host name : nazare049.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 0.7082 -0.0046 0.0012 0.0872 -0.0201 0.0000 0.0693
2 F :s 0.0038 0.6716 0.1080 0.0488 -0.0237 0.0000 0.5350
3 F :s -0.0002 0.0050 -0.0002 -0.8725 0.2441 0.0000 -0.5973
4 F :s -0.0013 0.0005 0.0027 0.0576 -0.0500 -0.0000 0.7385
5 F :s -0.0017 -0.0168 0.0436 3.1367 -0.5267 -0.0000 0.7914
6 F :pz -0.0033 -0.0373 0.6251 -0.0555 -0.2884 0.0000 -0.3222
7 F :pz 0.0017 0.0027 -0.0128 0.1034 0.6194 -0.0000 0.0224
8 F :pz 0.0021 -0.0096 0.0365 -0.4784 -2.9200 0.0000 -0.1269
9 F :pz 0.0007 0.0047 0.0160 0.2959 1.2838 -0.0000 0.2854
10 F :dxx -0.0006 0.0016 0.0007 -0.0321 0.0076 -0.0033 -0.0181
11 F :dyy -0.0006 0.0016 0.0007 -0.0321 0.0076 0.0033 -0.0181
12 F :dzz -0.0001 0.0010 -0.0009 -0.0318 0.0079 -0.0000 -0.0272
13 F :dxx 0.0014 -0.0018 0.0006 -0.0587 0.0120 -0.0290 -0.0265
14 F :dyy 0.0014 -0.0018 0.0006 -0.0587 0.0120 0.0290 -0.0265
15 F :dzz -0.0008 0.0012 -0.0028 -0.0638 0.0309 0.0000 -0.0724
16 F :dxx 0.0001 0.0017 0.0006 -0.5705 0.1386 -0.3641 -0.1669
17 F :dyy 0.0001 0.0017 0.0006 -0.5705 0.1386 0.3641 -0.1669
18 F :dzz 0.0001 0.0056 -0.0172 -0.5814 0.1907 -0.0000 -0.6474
19 F :fxxz -0.0001 -0.0002 0.0002 0.0022 0.0152 -0.0011 -0.0023
20 F :fyyz -0.0001 -0.0002 0.0002 0.0022 0.0152 0.0011 -0.0023
21 F :fzzz -0.0001 -0.0001 0.0008 0.0030 0.0119 -0.0000 0.0022
22 F :fxxz -0.0001 0.0012 -0.0037 0.0535 0.2903 0.0081 0.0264
23 F :fyyz -0.0001 0.0012 -0.0037 0.0535 0.2903 -0.0081 0.0264
24 F :fzzz -0.0001 -0.0003 -0.0001 0.0491 0.3050 -0.0000 0.0028
25 F :g500 -0.0002 0.0003 0.0001 -0.0107 0.0033 0.0079 -0.0095
26 F :g500 -0.0003 0.0007 0.0001 -0.0215 0.0067 0.0000 -0.0191
27 F :g500 -0.0001 0.0004 0.0000 -0.0213 0.0059 0.0071 -0.0131
28 F :g500 -0.0002 0.0003 0.0001 -0.0107 0.0033 -0.0079 -0.0095
29 F :g500 -0.0001 0.0004 0.0000 -0.0213 0.0059 -0.0071 -0.0131
30 F :g500 0.0000 0.0002 -0.0002 -0.0100 0.0009 -0.0000 -0.0028
Orbital 8 9 10 11 12 13
1 F :s -0.2241 0.0044 0.1307 0.0000 0.3796 0.0854
2 F :s -1.2899 -0.0037 0.3581 0.0000 0.8112 0.1907
3 F :s 2.2427 0.0644 -1.5447 -0.0000 -5.2130 -1.4114
4 F :s -2.3611 -0.0110 2.3701 0.0000 8.4310 2.2722
5 F :s -3.5286 -0.0287 0.9377 0.0000 2.7256 0.7248
6 F :pz -0.0879 0.7296 0.0574 0.0000 -0.2269 0.4410
7 F :pz -0.0147 1.7144 -0.5089 -0.0000 0.4382 -1.2197
8 F :pz 0.0152 -7.3701 3.2393 -0.0000 -2.4070 6.2856
9 F :pz 0.1353 0.9070 -0.3793 -0.0000 0.2580 -0.7031
10 F :dxx 0.0753 0.0007 -0.0585 -0.0045 -0.1581 -0.0167
11 F :dyy 0.0753 0.0007 -0.0585 0.0045 -0.1581 -0.0167
12 F :dzz 0.0707 -0.0038 -0.0405 -0.0000 -0.1658 -0.0797
13 F :dxx 0.1679 0.0049 -0.0996 -0.0045 -0.3819 -0.0895
14 F :dyy 0.1679 0.0049 -0.0996 0.0045 -0.3819 -0.0895
15 F :dzz 0.1502 0.0132 -0.1337 -0.0000 -0.4077 -0.1586
16 F :dxx 1.3404 0.1215 -0.4190 -0.0042 -1.3778 -0.4755
17 F :dyy 1.3404 0.1215 -0.4190 0.0042 -1.3778 -0.4755
18 F :dzz 1.0381 -0.1373 -0.4924 -0.0000 -1.3252 -0.1875
19 F :fxxz -0.0001 0.0330 -0.0573 0.0351 0.0282 -0.0529
20 F :fyyz -0.0001 0.0330 -0.0573 -0.0351 0.0282 -0.0529
21 F :fzzz -0.0012 0.0301 -0.0184 0.0000 0.0245 -0.0604
22 F :fxxz -0.0098 0.7786 -0.2032 -0.3629 0.3301 -0.9888
23 F :fyyz -0.0098 0.7786 -0.2032 0.3629 0.3301 -0.9888
24 F :fzzz -0.0002 0.8074 -0.6125 0.0000 0.3779 -0.8712
25 F :g500 0.0248 -0.0004 -0.0249 -0.0033 -0.0562 -0.0014
26 F :g500 0.0495 -0.0009 -0.0498 -0.0000 -0.1124 -0.0027
27 F :g500 0.0545 0.0037 -0.0379 -0.0009 -0.1182 -0.0465
28 F :g500 0.0248 -0.0004 -0.0249 0.0033 -0.0562 -0.0014
29 F :g500 0.0545 0.0037 -0.0379 0.0009 -0.1182 -0.0465
30 F :g500 0.0276 0.0001 -0.0033 -0.0000 -0.0597 -0.0378
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.6997 -0.3502 -0.1044 -0.7005 -0.0613 -0.0000 0.5687
2 F :px -0.0050 0.4903 -0.1789 -1.6187 -0.1724 0.0000 -1.2462
3 F :px -0.0017 -2.3310 0.7759 7.0029 0.7963 0.0000 6.7878
4 F :px -0.0119 1.1099 -0.1536 -0.6905 -0.0893 -0.0000 -0.6692
5 F :dxz -0.0007 -0.0002 -0.0070 0.0008 -0.0108 -0.0000 -0.0451
6 F :dxz -0.0020 -0.0012 -0.0522 0.0134 0.0151 0.0000 -0.0069
7 F :dxz -0.0063 0.0150 -0.6569 0.1145 -0.0762 0.0000 0.1536
8 F :fxxx 0.0001 0.0121 -0.0033 -0.0315 -0.0151 0.0138 -0.0719
9 F :fxyy 0.0001 0.0121 -0.0033 -0.0315 -0.0151 -0.0414 -0.0719
10 F :fxzz 0.0007 0.0116 -0.0036 -0.0334 0.0400 -0.0000 -0.0687
11 F :fxxx -0.0008 0.2431 -0.0837 -0.7600 0.0262 -0.1506 -1.0107
12 F :fxyy -0.0008 0.2431 -0.0837 -0.7600 0.0262 0.4517 -1.0107
13 F :fxzz 0.0024 0.2422 -0.0730 -0.7470 -0.5337 -0.0000 -1.0231
14 F :g500 0.0001 -0.0002 0.0131 -0.0032 -0.0060 0.0004 -0.0294
15 F :g500 0.0001 -0.0002 0.0131 -0.0032 -0.0060 -0.0011 -0.0294
16 F :g500 -0.0001 -0.0006 0.0123 -0.0025 0.0005 -0.0000 -0.0280
Orbital 8 9 10 11
1 F :px -0.1920 0.0798 0.0000 5.3349
2 F :px 0.3583 -0.0170 -0.0000 -2.5371
3 F :px -1.9315 -0.2723 -0.0000 -5.8876
4 F :px 0.2239 0.0117 -0.0000 -1.0782
5 F :dxz -0.1415 0.0211 0.0000 0.0073
6 F :dxz -0.0497 -0.1407 -0.0000 -0.1987
7 F :dxz 0.4267 0.0202 -0.0000 -0.0091
8 F :fxxx 0.0217 0.0097 0.0002 0.0539
9 F :fxyy 0.0217 0.0097 -0.0007 0.0539
10 F :fxzz 0.0169 -0.0101 0.0000 0.0175
11 F :fxxx 0.2844 0.0330 -0.0006 0.5698
12 F :fxyy 0.2844 0.0330 0.0018 0.5698
13 F :fxzz 0.3329 0.0199 0.0000 0.5893
14 F :g500 -0.0896 0.1784 -0.1443 0.0232
15 F :g500 -0.0896 0.1784 0.4330 0.0232
16 F :g500 -0.0921 -0.2024 0.0000 0.0266
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.6997 -0.3502 -0.1044 -0.7005 -0.0613 -0.0000 0.5687
2 F :py -0.0050 0.4903 -0.1789 -1.6187 -0.1724 0.0000 -1.2462
3 F :py -0.0017 -2.3310 0.7759 7.0029 0.7963 0.0000 6.7878
4 F :py -0.0119 1.1099 -0.1536 -0.6905 -0.0893 -0.0000 -0.6692
5 F :dyz -0.0007 -0.0002 -0.0070 0.0008 -0.0108 -0.0000 -0.0451
6 F :dyz -0.0020 -0.0012 -0.0522 0.0134 0.0151 0.0000 -0.0069
7 F :dyz -0.0063 0.0150 -0.6569 0.1145 -0.0762 -0.0000 0.1536
8 F :fxxy 0.0001 0.0121 -0.0033 -0.0315 -0.0151 -0.0414 -0.0719
9 F :fyyy 0.0001 0.0121 -0.0033 -0.0315 -0.0151 0.0138 -0.0719
10 F :fyzz 0.0007 0.0116 -0.0036 -0.0334 0.0400 -0.0000 -0.0687
11 F :fxxy -0.0008 0.2431 -0.0837 -0.7600 0.0262 0.4517 -1.0107
12 F :fyyy -0.0008 0.2431 -0.0837 -0.7600 0.0262 -0.1506 -1.0107
13 F :fyzz 0.0024 0.2422 -0.0730 -0.7470 -0.5337 -0.0000 -1.0231
14 F :g500 0.0001 -0.0002 0.0131 -0.0032 -0.0060 -0.0011 -0.0294
15 F :g500 0.0001 -0.0002 0.0131 -0.0032 -0.0060 0.0004 -0.0294
16 F :g500 -0.0001 -0.0006 0.0123 -0.0025 0.0005 -0.0000 -0.0280
Orbital 8 9 10 11
1 F :py -0.1920 0.0798 0.0000 5.3349
2 F :py 0.3583 -0.0170 -0.0000 -2.5371
3 F :py -1.9315 -0.2723 -0.0000 -5.8876
4 F :py 0.2239 0.0117 -0.0000 -1.0782
5 F :dyz -0.1415 0.0211 0.0000 0.0073
6 F :dyz -0.0497 -0.1407 -0.0000 -0.1987
7 F :dyz 0.4267 0.0202 -0.0000 -0.0091
8 F :fxxy 0.0217 0.0097 -0.0007 0.0539
9 F :fyyy 0.0217 0.0097 0.0002 0.0539
10 F :fyzz 0.0169 -0.0101 0.0000 0.0175
11 F :fxxy 0.2844 0.0330 0.0018 0.5698
12 F :fyyy 0.2844 0.0330 -0.0006 0.5698
13 F :fyzz 0.3329 0.0199 0.0000 0.5893
14 F :g500 -0.0896 0.1784 0.4330 0.0232
15 F :g500 -0.0896 0.1784 -0.1443 0.0232
16 F :g500 -0.0921 -0.2024 0.0000 0.0266
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :dxy 0.0066 -0.0090 -0.1486 0.0013 -0.0000 -0.1799 0.0325
2 F :dxy 0.0580 -0.0091 -0.0400 0.0174 0.0000 3.9817 -0.5518
3 F :dxy 0.7282 -0.0084 0.4811 -0.0100 0.0000 0.1073 -0.0300
4 F :fxyz 0.0022 0.0701 -0.0031 0.0081 0.0000 0.1029 0.8057
5 F :fxyz -0.0163 -0.7258 0.0665 0.0082 -0.0000 -0.0371 -0.3368
6 F :g500 -0.0158 -0.0066 -0.0965 -0.0788 -0.2041 -0.5032 0.0717
7 F :g500 -0.0158 -0.0066 -0.0965 -0.0788 0.2041 -0.5032 0.0717
8 F :g500 -0.0142 -0.0019 -0.0973 0.4609 -0.0000 -0.5087 0.0643
Orbital 8
1 F :dxy -3.7863
2 F :dxy 15.3330
3 F :dxy -0.4371
6 F :g500 -1.6359
7 F :g500 -1.6359
8 F :g500 -1.6343
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7082 -0.0043 0.0017 0.0509 0.0808 0.0000 0.1437
2 F :s 0.0038 0.7054 -0.1335 0.0239 0.1232 0.0000 0.8606
3 F :s -0.0001 0.0105 -0.0189 -0.5078 -0.9451 0.0000 -1.4215
4 F :s -0.0014 -0.0031 0.0148 0.1343 -0.7442 -0.0000 1.7931
5 F :s -0.0016 -0.0054 -0.0839 1.4161 6.1866 0.0000 1.5238
6 F :pz -0.0032 0.0548 0.7026 -0.3209 0.1523 0.0000 0.4947
7 F :pz 0.0017 -0.0006 0.0285 0.4015 -0.4476 -0.0000 1.0637
8 F :pz 0.0018 -0.0052 -0.1382 -1.8856 1.9282 0.0000 -4.6345
9 F :pz 0.0007 -0.0056 0.2258 1.2141 -2.2709 -0.0000 0.8248
10 F :dxx -0.0006 0.0021 -0.0013 -0.0192 -0.0285 -0.0033 -0.0473
11 F :dyy -0.0006 0.0021 -0.0013 -0.0192 -0.0285 0.0033 -0.0473
12 F :dzz -0.0001 0.0007 -0.0003 -0.0177 -0.0340 0.0000 -0.0451
13 F :dxx 0.0014 -0.0012 -0.0013 -0.0328 -0.0691 -0.0343 -0.0884
14 F :dyy 0.0014 -0.0012 -0.0013 -0.0328 -0.0691 0.0343 -0.0884
15 F :dzz -0.0008 0.0007 -0.0014 -0.0403 -0.0630 0.0000 -0.1341
16 F :dxx 0.0001 0.0043 -0.0084 -0.3003 -0.7995 -0.3803 -0.6372
17 F :dyy 0.0001 0.0043 -0.0084 -0.3003 -0.7995 0.3803 -0.6372
18 F :dzz 0.0002 0.0008 -0.0011 -0.3417 -0.7728 0.0000 -0.9667
19 F :fxxz -0.0001 -0.0000 0.0010 0.0095 -0.0066 0.0011 0.0214
20 F :fyyz -0.0001 -0.0000 0.0010 0.0095 -0.0066 -0.0011 0.0214
21 F :fzzz -0.0001 0.0001 0.0016 0.0091 -0.0072 -0.0000 0.0225
22 F :fxxz -0.0001 0.0002 0.0162 0.1949 -0.1974 -0.0069 0.5045
23 F :fyyz -0.0001 0.0002 0.0162 0.1949 -0.1974 0.0069 0.5045
24 F :fzzz -0.0001 0.0006 0.0165 0.1935 -0.1909 -0.0000 0.4961
25 F :g500 -0.0002 0.0004 -0.0004 -0.0068 -0.0095 0.0078 -0.0193
26 F :g500 -0.0003 0.0009 -0.0007 -0.0136 -0.0189 0.0000 -0.0387
27 F :g500 -0.0001 0.0006 -0.0004 -0.0119 -0.0206 0.0078 -0.0299
28 F :g500 -0.0002 0.0004 -0.0004 -0.0068 -0.0095 -0.0078 -0.0193
29 F :g500 -0.0001 0.0006 -0.0004 -0.0119 -0.0206 -0.0078 -0.0299
30 F :g500 0.0000 0.0001 0.0001 -0.0047 -0.0129 -0.0000 -0.0103
Orbital 8 9 10 11 12
1 F :s 0.1803 -0.0680 -0.0000 -0.2938 -0.0260
2 F :s 1.0217 -0.4193 0.0000 -0.5840 -0.2144
3 F :s -1.9975 0.9334 0.0000 4.2331 -0.1553
4 F :s 0.8388 -1.5029 -0.0000 -6.8304 0.6417
5 F :s 6.9332 -0.4808 -0.0000 -2.3269 -0.7279
6 F :pz -0.1580 0.3079 -0.0000 0.2771 0.6223
7 F :pz -0.6860 2.0544 0.0000 -0.6887 -1.0182
8 F :pz 2.7958 -7.9249 -0.0000 3.9476 4.3901
9 F :pz -1.8335 0.1934 0.0000 -0.4021 -0.1467
10 F :dxx -0.0600 0.0251 -0.0099 0.1427 -0.0286
11 F :dyy -0.0600 0.0251 0.0099 0.1427 -0.0286
12 F :dzz -0.0613 0.0174 0.0000 0.0937 0.0727
13 F :dxx -0.1758 0.0416 -0.0053 0.3122 -0.0028
14 F :dyy -0.1758 0.0416 0.0053 0.3122 -0.0028
15 F :dzz -0.0826 0.1289 -0.0000 0.3349 -0.0505
16 F :dxx -1.5854 0.2071 0.0179 1.0717 0.1816
17 F :dyy -1.5854 0.2071 -0.0179 1.0717 0.1816
18 F :dzz -0.9879 1.1913 0.0000 1.2156 -0.2689
19 F :fxxz -0.0079 0.0240 -0.0309 -0.0412 -0.0392
20 F :fyyz -0.0079 0.0240 0.0309 -0.0412 -0.0392
21 F :fzzz -0.0110 0.0236 0.0000 -0.0449 -0.0305
22 F :fxxz -0.3021 0.8226 0.3690 -0.6279 -0.5438
23 F :fyyz -0.3021 0.8226 -0.3690 -0.6279 -0.5438
24 F :fzzz -0.2794 0.8685 0.0000 -0.5558 -0.7289
25 F :g500 -0.0174 0.0157 -0.0070 0.0562 -0.0200
26 F :g500 -0.0347 0.0314 -0.0000 0.1124 -0.0400
27 F :g500 -0.0465 0.0061 -0.0056 0.0801 0.0306
28 F :g500 -0.0174 0.0157 0.0070 0.0562 -0.0200
29 F :g500 -0.0465 0.0061 0.0056 0.0801 0.0306
30 F :g500 -0.0310 -0.0032 0.0000 0.0247 0.0408
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.7368 -0.3085 -0.1238 -0.6737 -0.0000 0.2555 0.5761
2 F :px -0.0028 0.5663 -0.4492 -1.7338 0.0000 -0.3631 -1.4513
3 F :px -0.0073 -2.6304 1.9415 7.3449 0.0000 2.0845 7.3618
4 F :px -0.0007 1.5268 -0.5830 -0.8930 -0.0000 -0.2375 -0.8861
5 F :dxz -0.0001 0.0017 0.0047 0.0001 0.0000 0.0766 -0.0488
6 F :dxz -0.0006 0.0034 0.0897 -0.0198 -0.0000 -0.0007 -0.0089
7 F :dxz 0.0020 0.0062 0.8599 -0.1862 0.0000 -0.1684 0.1234
8 F :fxxx 0.0001 0.0126 -0.0072 -0.0312 0.0136 -0.0311 -0.0667
9 F :fxyy 0.0001 0.0126 -0.0072 -0.0312 -0.0407 -0.0311 -0.0667
10 F :fxzz 0.0008 0.0118 -0.0114 -0.0301 -0.0000 0.0022 -0.0774
11 F :fxxx 0.0002 0.2715 -0.2107 -0.7870 -0.1509 -0.2363 -1.0996
12 F :fxyy 0.0002 0.2715 -0.2107 -0.7870 0.4528 -0.2363 -1.0996
13 F :fxzz 0.0011 0.2732 -0.1774 -0.8086 0.0000 -0.6969 -0.9421
14 F :g500 0.0000 0.0001 -0.0171 0.0047 0.0000 0.0520 -0.0299
15 F :g500 0.0000 0.0001 -0.0171 0.0047 -0.0001 0.0520 -0.0299
16 F :g500 0.0001 0.0005 -0.0169 0.0041 0.0000 0.0466 -0.0296
Orbital 8 9 10 11
1 F :px -0.0561 -0.0000 0.0037 5.2978
2 F :px 0.3119 0.0000 0.0721 -2.4438
3 F :px -1.4373 0.0000 -0.3692 -6.0514
4 F :px -0.0435 0.0000 0.0275 -1.0115
5 F :dxz -0.1447 0.0000 0.0080 -0.0119
6 F :dxz 0.0095 -0.0000 -0.2018 0.1760
7 F :dxz 0.7458 -0.0000 0.0720 0.0134
8 F :fxxx 0.0071 0.0009 0.0136 0.0481
9 F :fxyy 0.0071 -0.0027 0.0136 0.0481
10 F :fxzz 0.0275 0.0000 -0.0349 0.0200
11 F :fxxx 0.2803 -0.0003 0.0504 0.5919
12 F :fxyy 0.2803 0.0009 0.0504 0.5919
13 F :fxzz -0.1221 -0.0000 0.0280 0.5944
14 F :g500 -0.0861 -0.1443 -0.1442 -0.0225
15 F :g500 -0.0861 0.4330 -0.1442 -0.0225
16 F :g500 -0.1007 -0.0000 0.2369 -0.0208
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.7368 -0.3085 -0.1238 -0.6737 -0.0000 0.2555 0.5761
2 F :py -0.0028 0.5663 -0.4492 -1.7338 0.0000 -0.3631 -1.4513
3 F :py -0.0073 -2.6304 1.9415 7.3449 0.0000 2.0845 7.3618
4 F :py -0.0007 1.5268 -0.5830 -0.8930 -0.0000 -0.2375 -0.8861
5 F :dyz -0.0001 0.0017 0.0047 0.0001 0.0000 0.0766 -0.0488
6 F :dyz -0.0006 0.0034 0.0897 -0.0198 -0.0000 -0.0007 -0.0089
7 F :dyz 0.0020 0.0062 0.8599 -0.1862 0.0000 -0.1684 0.1234
8 F :fxxy 0.0001 0.0126 -0.0072 -0.0312 -0.0407 -0.0311 -0.0667
9 F :fyyy 0.0001 0.0126 -0.0072 -0.0312 0.0136 -0.0311 -0.0667
10 F :fyzz 0.0008 0.0118 -0.0114 -0.0301 -0.0000 0.0022 -0.0774
11 F :fxxy 0.0002 0.2715 -0.2107 -0.7870 0.4528 -0.2363 -1.0996
12 F :fyyy 0.0002 0.2715 -0.2107 -0.7870 -0.1509 -0.2363 -1.0996
13 F :fyzz 0.0011 0.2732 -0.1774 -0.8086 -0.0000 -0.6969 -0.9421
14 F :g500 0.0000 0.0001 -0.0171 0.0047 -0.0001 0.0520 -0.0299
15 F :g500 0.0000 0.0001 -0.0171 0.0047 0.0000 0.0520 -0.0299
16 F :g500 0.0001 0.0005 -0.0169 0.0041 0.0000 0.0466 -0.0296
Orbital 8 9 10 11
1 F :py -0.0561 0.0000 0.0037 5.2978
2 F :py 0.3119 -0.0000 0.0721 -2.4438
3 F :py -1.4373 -0.0000 -0.3692 -6.0514
4 F :py -0.0435 0.0000 0.0275 -1.0115
5 F :dyz -0.1447 0.0000 0.0080 -0.0119
6 F :dyz 0.0095 -0.0000 -0.2018 0.1760
7 F :dyz 0.7458 -0.0000 0.0720 0.0134
8 F :fxxy 0.0071 -0.0027 0.0136 0.0481
9 F :fyyy 0.0071 0.0009 0.0136 0.0481
10 F :fyzz 0.0275 0.0000 -0.0349 0.0200
11 F :fxxy 0.2803 0.0009 0.0504 0.5919
12 F :fyyy 0.2803 -0.0003 0.0504 0.5919
13 F :fyzz -0.1221 -0.0000 0.0280 0.5944
14 F :g500 -0.0861 0.4330 -0.1442 -0.0225
15 F :g500 -0.0861 -0.1443 -0.1442 -0.0225
16 F :g500 -0.1007 0.0000 0.2369 -0.0208
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :dxy 0.0065 -0.0199 -0.1542 -0.0049 -0.0000 -0.1872 0.0468
2 F :dxy 0.0685 -0.0107 -0.0257 -0.0230 0.0000 3.9791 -0.8017
3 F :dxy 0.7606 0.0358 0.5395 0.0142 0.0000 0.1231 -0.0437
4 F :fxyz -0.0023 -0.0618 0.0089 -0.0171 -0.0000 -0.1515 -0.8058
5 F :fxyz 0.0138 0.7381 -0.1268 -0.0036 0.0000 0.0607 0.3664
6 F :g500 -0.0156 -0.0141 -0.0983 -0.0756 -0.2041 -0.5049 0.1045
7 F :g500 -0.0156 -0.0141 -0.0983 -0.0756 0.2041 -0.5049 0.1045
8 F :g500 -0.0155 -0.0112 -0.1037 0.4646 -0.0000 -0.5009 0.0893
Orbital 8
1 F :dxy -3.7909
2 F :dxy 15.3418
3 F :dxy -0.4641
5 F :fxyz 0.0105
6 F :g500 -1.6345
7 F :g500 -1.6345
8 F :g500 -1.6368
Total CPU time used in SIRIUS : 0.63 seconds
Total wall time used in SIRIUS : 0.31 seconds
Date and time (Linux) : Wed Jan 22 20:17:47 2020
Host name : nazare049.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.4460
Freezing HF-orbital 71 of symmetry 5 and with orbital energy -26.4458
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 142
Number of t2 amplitudes : 54733
Total number of amplitudes in ccsd : 54875
Iter. 1: Coupled cluster MP2 energy : -199.3119087900005297
Iter. 1: Coupled cluster CC2 energy : -199.3118824785618699
Iter. 2: Coupled cluster CC2 energy : -199.3237258588940222
Iter. 3: Coupled cluster CC2 energy : -199.3272601124954519
Iter. 4: Coupled cluster CC2 energy : -199.3271956619207970
Iter. 5: Coupled cluster CC2 energy : -199.3271752844723608
Iter. 6: Coupled cluster CC2 energy : -199.3271906385191130
Iter. 7: Coupled cluster CC2 energy : -199.3271911705990078
Iter. 8: Coupled cluster CC2 energy : -199.3271909580278987
Iter. 9: Coupled cluster CC2 energy : -199.3271909390148267
Iter. 10: Coupled cluster CC2 energy : -199.3271909463650786
CC2 energy converged to within 0.10D-07 is -199.327190946365
Final 2-norm of the CC vector function: 5.72123716D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.7042855393
Total MP2 energy: -199.3119087900
Total CC2 energy: -199.3271909464
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54875
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 28
Start vector guessed from diagonal
... selected element no.***
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 0.8220316096 22.3686179611
2 0.8333318941 22.6761143441
3 0.8571282858 23.3236471015
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.505159336781446
@@ 1 2 -198.493859052288968
@@ 1 3 -198.470062660587899
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.3686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4825 %
Double Excitation Contribution : 9.5175 %
||T1||/||T2|| : 3.0833
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | 0.666958 |
| 3 3 | 1 1 | 70 | | -0.666981 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 57 29 | 28920 | -0.063093 |
| 7 5 3 1 | 1 1 1 2 | 72 29 | 29880 | 0.063097 |
| 2 5 6 1 | 1 1 1 2 | 114 29 | 33765 | 0.171072 |
| 3 5 7 1 | 1 1 1 2 | 129 29 | 35580 | -0.171084 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.190245
Printed all double excitations greater than 0.061701
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.6761 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.3785 %
Double Excitation Contribution : 11.6215 %
||T1||/||T2|| : 2.7577
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.281455 |
| 2 2 | 1 1 | 55 | | -0.560422 |
| 3 3 | 1 1 | 70 | | -0.560427 |
| 6 6 | 1 1 | 113 | | 0.266533 |
| 7 7 | 1 1 | 128 | | 0.266535 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 57 29 | 28920 | 0.090781 |
| 7 5 3 1 | 1 1 1 2 | 72 29 | 29880 | 0.090782 |
| 2 5 6 1 | 1 1 1 2 | 114 29 | 33765 | -0.171625 |
| 3 5 7 1 | 1 1 1 2 | 129 29 | 35580 | -0.171627 |
| 3 2 7 6 | 1 1 1 1 | 129 114 | 35665 | 0.068930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.188020
Printed all double excitations greater than 0.068181
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1132 %
Double Excitation Contribution : 4.8868 %
||T1||/||T2|| : 4.4117
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.914389 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 55 28 | 1513 | -0.044575 |
| 3 1 3 1 | 1 1 1 2 | 70 28 | 2443 | -0.044575 |
| 5 5 1 1 | 1 1 2 1 | 29 1 | 27702 | 0.051043 |
| 5 5 1 1 | 2 1 2 2 | 30 29 | 27759 | -0.088013 |
| 2 5 6 1 | 1 1 1 2 | 114 29 | 33765 | 0.045911 |
| 3 5 7 1 | 1 1 1 2 | 129 29 | 35580 | 0.045911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9245
Printed all single excitations greater than 0.195052
Printed all double excitations greater than 0.044212
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 109608
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 28
Start vector guessed from diagonal
... selected element no. 70
Start vector guessed from diagonal
... selected element no. 55
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7864023237 21.3990957748
2 0.8102425677 22.0478218129
3 0.8227545759 22.3882908763
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.540788622629861
@@ 1 2 -198.516948378667223
@@ 1 3 -198.504436370430625
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.3991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2552 %
Double Excitation Contribution (+/-): 1.1522 % / 1.5926 %
||T1||/||T2|| : 5.9525
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | 0.654048 |
| 3 3 | 1 1 | 70 | | 0.654048 |
| 5 5 | 1 1 | 85 | | 0.207586 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 81 16 | (+) 13409 | -0.061632 |
| 5 3 7 1 | 1 1 1 2 | 89 16 | (+) 20871 | -0.061632 |
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.074355 |
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | -0.074355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.197236
Printed all double excitations greater than 0.033135
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2724 %
Double Excitation Contribution (+/-): 1.5165 % / 2.2111 %
||T1||/||T2|| : 5.0820
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | -0.691071 |
| 3 3 | 1 1 | 70 | | 0.691071 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 81 16 | (+) 13409 | 0.075293 |
| 5 3 7 1 | 1 1 1 2 | 89 16 | (+) 20871 | -0.075293 |
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | 0.082620 |
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | -0.082620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.196237
Printed all double excitations greater than 0.038614
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3971 %
Double Excitation Contribution (+/-): 0.3808 % / 1.2222 %
||T1||/||T2|| : 7.8349
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.627007 |
| 5 5 | 1 1 | 85 | | -0.730195 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | -0.055248 |
| 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | 0.035380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.198391
Printed all double excitations greater than 0.025321
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 81
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 82
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0869321418 2.3655439109
2 0.7205126445 19.6061463977
3 0.7479918889 20.3538946749
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.240258804559403
@@ 2 2 -198.606678301860825
@@ 2 3 -198.579199057460329
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.3655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8031 %
Double Excitation Contribution : 7.1969 %
||T1||/||T2|| : 3.5909
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | 0.957126 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.211599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.192669
Printed all double excitations greater than 0.053654
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.6461 %
Double Excitation Contribution : 12.3539 %
||T1||/||T2|| : 2.6636
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.805182 |
| 5 6 | 2 1 | 82 | | -0.466895 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | -0.158850 |
| 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.241122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.187239
Printed all double excitations greater than 0.070296
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8355 %
Double Excitation Contribution : 6.1645 %
||T1||/||T2|| : 3.9015
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.505853 |
| 5 6 | 2 1 | 82 | | 0.820703 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.140906 |
| 5 1 2 5 | 9 16 1 1 | 39 102 | 37971 | -0.058083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.193737
Printed all double excitations greater than 0.049657
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 81
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 82
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0516119122 1.4044315739
2 0.7088723131 19.2893968663
3 0.7297769885 19.8582420228
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.275579034120796
@@ 2 2 -198.618318633312242
@@ 2 3 -198.597413957821999
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.4044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1791 %
Double Excitation Contribution (+/-): 0.3454 % / 1.4755 %
||T1||/||T2|| : 7.3429
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | 0.982430 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.088877 |
| 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | 0.028956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.198171
Printed all double excitations greater than 0.026988
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0975 %
Double Excitation Contribution (+/-): 1.5893 % / 2.3131 %
||T1||/||T2|| : 4.9623
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | -0.969097 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 15 2 1 | 20 99 | (+) 11388 | 0.105316 |
| 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | 0.115362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.196059
Printed all double excitations greater than 0.039509
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2283 %
Double Excitation Contribution (+/-): 1.4960 % / 2.2757 %
||T1||/||T2|| : 5.0511
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 82 | | 0.972163 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.097942 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | -0.103144 |
| 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | 0.042555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.196192
Printed all double excitations greater than 0.038842
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 89
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 90
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0869321418 2.3655439109
2 0.7205126445 19.6061463977
3 0.7479918889 20.3538946749
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.240258804559403
@@ 3 2 -198.606678301860853
@@ 3 3 -198.579199057460329
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.3655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8031 %
Double Excitation Contribution : 7.1969 %
||T1||/||T2|| : 3.5909
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | 0.957126 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.211599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.192669
Printed all double excitations greater than 0.053654
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.6461 %
Double Excitation Contribution : 12.3539 %
||T1||/||T2|| : 2.6636
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.805182 |
| 5 7 | 2 1 | 90 | | -0.466895 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | -0.158850 |
| 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.241122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.187239
Printed all double excitations greater than 0.070296
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8355 %
Double Excitation Contribution : 6.1645 %
||T1||/||T2|| : 3.9015
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.505853 |
| 5 7 | 2 1 | 90 | | 0.820703 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.140906 |
| 7 1 1 5 | 8 26 2 1 | 23 112 | 39115 | -0.058083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.193737
Printed all double excitations greater than 0.049657
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 89
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 90
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0516119122 1.4044315739
2 0.7088723131 19.2893968663
3 0.7297769885 19.8582420228
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.275579034120796
@@ 3 2 -198.618318633312271
@@ 3 3 -198.597413957821999
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.4044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1791 %
Double Excitation Contribution (+/-): 0.3454 % / 1.4755 %
||T1||/||T2|| : 7.3429
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | 0.982430 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.088877 |
| 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | 0.028956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.198171
Printed all double excitations greater than 0.026988
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0975 %
Double Excitation Contribution (+/-): 1.5893 % / 2.3131 %
||T1||/||T2|| : 4.9623
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | -0.969097 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 24 24 1 1 | 112 108 | (+) 12524 | 0.105316 |
| 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | 0.115362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.196059
Printed all double excitations greater than 0.039509
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2283 %
Double Excitation Contribution (+/-): 1.4960 % / 2.2757 %
||T1||/||T2|| : 5.0511
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 90 | | 0.972163 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.097942 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | -0.103144 |
| 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | 0.042555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.196192
Printed all double excitations greater than 0.038842
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 50936
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8220317723 22.3686223890
2 0.8230718955 22.3969255806
3 0.8941874612 24.3320785627
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.505159174057894
@@ 4 2 -198.504119050876795
@@ 4 3 -198.433003485154074
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.3686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9258 %
Double Excitation Contribution : 10.0742 %
||T1||/||T2|| : 2.9877
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.664914 |
| 3 2 | 1 1 | 17 | | 0.664914 |
+-----------------------------------------------------------------------------+
| 7 1 2 5 | 7 7 1 1 | 23 93 | 46591 | 0.170551 |
| 3 2 6 6 | 14 5 1 1 | 68 118 | 48736 | 0.170551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.189658
Printed all double excitations greater than 0.063480
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.3969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1998 %
Double Excitation Contribution : 9.8002 %
||T1||/||T2|| : 3.0338
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.666912 |
| 3 2 | 1 1 | 17 | | 0.666912 |
+-----------------------------------------------------------------------------+
| 7 1 2 5 | 7 7 1 1 | 23 93 | 46591 | 0.170161 |
| 3 2 6 6 | 14 5 1 1 | 68 118 | 48736 | -0.170161 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.189947
Printed all double excitations greater than 0.062611
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.3321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5793 %
Double Excitation Contribution : 7.4207 %
||T1||/||T2|| : 3.5321
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 70 | | -0.668163 |
| 7 6 | 1 1 | 55 | | -0.668163 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | -0.138799 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | -0.138799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.192436
Printed all double excitations greater than 0.054482
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 101788
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8102436797 22.0478520725
2 0.8229179524 22.3927365752
3 0.8821785806 24.0053002989
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.516947266647406
@@ 4 2 -198.504272993995016
@@ 4 3 -198.445012365752405
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.0479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2724 %
Double Excitation Contribution (+/-): 1.5165 % / 2.2111 %
||T1||/||T2|| : 5.0820
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.691071 |
| 3 2 | 1 1 | 17 | | 0.691071 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 81 16 | (+) 1821 | -0.075292 |
| 3 5 1 6 | 1 9 2 1 | 16 89 | (+) 10224 | -0.075292 |
| 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | -0.082620 |
| 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | -0.082620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.196237
Printed all double excitations greater than 0.038614
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.3927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5868 %
Double Excitation Contribution (+/-): 1.8044 % / 2.6088 %
||T1||/||T2|| : 4.6540
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.686654 |
| 3 2 | 1 1 | 17 | | 0.686654 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 81 16 | (+) 1821 | -0.080035 |
| 3 5 1 6 | 1 9 2 1 | 16 89 | (+) 10224 | 0.080035 |
| 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | -0.087543 |
| 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | 0.087543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.195537
Printed all double excitations greater than 0.042015
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.0053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3783 %
Double Excitation Contribution (+/-): 1.4862 % / 2.1355 %
||T1||/||T2|| : 5.1586
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 70 | | 0.692251 |
| 7 6 | 1 1 | 55 | | 0.692251 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 2 26 2 2 | 10 54 | (+) 43302 | 0.069147 |
| 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.075098 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | (+) 41157 | 0.069147 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.075098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.196345
Printed all double excitations greater than 0.038062
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54417
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 29
Start vector guessed from diagonal
... selected element no. 30
Start vector guessed from diagonal
... selected element no.129
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4577301494 12.4554709593
2 0.7704045502 20.9637742138
3 0.8158361040 22.2000296773
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.869460796985322
@@ 5 2 -198.556786396120714
@@ 5 3 -198.511354842403108
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4039 %
Double Excitation Contribution : 3.5961 %
||T1||/||T2|| : 5.1777
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.226537 |
| 3 7 | 1 1 | 129 | | 0.226537 |
| 5 1 | 1 2 | 29 | | 0.909223 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 1 2 | 3 29 | 4007 | 0.041598 |
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.062810 |
| 7 1 3 1 | 14 1 1 1 | 85 1 | 85 | 0.054910 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.043110 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.043109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.196371
Printed all double excitations greater than 0.037927
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6735 %
Double Excitation Contribution : 8.3265 %
||T1||/||T2|| : 3.3181
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | -0.675591 |
| 3 7 | 1 1 | 129 | | 0.675589 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | -0.149076 |
| 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | 0.149076 |
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.074119 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.074119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.191493
Printed all double excitations greater than 0.057711
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7995 %
Double Excitation Contribution : 10.2005 %
||T1||/||T2|| : 2.9671
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.585013 |
| 3 7 | 1 1 | 129 | | 0.585010 |
| 5 1 | 1 2 | 29 | | -0.210394 |
| 5 1 | 2 2 | 30 | | -0.294711 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | 0.157809 |
| 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | 0.157810 |
| 7 1 3 1 | 14 2 1 2 | 85 29 | 4089 | -0.075986 |
| 1 1 5 1 | 14 2 1 2 | 100 29 | 4104 | -0.075985 |
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.068911 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.068910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9415
Printed all single excitations greater than 0.189525
Printed all double excitations greater than 0.063876
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108691
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 29
Start vector guessed from diagonal
... selected element no. 30
Start vector guessed from diagonal
... selected element no.129
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1035082760 2.8166034663
2 0.7399279176 20.1344628528
3 0.7591102948 20.6564418907
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -199.223682670394453
@@ 5 2 -198.587263028789266
@@ 5 3 -198.568080651520830
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8166 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5164 %
Double Excitation Contribution (+/-): 0.1177 % / 0.3659 %
||T1||/||T2|| : 14.3454
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.986157 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | 0.016095 |
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | 0.016837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.199516
Printed all double excitations greater than 0.013908
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1810 %
Double Excitation Contribution (+/-): 1.2393 % / 1.5797 %
||T1||/||T2|| : 5.8715
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.684306 |
| 3 7 | 1 1 | 129 | | 0.684283 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | 0.070656 |
| 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | 0.070653 |
| 6 1 1 2 | 1 1 2 1 | 16 31 | (+) 23802 | -0.063193 |
| 7 1 1 3 | 1 1 2 1 | 16 39 | (+) 38186 | -0.063190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.197161
Printed all double excitations greater than 0.033580
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.6564 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7261 %
Double Excitation Contribution (+/-): 1.3237 % / 1.9502 %
||T1||/||T2|| : 5.4355
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | -0.692889 |
| 3 7 | 1 1 | 129 | | 0.692926 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | -0.073936 |
| 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | 0.073940 |
| 6 1 1 2 | 1 1 2 1 | 16 31 | (+) 23802 | 0.068042 |
| 7 1 1 3 | 1 1 2 1 | 16 39 | (+) 38186 | -0.068044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.196699
Printed all double excitations greater than 0.036188
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 82
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 0.1457070605 3.9648908062
2 0.6695327778 18.2189136592
3 0.7937409854 21.5987909173
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.181483885834297
@@ 6 2 -198.657658168517941
@@ 6 3 -198.533449960949810
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3212 %
Double Excitation Contribution : 8.6788 %
||T1||/||T2|| : 3.2438
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 31 | | 0.949855 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.239299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.191124
Printed all double excitations greater than 0.058920
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2406 %
Double Excitation Contribution : 8.7594 %
||T1||/||T2|| : 3.2274
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 82 | | 0.946903 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | -0.079215 |
| 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.209645 |
| 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | -0.063962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.191040
Printed all double excitations greater than 0.059192
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1586 %
Double Excitation Contribution : 9.8414 %
||T1||/||T2|| : 3.0267
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 2 1 | 32 | | 0.938510 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | 0.225239 |
| 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | -0.064353 |
| 3 2 7 1 | 6 8 1 2 | 134 23 | 3280 | -0.065809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.189904
Printed all double excitations greater than 0.062742
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 82
Start vector guessed from diagonal
... selected element no.***
3 8.77959200D-01 1.09566463D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.11982104
2 0.65862471
3 0.87795920
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 0.01095665
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1197128677 3.2575528382
2 0.6580460603 17.9063441733
3 0.7844461233 21.3458648531
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.207478078651008
@@ 6 2 -198.669144886114282
@@ 6 3 -198.542744823065135
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9613 %
Double Excitation Contribution (+/-): 0.3275 % / 1.7112 %
||T1||/||T2|| : 6.9319
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 31 | | 0.981868 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.099425 |
| 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | -0.029167 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.197951
Printed all double excitations greater than 0.028557
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9063 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5698 %
Double Excitation Contribution (+/-): 1.3880 % / 2.0421 %
||T1||/||T2|| : 5.3059
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 82 | | 0.973427 |
+-----------------------------------------------------------------------------+
| 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.103201 |
| 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.095106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.196540
Printed all double excitations greater than 0.037042
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7375 %
Double Excitation Contribution (+/-): 1.6998 % / 2.5627 %
||T1||/||T2|| : 4.7392
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 2 1 | 32 | | 0.970524 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 13 9 2 2 | 41 24 | (+) 3330 | 0.108616 |
| 5 2 1 1 | 13 9 2 2 | 41 24 | (-) 3330 | 0.115749 |
| 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | -0.041332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.195691
Printed all double excitations greater than 0.041292
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 39
Start vector guessed from diagonal
... selected element no. 90
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 0.1457070605 3.9648908062
2 0.6695327778 18.2189136592
3 0.7937409854 21.5987909173
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.181483885834297
@@ 7 2 -198.657658168517941
@@ 7 3 -198.533449960949838
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3212 %
Double Excitation Contribution : 8.6788 %
||T1||/||T2|| : 3.2438
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 39 | | 0.949855 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.239299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.191124
Printed all double excitations greater than 0.058920
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2406 %
Double Excitation Contribution : 8.7594 %
||T1||/||T2|| : 3.2274
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 90 | | 0.946903 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | -0.079215 |
| 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.209645 |
| 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | -0.063962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.191040
Printed all double excitations greater than 0.059192
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1586 %
Double Excitation Contribution : 9.8414 %
||T1||/||T2|| : 3.0267
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 2 1 | 40 | | 0.938510 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | 0.225239 |
| 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | -0.064353 |
| 3 3 7 1 | 14 8 1 2 | 142 23 | 3288 | -0.065809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.189904
Printed all double excitations greater than 0.062742
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 39
Start vector guessed from diagonal
... selected element no. 90
Start vector guessed from diagonal
... selected element no.***
3 8.77959200D-01 1.09566463D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.11982104
2 0.65862471
3 0.87795920
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 0.01095665
==== 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 0.1197128695 3.2575528864
2 0.6580460648 17.9063442966
3 0.7844461042 21.3458643321
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.207478076880335
@@ 7 2 -198.669144881585112
@@ 7 3 -198.542744842211164
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9613 %
Double Excitation Contribution (+/-): 0.3275 % / 1.7112 %
||T1||/||T2|| : 6.9319
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 39 | | 0.981868 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.099425 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | -0.029167 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.197951
Printed all double excitations greater than 0.028557
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9063 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5698 %
Double Excitation Contribution (+/-): 1.3880 % / 2.0421 %
||T1||/||T2|| : 5.3059
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 90 | | 0.973427 |
+-----------------------------------------------------------------------------+
| 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.103201 |
| 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.095105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.196540
Printed all double excitations greater than 0.037042
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7375 %
Double Excitation Contribution (+/-): 1.6998 % / 2.5627 %
||T1||/||T2|| : 4.7392
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 2 1 | 40 | | 0.970524 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 21 9 2 2 | 49 24 | (+) 3338 | 0.108616 |
| 5 3 1 1 | 21 9 2 2 | 49 24 | (-) 3338 | 0.115749 |
| 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | -0.041332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.195691
Printed all double excitations greater than 0.041292
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 50936
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 70
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7704045433 20.9637740240
2 0.7717031883 20.9991119520
3 0.9445094723 25.7014101411
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.556786403095003
@@ 8 2 -198.555487758098423
@@ 8 3 -198.382681474052333
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.9638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6734 %
Double Excitation Contribution : 8.3266 %
||T1||/||T2|| : 3.3181
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.675728 |
| 3 6 | 1 1 | 55 | | 0.675452 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.149045 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.149107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.191492
Printed all double excitations greater than 0.057712
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8293 %
Double Excitation Contribution : 8.1707 %
||T1||/||T2|| : 3.3524
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | -0.676052 |
| 3 6 | 1 1 | 55 | | 0.676074 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.149170 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | -0.149164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.191655
Printed all double excitations greater than 0.057169
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.7014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9119 %
Double Excitation Contribution : 9.0881 %
||T1||/||T2|| : 3.1628
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 32 | | -0.670072 |
| 7 2 | 1 1 | 17 | | -0.670629 |
+-----------------------------------------------------------------------------+
| 2 3 6 2 | 6 1 1 1 | 119 17 | 2407 | -0.162139 |
| 3 3 7 2 | 6 1 1 1 | 134 17 | 2422 | -0.161999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.190695
Printed all double excitations greater than 0.060293
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 101788
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 70
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7591111992 20.6564664993
2 0.7718249857 21.0024262281
3 0.9345563618 25.4305722257
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.568079747172277
@@ 8 2 -198.555365960687368
@@ 8 3 -198.392634584606554
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.6565 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7261 %
Double Excitation Contribution (+/-): 1.3237 % / 1.9502 %
||T1||/||T2|| : 5.4355
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.692918 |
| 3 6 | 1 1 | 55 | | 0.692897 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.073936 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.073939 |
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.068042 |
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.068044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.196699
Printed all double excitations greater than 0.036188
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.0024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3990 %
Double Excitation Contribution (+/-): 1.4528 % / 2.1482 %
||T1||/||T2|| : 5.1740
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.692727 |
| 3 6 | 1 1 | 55 | | -0.692694 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | -0.076408 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.076411 |
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | 0.070398 |
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.070401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.196366
Printed all double excitations greater than 0.037953
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.4306 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8955 %
Double Excitation Contribution (+/-): 1.6870 % / 2.4175 %
||T1||/||T2|| : 4.8336
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 32 | | 0.690425 |
| 7 2 | 1 1 | 17 | | 0.690482 |
+-----------------------------------------------------------------------------+
| 2 3 6 2 | 6 1 1 1 | 119 17 | (+) 2407 | 0.076694 |
| 2 3 6 2 | 6 1 1 1 | 119 17 | (-) 2407 | 0.084111 |
| 3 3 7 2 | 6 1 1 1 | 134 17 | (+) 2422 | 0.076687 |
| 3 3 7 2 | 6 1 1 1 | 134 17 | (-) 2422 | 0.084103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.195852
Printed all double excitations greater than 0.040519
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 142
Number of t2 amplitudes : 54733
Total number of amplitudes in ccsd : 54875
Iter. 1: Coupled cluster RSTAR energy : -199.3271909463650786
Iter. 1: Coupled cluster CCSD energy : -199.2878265890198008
Iter. 2: Coupled cluster CCSD energy : -199.3002056813083129
Iter. 3: Coupled cluster CCSD energy : -199.3091552686077534
Iter. 4: Coupled cluster CCSD energy : -199.3100370141064275
Iter. 5: Coupled cluster CCSD energy : -199.3102366705188615
Iter. 6: Coupled cluster CCSD energy : -199.3102782872631735
Iter. 7: Coupled cluster CCSD energy : -199.3102655338831539
Iter. 8: Coupled cluster CCSD energy : -199.3102457813899093
Iter. 9: Coupled cluster CCSD energy : -199.3102405837172455
Iter. 10: Coupled cluster CCSD energy : -199.3102396362674540
Iter. 11: Coupled cluster CCSD energy : -199.3102385473858646
Iter. 12: Coupled cluster CCSD energy : -199.3102388218513283
Iter. 13: Coupled cluster CCSD energy : -199.3102387084095142
Iter. 14: Coupled cluster CCSD energy : -199.3102387473685155
Iter. 15: Coupled cluster CCSD energy : -199.3102387487902547
CCSD energy converged to within 0.10D-07 is -199.310238748790
Final 2-norm of the CC vector function: 2.74266803D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.7042855393
Total RSTAR energy: -199.3271909464
Total CCSD energy: -199.3102387488
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54875
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2969367492 8.0800599699
2 0.2996970233 8.1551708476
3 0.6567377160 17.8707423161
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -199.013301999540516
@@ 1 2 -199.010541725489304
@@ 1 3 -198.653501032759976
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0801 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1173 %
Double Excitation Contribution : 99.8827 %
||T1||/||T2|| : 0.0343
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | -0.015758 |
| 3 3 | 1 1 | 70 | | 0.015758 |
| 6 6 | 1 1 | 113 | | 0.015859 |
| 7 7 | 1 1 | 128 | | -0.015859 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.553041 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.553041 |
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.411141 |
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.411141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.006851
Printed all double excitations greater than 0.199883
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1529 %
Double Excitation Contribution : 99.8471 %
||T1||/||T2|| : 0.0391
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | 0.015862 |
| 3 3 | 1 1 | 70 | | 0.015862 |
| 5 5 | 1 1 | 85 | | 0.017661 |
| 6 6 | 1 1 | 113 | | -0.016217 |
| 7 7 | 1 1 | 128 | | -0.016217 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.546932 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.546932 |
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.418802 |
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.418802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.007820
Printed all double excitations greater than 0.199847
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.4159 %
Double Excitation Contribution : 82.5841 %
||T1||/||T2|| : 0.4592
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 29 | | -0.172549 |
| 1 1 | 4 2 | 31 | | -0.122974 |
| 5 5 | 1 1 | 85 | | -0.334512 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 2 | 29 29 | 27730 | -0.837282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9262
Printed all single excitations greater than 0.083465
Printed all double excitations greater than 0.181752
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 109608
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7977504117 21.7078929561
2 0.8127723108 22.1166596239
3 0.8365206724 22.7628854149
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.512488337101075
@@ 1 2 -198.497466438008018
@@ 1 3 -198.473718076440036
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.7079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9044 %
Double Excitation Contribution (+/-): 0.3417 % / 1.7539 %
||T1||/||T2|| : 6.8352
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | 0.513909 |
| 3 3 | 1 1 | 70 | | 0.513909 |
| 5 5 | 1 1 | 85 | | 0.510777 |
| 6 6 | 1 1 | 113 | | 0.276735 |
| 7 7 | 1 1 | 128 | | 0.276735 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 81 16 | (-) 13409 | 0.031733 |
| 5 3 7 1 | 1 1 1 2 | 89 16 | (-) 20871 | 0.031733 |
| 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | 0.054756 |
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.052689 |
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | -0.052689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.197893
Printed all double excitations greater than 0.028952
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.1167 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7822 %
Double Excitation Contribution (+/-): 0.3344 % / 1.8834 %
||T1||/||T2|| : 6.6400
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.608666 |
| 2 2 | 1 1 | 55 | | 0.321691 |
| 3 3 | 1 1 | 70 | | 0.321691 |
| 5 5 | 1 1 | 85 | | -0.566050 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | -0.075485 |
| 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | 0.053875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.197770
Printed all double excitations greater than 0.029785
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.7629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9389 %
Double Excitation Contribution (+/-): 0.3500 % / 1.7111 %
||T1||/||T2|| : 6.8933
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | -0.643463 |
| 3 3 | 1 1 | 70 | | 0.643463 |
| 6 6 | 1 1 | 113 | | -0.268197 |
| 7 7 | 1 1 | 128 | | 0.268197 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 81 16 | (+) 13409 | 0.030635 |
| 5 2 6 1 | 1 1 1 2 | 81 16 | (-) 13409 | -0.035857 |
| 5 3 7 1 | 1 1 1 2 | 89 16 | (+) 20871 | -0.030635 |
| 5 3 7 1 | 1 1 1 2 | 89 16 | (-) 20871 | 0.035857 |
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | 0.061853 |
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | -0.061853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.197928
Printed all double excitations greater than 0.028713
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0771383706 2.0990418410
2 0.6596391935 17.9496955344
3 0.7624181213 20.7464524281
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.233100378141785
@@ 2 2 -198.650599555286249
@@ 2 3 -198.547820627463750
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.0990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.5770 %
Double Excitation Contribution : 12.4230 %
||T1||/||T2|| : 2.6551
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | 0.929189 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.315145 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.187165
Printed all double excitations greater than 0.070493
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.0483 %
Double Excitation Contribution : 87.9517 %
||T1||/||T2|| : 0.3701
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 32 | | -0.122465 |
| 5 6 | 1 1 | 81 | | 0.297062 |
| 5 6 | 2 1 | 82 | | -0.083277 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | -0.893731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9534
Printed all single excitations greater than 0.069421
Printed all double excitations greater than 0.187565
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9903 %
Double Excitation Contribution : 6.0097 %
||T1||/||T2|| : 3.9547
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.776055 |
| 5 6 | 2 1 | 82 | | 0.575018 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | 0.062683 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.050259 |
| 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.121463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.193897
Printed all double excitations greater than 0.049030
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0463495868 1.2612364139
2 0.5917603446 16.1026180964
3 0.7295929931 19.8532352511
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.263889162006848
@@ 2 2 -198.718478404215347
@@ 2 3 -198.580645755726692
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.2612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4186 %
Double Excitation Contribution (+/-): 0.1660 % / 2.4155 %
||T1||/||T2|| : 6.1432
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | 0.977670 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.130674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.197402
Printed all double excitations greater than 0.032134
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.8361 %
Double Excitation Contribution (+/-): 3.0380 % / 72.1259 %
||T1||/||T2|| : 0.5748
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 32 | | -0.213629 |
| 1 2 | 4 1 | 34 | | -0.120152 |
| 5 6 | 1 1 | 81 | | 0.401921 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | 0.812363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9389
Printed all single excitations greater than 0.099672
Printed all double excitations greater than 0.173394
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8690 %
Double Excitation Contribution (+/-): 0.3372 % / 1.7938 %
||T1||/||T2|| : 6.7769
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | -0.780278 |
| 5 6 | 2 1 | 82 | | -0.594242 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 15 2 1 | 20 99 | (+) 11388 | 0.031473 |
| 2 5 1 5 | 5 15 2 1 | 20 99 | (-) 11388 | -0.053403 |
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | 0.032841 |
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | -0.037271 |
| 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | 0.058777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.197858
Printed all double excitations greater than 0.029196
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0771383706 2.0990418410
2 0.6596391935 17.9496955344
3 0.7624181213 20.7464524281
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.233100378141785
@@ 3 2 -198.650599555286249
@@ 3 3 -198.547820627463750
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.0990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.5770 %
Double Excitation Contribution : 12.4230 %
||T1||/||T2|| : 2.6551
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | 0.929189 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.315145 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.187165
Printed all double excitations greater than 0.070493
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.0483 %
Double Excitation Contribution : 87.9517 %
||T1||/||T2|| : 0.3701
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 40 | | -0.122465 |
| 5 7 | 1 1 | 89 | | 0.297062 |
| 5 7 | 2 1 | 90 | | -0.083277 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | -0.893731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9534
Printed all single excitations greater than 0.069421
Printed all double excitations greater than 0.187565
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9903 %
Double Excitation Contribution : 6.0097 %
||T1||/||T2|| : 3.9547
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.776055 |
| 5 7 | 2 1 | 90 | | 0.575018 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | 0.062683 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.050259 |
| 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.121463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.193897
Printed all double excitations greater than 0.049030
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0463495868 1.2612364139
2 0.5917603446 16.1026180964
3 0.7295929931 19.8532352511
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.263889162006848
@@ 3 2 -198.718478404215347
@@ 3 3 -198.580645755726692
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.2612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4186 %
Double Excitation Contribution (+/-): 0.1660 % / 2.4155 %
||T1||/||T2|| : 6.1432
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | 0.977670 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.130674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.197402
Printed all double excitations greater than 0.032134
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.8361 %
Double Excitation Contribution (+/-): 3.0380 % / 72.1259 %
||T1||/||T2|| : 0.5748
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 40 | | -0.213629 |
| 1 3 | 4 1 | 42 | | -0.120152 |
| 5 7 | 1 1 | 89 | | 0.401921 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | 0.812363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9389
Printed all single excitations greater than 0.099672
Printed all double excitations greater than 0.173394
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8690 %
Double Excitation Contribution (+/-): 0.3372 % / 1.7938 %
||T1||/||T2|| : 6.7769
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | -0.780278 |
| 5 7 | 2 1 | 90 | | -0.594242 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 24 24 1 1 | 112 108 | (+) 12524 | 0.031473 |
| 5 5 7 5 | 24 24 1 1 | 112 108 | (-) 12524 | -0.053403 |
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | 0.032841 |
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | -0.037271 |
| 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | 0.058777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.197858
Printed all double excitations greater than 0.029196
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 50936
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2969367484 8.0800599471
2 0.7822714202 21.2866881709
3 0.8593446112 23.3839563851
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -199.013302000377792
@@ 4 2 -198.527967328614409
@@ 4 3 -198.450894137554371
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0801 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0601 %
Double Excitation Contribution : 99.9399 %
||T1||/||T2|| : 0.0245
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.011282 |
| 3 2 | 1 1 | 17 | | -0.011282 |
| 6 7 | 1 1 | 70 | | 0.011353 |
| 7 6 | 1 1 | 55 | | 0.011353 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.791923 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.588712 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.004905
Printed all double excitations greater than 0.199940
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.2867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0294 %
Double Excitation Contribution : 97.9706 %
||T1||/||T2|| : 0.1439
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.088014 |
| 3 2 | 1 1 | 17 | | -0.088014 |
| 6 7 | 1 1 | 70 | | -0.046829 |
| 7 6 | 1 1 | 55 | | -0.046829 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.557678 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.760189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9533
Printed all single excitations greater than 0.028491
Printed all double excitations greater than 0.197960
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0705 %
Double Excitation Contribution : 6.9295 %
||T1||/||T2|| : 3.6649
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.647269 |
| 3 2 | 1 1 | 17 | | 0.647269 |
| 6 7 | 1 1 | 70 | | -0.209807 |
| 7 6 | 1 1 | 55 | | 0.209807 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 81 16 | 1821 | 0.065127 |
| 3 5 1 6 | 1 9 2 1 | 16 89 | 10224 | -0.065127 |
| 7 1 2 5 | 7 7 1 1 | 23 93 | 46591 | 0.128152 |
| 3 2 6 6 | 14 5 1 1 | 68 118 | 48736 | -0.128152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.192946
Printed all double excitations greater than 0.052648
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 101788
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2928490882 7.9688290553
2 0.7010698074 19.0770798878
3 0.8365225347 22.7629360924
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -199.017389660561605
@@ 4 2 -198.609168941365880
@@ 4 3 -198.473716214076205
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2287 %
Double Excitation Contribution (+/-): 0.0783 % / 99.6929 %
||T1||/||T2|| : 0.0479
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.020841 |
| 3 2 | 1 1 | 17 | | -0.020841 |
| 6 7 | 1 1 | 70 | | -0.023030 |
| 7 6 | 1 1 | 55 | | 0.023030 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.809681 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.561459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.009565
Printed all double excitations greater than 0.199771
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.4545 %
Double Excitation Contribution (+/-): 0.1017 % / 97.4438 %
||T1||/||T2|| : 0.1586
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.094286 |
| 3 2 | 1 1 | 17 | | -0.094286 |
| 6 7 | 1 1 | 70 | | 0.053092 |
| 7 6 | 1 1 | 55 | | -0.053092 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.529495 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.778076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.031334
Printed all double excitations greater than 0.197530
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.7629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9388 %
Double Excitation Contribution (+/-): 0.3502 % / 1.7109 %
||T1||/||T2|| : 6.8932
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.643462 |
| 3 2 | 1 1 | 17 | | 0.643462 |
| 6 7 | 1 1 | 70 | | 0.268198 |
| 7 6 | 1 1 | 55 | | 0.268198 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 81 16 | (+) 1821 | -0.030669 |
| 8 2 6 1 | 1 1 1 2 | 81 16 | (-) 1821 | -0.035904 |
| 3 5 1 6 | 1 9 2 1 | 16 89 | (+) 10224 | -0.030669 |
| 3 5 1 6 | 1 9 2 1 | 16 89 | (-) 10224 | 0.035904 |
| 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | -0.061817 |
| 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | -0.061817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.197928
Printed all double excitations greater than 0.028714
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54417
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4559938853 12.4082248105
2 0.7706181515 20.9695865997
3 0.8066838936 21.9509853647
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.854244863481512
@@ 5 2 -198.539620597288490
@@ 5 3 -198.503554855189918
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4090 %
Double Excitation Contribution : 6.5910 %
||T1||/||T2|| : 3.7646
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.217091 |
| 3 7 | 1 1 | 129 | | 0.217091 |
| 5 1 | 1 2 | 29 | | 0.894669 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | 4005 | 0.070079 |
| 5 1 1 1 | 3 2 1 2 | 3 29 | 4007 | 0.065046 |
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.099715 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.098508 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.098508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.193297
Printed all double excitations greater than 0.051346
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.7697 %
Double Excitation Contribution : 93.2303 %
||T1||/||T2|| : 0.2695
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.177143 |
| 3 7 | 1 1 | 129 | | -0.177142 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.648657 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | -0.648657 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9509
Printed all single excitations greater than 0.052037
Printed all double excitations greater than 0.193112
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.9510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.4327 %
Double Excitation Contribution : 90.5673 %
||T1||/||T2|| : 0.3227
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 1 | 1 | | 0.276332 |
| 5 1 | 1 2 | 29 | | 0.100379 |
| 5 1 | 2 2 | 30 | | 0.065101 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | -0.624911 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | -0.624935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9337
Printed all single excitations greater than 0.061425
Printed all double excitations greater than 0.190334
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108691
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0826050384 2.2477974366
2 0.3068508822 8.3498372516
3 0.3079809345 8.3805875383
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -199.227633710427284
@@ 5 2 -199.003387866558114
@@ 5 3 -199.002257814280682
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.2478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5016 %
Double Excitation Contribution (+/-): 0.1066 % / 0.3917 %
||T1||/||T2|| : 14.1301
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.985926 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003101 |
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.008196 |
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.008117 |
| 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | 0.008881 |
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.008557 |
| 5 1 1 1 | 5 1 2 1 | 33 1 | (-) 33 | 0.004251 |
| 5 1 1 1 | 9 1 2 1 | 37 1 | (-) 37 | 0.005384 |
| 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | 0.005532 |
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | 0.007818 |
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | 0.009137 |
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | 0.011015 |
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | -0.005786 |
| 5 1 1 1 | 2 3 1 2 | 2 30 | (-) 4149 | -0.003654 |
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.004273 |
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.004273 |
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.006740 |
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.009442 |
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | 0.011116 |
| 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | 0.004765 |
| 5 1 1 1 | 20 11 2 2 | 48 38 | (-) 5339 | 0.005247 |
| 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.004581 |
| 5 1 1 1 | 17 14 2 2 | 45 41 | (-) 5765 | -0.002835 |
| 6 1 2 1 | 5 1 1 1 | 61 1 | (-) 61 | 0.003743 |
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | 0.007818 |
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.007876 |
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.003358 |
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.003586 |
| 7 1 3 1 | 5 1 1 1 | 76 1 | (-) 76 | 0.003743 |
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.004054 |
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.003321 |
| 7 1 3 1 | 13 2 1 1 | 84 2 | (-) 227 | -0.002885 |
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.002994 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.003389 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.004270 |
| 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | -0.002837 |
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.002994 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.003389 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.004270 |
| 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | -0.002837 |
| 2 1 6 1 | 1 1 1 1 | 114 1 | (+) 114 | 0.003722 |
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.006314 |
| 2 1 6 1 | 6 1 1 2 | 119 28 | (+) 3980 | 0.004372 |
| 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | 0.002849 |
| 3 1 7 1 | 1 1 1 1 | 129 1 | (+) 129 | 0.003722 |
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.006314 |
| 5 2 1 2 | 28 4 1 1 | 28 58 | (-) 8179 | 0.004947 |
| 2 2 6 2 | 3 2 1 1 | 116 56 | (+) 7981 | -0.003022 |
| 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | -0.004046 |
| 2 2 6 2 | 5 2 1 1 | 118 56 | (-) 7983 | -0.002937 |
| 2 2 6 2 | 7 2 1 1 | 120 56 | (+) 7985 | 0.003165 |
| 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | 0.004097 |
| 2 2 6 2 | 5 4 1 1 | 118 58 | (-) 8269 | 0.003330 |
| 5 3 1 3 | 13 4 1 1 | 13 73 | (-) 10309 | 0.004947 |
| 1 3 5 3 | 15 2 1 1 | 101 71 | (+) 10111 | -0.003022 |
| 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | -0.004046 |
| 1 3 5 3 | 17 2 1 1 | 103 71 | (-) 10113 | -0.002937 |
| 1 3 5 3 | 19 2 1 1 | 105 71 | (+) 10115 | 0.003165 |
| 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | 0.004097 |
| 1 3 5 3 | 17 4 1 1 | 103 73 | (-) 10399 | 0.003330 |
| 7 5 3 5 | 15 2 1 1 | 86 86 | (-) 12241 | -0.003307 |
| 7 5 3 5 | 15 6 1 1 | 86 90 | (-) 12813 | 0.002973 |
| 1 5 5 5 | 2 2 1 1 | 88 86 | (-) 12243 | -0.002912 |
| 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | 0.003568 |
| 6 6 2 6 | 3 1 1 1 | 59 113 | (+) 16075 | -0.003676 |
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.005127 |
| 6 6 2 6 | 5 1 1 1 | 61 113 | (+) 16077 | -0.003592 |
| 6 6 2 6 | 5 1 1 1 | 61 113 | (-) 16077 | -0.004774 |
| 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | 0.003898 |
| 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | 0.005180 |
| 6 6 2 6 | 4 2 1 1 | 60 114 | (+) 16219 | -0.003545 |
| 6 6 2 6 | 1 3 1 1 | 57 115 | (-) 16359 | -0.003370 |
| 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | 0.003228 |
| 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | 0.004088 |
| 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | -0.003861 |
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.004075 |
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | -0.006941 |
| 5 7 1 7 | 16 1 2 1 | 44 128 | (+) 18205 | -0.003676 |
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.005127 |
| 5 7 1 7 | 18 1 2 1 | 46 128 | (+) 18207 | -0.003592 |
| 5 7 1 7 | 18 1 2 1 | 46 128 | (-) 18207 | -0.004774 |
| 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | 0.003898 |
| 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | 0.005180 |
| 5 7 1 7 | 17 2 2 1 | 45 129 | (+) 18349 | -0.003545 |
| 5 7 1 7 | 14 3 2 1 | 42 130 | (-) 18489 | -0.003370 |
| 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | 0.003228 |
| 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | 0.004088 |
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.004075 |
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | -0.006941 |
| 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | -0.003861 |
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.006734 |
| 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | -0.003522 |
| 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | 0.004367 |
| 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | 0.003522 |
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.008198 |
| 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | 0.003906 |
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | 0.003286 |
| 2 1 5 2 | 1 1 1 1 | 67 31 | (-) 23853 | -0.002921 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.004204 |
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | 0.004066 |
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.006734 |
| 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | -0.003522 |
| 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | 0.004367 |
| 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | 0.003522 |
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.008198 |
| 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | 0.003906 |
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | 0.003286 |
| 3 1 5 3 | 1 1 1 1 | 67 39 | (-) 38237 | -0.002921 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.004204 |
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | 0.004066 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.199501
Printed all double excitations greater than 0.002824
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2786 %
Double Excitation Contribution (+/-): 0.0754 % / 99.6460 %
||T1||/||T2|| : 0.0529
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.030041 |
| 3 7 | 1 1 | 129 | | -0.030041 |
| 6 2 | 1 1 | 57 | | -0.017701 |
| 7 3 | 1 1 | 72 | | 0.017701 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | 0.697283 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.697283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.010557
Printed all double excitations greater than 0.199721
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3693 %
Double Excitation Contribution (+/-): 0.0742 % / 99.5565 %
||T1||/||T2|| : 0.0609
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | -0.030338 |
| 3 7 | 1 1 | 129 | | -0.030338 |
| 5 1 | 1 1 | 1 | | -0.012449 |
| 5 1 | 1 2 | 29 | | -0.026515 |
| 6 2 | 1 1 | 57 | | 0.017656 |
| 7 3 | 1 1 | 72 | | 0.017656 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.696925 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.696925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.012155
Printed all double excitations greater than 0.199630
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1233012061 3.3551964935
2 0.6121017806 16.6561367268
3 0.7093967404 19.3036672600
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.186937542661809
@@ 6 2 -198.698136968216090
@@ 6 3 -198.600842008403333
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.9523 %
Double Excitation Contribution : 18.0477 %
||T1||/||T2|| : 2.1309
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 31 | | 0.899139 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.391768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.181055
Printed all double excitations greater than 0.084965
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.8735 %
Double Excitation Contribution : 82.1265 %
||T1||/||T2|| : 0.4665
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 83 | | -0.129990 |
| 5 2 | 1 1 | 31 | | 0.384605 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | -0.860266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9513
Printed all single excitations greater than 0.084554
Printed all double excitations greater than 0.181247
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2932 %
Double Excitation Contribution : 6.7068 %
||T1||/||T2|| : 3.7296
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 82 | | 0.945503 |
+-----------------------------------------------------------------------------+
| 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.156660 |
| 4 1 7 1 | 4 10 1 2 | 112 37 | 20876 | 0.063507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.193177
Printed all double excitations greater than 0.051795
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1082790776 2.9464235812
2 0.5345210753 14.5450583470
3 0.6908461871 18.7988810284
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.201959671235386
@@ 6 2 -198.775717673539503
@@ 6 3 -198.619392561645498
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2951 %
Double Excitation Contribution (+/-): 0.1349 % / 3.5700 %
||T1||/||T2|| : 5.0981
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 31 | | 0.972591 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.169392 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.196260
Printed all double excitations greater than 0.038496
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.3945 %
Double Excitation Contribution (+/-): 2.0574 % / 62.5481 %
||T1||/||T2|| : 0.7402
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 83 | | -0.219825 |
| 1 6 | 4 1 | 85 | | -0.122906 |
| 5 2 | 1 1 | 31 | | 0.518154 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.752696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9479
Printed all single excitations greater than 0.118986
Printed all double excitations greater than 0.160755
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8646 %
Double Excitation Contribution (+/-): 0.4646 % / 1.6708 %
||T1||/||T2|| : 6.7698
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 82 | | 0.952950 |
| 5 2 | 2 1 | 32 | | 0.230656 |
+-----------------------------------------------------------------------------+
| 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.076794 |
| 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.047432 |
| 4 1 7 1 | 4 10 1 2 | 112 37 | (-) 20876 | 0.037768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.197853
Printed all double excitations greater than 0.029226
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1233012061 3.3551964935
2 0.6121017806 16.6561367268
3 0.7093967404 19.3036672600
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.186937542661809
@@ 7 2 -198.698136968216062
@@ 7 3 -198.600842008403333
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.9523 %
Double Excitation Contribution : 18.0477 %
||T1||/||T2|| : 2.1309
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 39 | | 0.899139 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.391768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.181055
Printed all double excitations greater than 0.084965
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.8735 %
Double Excitation Contribution : 82.1265 %
||T1||/||T2|| : 0.4665
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 91 | | -0.129990 |
| 5 3 | 1 1 | 39 | | 0.384605 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | -0.860266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9513
Printed all single excitations greater than 0.084554
Printed all double excitations greater than 0.181247
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2932 %
Double Excitation Contribution : 6.7068 %
||T1||/||T2|| : 3.7296
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 90 | | 0.945503 |
+-----------------------------------------------------------------------------+
| 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.156660 |
| 4 1 6 1 | 7 20 1 2 | 88 47 | 31756 | 0.063507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.193177
Printed all double excitations greater than 0.051795
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1082790776 2.9464235812
2 0.5345210753 14.5450583470
3 0.6908461871 18.7988810285
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.201959671237120
@@ 7 2 -198.775717673538338
@@ 7 3 -198.619392561642314
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2951 %
Double Excitation Contribution (+/-): 0.1349 % / 3.5700 %
||T1||/||T2|| : 5.0981
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 39 | | 0.972591 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.169392 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.196260
Printed all double excitations greater than 0.038496
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.3945 %
Double Excitation Contribution (+/-): 2.0574 % / 62.5481 %
||T1||/||T2|| : 0.7402
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 91 | | -0.219825 |
| 1 7 | 4 1 | 93 | | -0.122906 |
| 5 3 | 1 1 | 39 | | 0.518154 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.752696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9479
Printed all single excitations greater than 0.118986
Printed all double excitations greater than 0.160755
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8646 %
Double Excitation Contribution (+/-): 0.4646 % / 1.6708 %
||T1||/||T2|| : 6.7698
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 90 | | 0.952950 |
| 5 3 | 2 1 | 40 | | 0.230656 |
+-----------------------------------------------------------------------------+
| 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.076794 |
| 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.047432 |
| 4 1 6 1 | 7 20 1 2 | 88 47 | (-) 31756 | 0.037768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.197853
Printed all double excitations greater than 0.029226
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 50936
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3052203842 8.3054691420
2 0.7706180331 20.9695833766
3 0.8072545906 21.9665148206
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -199.005018364631809
@@ 8 2 -198.539620715735936
@@ 8 3 -198.502984158171017
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0699 %
Double Excitation Contribution : 99.9301 %
||T1||/||T2|| : 0.0264
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.014990 |
| 3 6 | 1 1 | 55 | | -0.014990 |
| 6 3 | 1 1 | 32 | | -0.008971 |
| 7 2 | 1 1 | 17 | | 0.008971 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.698233 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.698233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.005286
Printed all double excitations greater than 0.199930
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.7698 %
Double Excitation Contribution : 93.2302 %
||T1||/||T2|| : 0.2695
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.177143 |
| 3 6 | 1 1 | 55 | | 0.177143 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.648656 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | 0.648656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9509
Printed all single excitations greater than 0.052037
Printed all double excitations greater than 0.193112
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.9665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0726 %
Double Excitation Contribution : 7.9274 %
||T1||/||T2|| : 3.4080
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.670626 |
| 3 6 | 1 1 | 55 | | 0.670627 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.118257 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.118257 |
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | -0.089020 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.089020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.191909
Printed all double excitations greater than 0.056311
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 101788
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3068510175 8.3498409338
2 0.6872253871 18.7003540463
3 0.7893295652 21.4787500677
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -199.003387731240622
@@ 8 2 -198.623013361725071
@@ 8 3 -198.520909183561571
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2786 %
Double Excitation Contribution (+/-): 0.0753 % / 99.6461 %
||T1||/||T2|| : 0.0529
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | -0.030039 |
| 3 6 | 1 1 | 55 | | -0.030039 |
| 6 3 | 1 1 | 32 | | 0.017700 |
| 7 2 | 1 1 | 17 | | 0.017700 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.697283 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.697283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.010557
Printed all double excitations greater than 0.199721
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.1458 %
Double Excitation Contribution (+/-): 0.1055 % / 96.7487 %
||T1||/||T2|| : 0.1802
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | -0.112984 |
| 3 6 | 1 1 | 55 | | 0.112984 |
| 6 3 | 1 1 | 32 | | -0.048604 |
| 7 2 | 1 1 | 17 | | 0.048604 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.662361 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.662361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9527
Printed all single excitations greater than 0.035473
Printed all double excitations greater than 0.196829
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0825 %
Double Excitation Contribution (+/-): 0.4244 % / 1.4931 %
||T1||/||T2|| : 7.1519
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.684130 |
| 3 6 | 1 1 | 55 | | 0.684130 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.058496 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.058496 |
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.035063 |
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.035063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.198073
Printed all double excitations greater than 0.027695
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 142
Number of t2 amplitudes : 54733
Total number of amplitudes in ccsd : 54875
Iter. 1: Coupled cluster RSTAR energy : -199.3102387487902547
Iter. 1: Coupled cluster CC3 energy : -199.3410382432392680
Iter. 2: Coupled cluster CC3 energy : -199.3375402832797647
Iter. 3: Coupled cluster CC3 energy : -199.3412261615853254
Iter. 4: Coupled cluster CC3 energy : -199.3416530745253397
Iter. 5: Coupled cluster CC3 energy : -199.3416100645843585
Iter. 6: Coupled cluster CC3 energy : -199.3416478080383740
Iter. 7: Coupled cluster CC3 energy : -199.3416386305371759
Iter. 8: Coupled cluster CC3 energy : -199.3416291403292462
Iter. 9: Coupled cluster CC3 energy : -199.3416334407233421
Iter. 10: Coupled cluster CC3 energy : -199.3416316475586143
Iter. 11: Coupled cluster CC3 energy : -199.3416333942667791
Iter. 12: Coupled cluster CC3 energy : -199.3416334596122113
Iter. 13: Coupled cluster CC3 energy : -199.3416336868152996
Iter. 14: Coupled cluster CC3 energy : -199.3416332818984245
Iter. 15: Coupled cluster CC3 energy : -199.3416333801422695
Iter. 16: Coupled cluster CC3 energy : -199.3416334586187588
Iter. 17: Coupled cluster CC3 energy : -199.3416334917792483
Iter. 18: Coupled cluster CC3 energy : -199.3416334911737522
CC3 energy converged to within 0.10D-07 is -199.341633491174
Final 2-norm of the CC vector function: 6.30267131D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.7042855393
Total RSTAR energy: -199.3102387488
Total CC3 energy: -199.3416334912
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54875
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.656738
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1480699898 4.0291893815
2 0.1530218127 4.1639353378
3 0.5243187695 14.2674394848
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -199.193563501405919
@@ 1 2 -199.188611678477514
@@ 1 3 -198.817314721694970
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0608 %
Double Excitation Contribution : 99.9392 %
||T1||/||T2|| : 0.0247
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | -0.010099 |
| 3 3 | 1 1 | 70 | | 0.010099 |
| 6 6 | 1 1 | 113 | | 0.011239 |
| 6 6 | 5 1 | 117 | | 0.004956 |
| 7 7 | 1 1 | 128 | | -0.011239 |
| 7 7 | 5 1 | 132 | | -0.004956 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.570184 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.570184 |
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.387173 |
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.387173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.004930
Printed all double excitations greater than 0.199939
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.1639 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0842 %
Double Excitation Contribution : 99.9158 %
||T1||/||T2|| : 0.0290
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | 0.010490 |
| 3 3 | 1 1 | 70 | | 0.010490 |
| 5 5 | 1 1 | 85 | | 0.013913 |
| 6 6 | 1 1 | 113 | | -0.011502 |
| 7 7 | 1 1 | 128 | | -0.011502 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.555791 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.555791 |
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.406931 |
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.406931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.005805
Printed all double excitations greater than 0.199916
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.2312 %
Double Excitation Contribution : 91.7688 %
||T1||/||T2|| : 0.2995
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 29 | | -0.113145 |
| 1 1 | 4 2 | 31 | | -0.093524 |
| 5 5 | 1 1 | 85 | | -0.230800 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.197278 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.197278 |
| 5 5 1 1 | 1 1 2 2 | 29 29 | 27730 | -0.756669 |
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.301575 |
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.301575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9524
Printed all single excitations greater than 0.057380
Printed all double excitations greater than 0.191592
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= 0.524319
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.151940 4.134493
2 0.156760 4.265662
3 0.529728 14.414633
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= 0.529728
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.151786 4.130317
2 0.156614 4.261692
3 0.529517 14.408884
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= 0.529517
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.151792 4.130477
2 0.156620 4.261847
3 0.529524 14.409072
Converged root to diff. -0.000007 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -198.812109832957219
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0622 %
Double Excitation Contribution : 99.9378 %
||T1||/||T2|| : 0.0250
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | -0.010281 |
| 3 3 | 1 1 | 70 | | 0.010281 |
| 6 6 | 1 1 | 113 | | 0.011394 |
| 7 7 | 1 1 | 128 | | -0.011394 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.568927 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.568927 |
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.388793 |
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.388793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.004990
Printed all double excitations greater than 0.199938
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.2618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0858 %
Double Excitation Contribution : 99.9142 %
||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 2 | 1 1 | 55 | | 0.010671 |
| 3 3 | 1 1 | 70 | | 0.010671 |
| 5 5 | 1 1 | 85 | | 0.013916 |
| 6 6 | 1 1 | 113 | | -0.011659 |
| 7 7 | 1 1 | 128 | | -0.011659 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.555053 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.555053 |
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.407748 |
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.407748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.005857
Printed all double excitations greater than 0.199914
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4091 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.4991 %
Double Excitation Contribution : 91.5009 %
||T1||/||T2|| : 0.3048
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 29 | | -0.116053 |
| 1 1 | 4 2 | 31 | | -0.095251 |
| 5 5 | 1 1 | 85 | | -0.233935 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 2 | 29 29 | 27730 | -0.766524 |
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.290948 |
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.290948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9133
Printed all single excitations greater than 0.058306
Printed all double excitations greater than 0.191312
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= 0.156620
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161551 4.396036
2 0.166090 4.519547
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= 0.166090
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161322 4.389787
2 0.165868 4.513491
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= 0.165868
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161327 4.389931
2 0.165873 4.513632
Converged root to diff. -0.000005 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -199.175760562970737
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3899 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0660 %
Double Excitation Contribution : 99.9340 %
||T1||/||T2|| : 0.0257
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | -0.010719 |
| 3 3 | 1 1 | 70 | | 0.010719 |
| 6 6 | 1 1 | 113 | | 0.011775 |
| 7 7 | 1 1 | 128 | | -0.011775 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.566157 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.566157 |
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.392314 |
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.392314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.005136
Printed all double excitations greater than 0.199934
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.5136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0896 %
Double Excitation Contribution : 99.9104 %
||T1||/||T2|| : 0.0299
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | 0.011106 |
| 3 3 | 1 1 | 70 | | 0.011106 |
| 5 5 | 1 1 | 85 | | 0.013981 |
| 6 6 | 1 1 | 113 | | -0.012007 |
| 7 7 | 1 1 | 128 | | -0.012007 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.553399 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.553399 |
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.409570 |
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.409570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.005986
Printed all double excitations greater than 0.199910
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.161327
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161436 4.392899
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.161436
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161433 4.392828
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -199.180200017234313
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3928 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0660 %
Double Excitation Contribution : 99.9340 %
||T1||/||T2|| : 0.0257
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | -0.010726 |
| 3 3 | 1 1 | 70 | | 0.010726 |
| 6 6 | 1 1 | 113 | | 0.011783 |
| 7 7 | 1 1 | 128 | | -0.011783 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.566152 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.566152 |
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.392319 |
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.392319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.005139
Printed all double excitations greater than 0.199934
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 109608
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.836521
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7899209934 21.4948436473
2 0.7982993302 21.7228297890
3 0.8109909949 22.0681875523
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.551712497758814
@@ 1 2 -198.543334160959802
@@ 1 3 -198.530642496300857
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.4948 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.0943 %
Double Excitation Contribution (+/-): 7.9425 % / 15.9632 %
||T1||/||T2|| : 1.7841
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | 0.339214 |
| 3 3 | 1 1 | 70 | | 0.339214 |
| 5 5 | 1 1 | 85 | | 0.648277 |
| 6 6 | 1 1 | 113 | | 0.177241 |
| 7 7 | 1 1 | 128 | | 0.177241 |
+-----------------------------------------------------------------------------+
| 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | 0.190651 |
| 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | -0.159989 |
| 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | 0.190651 |
| 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | -0.159989 |
| 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | -0.180297 |
| 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | -0.180297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9498
Printed all single excitations greater than 0.174464
Printed all double excitations greater than 0.097787
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.7228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.4840 %
Double Excitation Contribution (+/-): 4.1774 % / 14.3386 %
||T1||/||T2|| : 2.0978
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | 0.540763 |
| 3 3 | 1 1 | 70 | | 0.540763 |
| 5 5 | 1 1 | 85 | | 0.234844 |
| 6 6 | 1 1 | 113 | | 0.278098 |
| 7 7 | 1 1 | 128 | | 0.278098 |
+-----------------------------------------------------------------------------+
| 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | -0.133091 |
| 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | 0.166879 |
| 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | -0.133091 |
| 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | 0.166879 |
| 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | 0.162980 |
| 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | 0.162980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.180537
Printed all double excitations greater than 0.086060
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8723 %
Double Excitation Contribution (+/-): 1.4319 % / 4.6959 %
||T1||/||T2|| : 3.9140
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.642977 |
| 2 2 | 1 1 | 55 | | 0.269676 |
| 3 3 | 1 1 | 70 | | 0.269676 |
| 5 5 | 1 1 | 85 | | -0.565044 |
+-----------------------------------------------------------------------------+
| 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | 0.071253 |
| 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | 0.071253 |
| 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | -0.099405 |
| 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | 0.071012 |
| 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | -0.079395 |
| 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | -0.079395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.193775
Printed all double excitations greater than 0.049508
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= 0.810991
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.790403 21.507949
2 0.798701 21.733764
3 0.811199 22.073854
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= 0.811199
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.790399 21.507864
2 0.798699 21.733693
3 0.811198 22.073823
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -198.530435384850591
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.5079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.7955 %
Double Excitation Contribution (+/-): 7.0130 % / 14.1915 %
||T1||/||T2|| : 1.9277
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | 0.354421 |
| 3 3 | 1 1 | 70 | | 0.354421 |
| 5 5 | 1 1 | 85 | | 0.648035 |
| 6 6 | 1 1 | 113 | | 0.185123 |
| 7 7 | 1 1 | 128 | | 0.185123 |
+-----------------------------------------------------------------------------+
| 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | 0.178582 |
| 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | -0.147748 |
| 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | 0.178582 |
| 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | -0.147748 |
| 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | -0.167384 |
| 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | -0.167384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9504
Printed all single excitations greater than 0.177534
Printed all double excitations greater than 0.092097
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.7337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.7762 %
Double Excitation Contribution (+/-): 4.7094 % / 15.5144 %
||T1||/||T2|| : 1.9861
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | 0.540271 |
| 3 3 | 1 1 | 70 | | 0.540271 |
| 5 5 | 1 1 | 85 | | 0.198057 |
| 6 6 | 1 1 | 113 | | 0.277550 |
| 7 7 | 1 1 | 128 | | 0.277550 |
+-----------------------------------------------------------------------------+
| 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | -0.142175 |
| 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | 0.175131 |
| 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | -0.142175 |
| 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | 0.175131 |
| 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | 0.171776 |
| 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | 0.171776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.178635
Printed all double excitations greater than 0.089942
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5909 %
Double Excitation Contribution (+/-): 1.5219 % / 4.8872 %
||T1||/||T2|| : 3.8214
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.643827 |
| 2 2 | 1 1 | 55 | | 0.265907 |
| 3 3 | 1 1 | 70 | | 0.265907 |
| 5 5 | 1 1 | 85 | | -0.566106 |
+-----------------------------------------------------------------------------+
| 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | 0.074374 |
| 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | -0.053004 |
| 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | 0.074374 |
| 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | -0.053004 |
| 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | -0.099476 |
| 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | 0.071073 |
| 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | -0.082923 |
| 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | -0.082923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.193485
Printed all double excitations greater than 0.050633
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= 0.798699
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.790621 21.513886
2 0.798902 21.739236
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= 0.798902
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.790618 21.513821
2 0.798900 21.739186
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -198.542733081389656
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.5138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.0044 %
Double Excitation Contribution (+/-): 6.5897 % / 13.4058 %
||T1||/||T2|| : 2.0003
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | 0.361380 |
| 3 3 | 1 1 | 70 | | 0.361380 |
| 5 5 | 1 1 | 85 | | 0.647483 |
| 6 6 | 1 1 | 113 | | 0.188775 |
| 7 7 | 1 1 | 128 | | 0.188775 |
+-----------------------------------------------------------------------------+
| 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | 0.172819 |
| 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | -0.142006 |
| 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | 0.172819 |
| 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | -0.142006 |
| 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | 0.089582 |
| 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | -0.161341 |
| 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | -0.161341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.178890
Printed all double excitations greater than 0.089433
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.7392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.9181 %
Double Excitation Contribution (+/-): 4.9846 % / 16.0974 %
||T1||/||T2|| : 1.9348
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | 0.539661 |
| 3 3 | 1 1 | 70 | | 0.539661 |
| 5 5 | 1 1 | 85 | | 0.179023 |
| 6 6 | 1 1 | 113 | | 0.277013 |
| 7 7 | 1 1 | 128 | | 0.277013 |
+-----------------------------------------------------------------------------+
| 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | -0.146656 |
| 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | 0.179013 |
| 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | -0.146656 |
| 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | 0.179013 |
| 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | 0.175984 |
| 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | 0.175984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.177672
Printed all double excitations greater than 0.091830
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.790618
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.790757 21.517593
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.790757
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.790756 21.517575
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -198.550877125970516
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.5176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.7826 %
Double Excitation Contribution (+/-): 6.3202 % / 12.8972 %
||T1||/||T2|| : 2.0503
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | 0.365688 |
| 3 3 | 1 1 | 70 | | 0.365688 |
| 5 5 | 1 1 | 85 | | 0.647203 |
| 6 6 | 1 1 | 113 | | 0.190975 |
| 7 7 | 1 1 | 128 | | 0.190975 |
+-----------------------------------------------------------------------------+
| 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | 0.169038 |
| 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | -0.138149 |
| 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | 0.169038 |
| 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | -0.138149 |
| 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | 0.089543 |
| 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | -0.157280 |
| 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | -0.157280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9550
Printed all single excitations greater than 0.179758
Printed all double excitations greater than 0.087675
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.762418
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0669108895 1.8207379221
2 0.5191590425 14.1270361722
3 0.7582511850 20.6330643237
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.274722601671954
@@ 2 2 -198.822474448648052
@@ 2 3 -198.583382306135348
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.8207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.1575 %
Double Excitation Contribution : 19.8425 %
||T1||/||T2|| : 2.0099
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | 0.888931 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.412409 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.179061
Printed all double excitations greater than 0.089090
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.6188 %
Double Excitation Contribution : 84.3812 %
||T1||/||T2|| : 0.4302
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 32 | | -0.084366 |
| 5 6 | 1 1 | 81 | | 0.375363 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | -0.878698 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.079041
Printed all double excitations greater than 0.183719
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.6331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.1854 %
Double Excitation Contribution : 11.8146 %
||T1||/||T2|| : 2.7321
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.800971 |
| 5 6 | 2 1 | 82 | | 0.482632 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | 0.139962 |
| 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.203927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.187814
Printed all double excitations greater than 0.068745
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= 0.758251
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.066936 1.821421
2 0.519308 14.131083
3 0.758258 20.633240
Converged root to diff. -0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -198.583375832589269
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.8214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.1660 %
Double Excitation Contribution : 19.8340 %
||T1||/||T2|| : 2.0104
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | 0.888979 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.412306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.179071
Printed all double excitations greater than 0.089071
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.6152 %
Double Excitation Contribution : 84.3848 %
||T1||/||T2|| : 0.4302
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 32 | | -0.084392 |
| 5 6 | 1 1 | 81 | | 0.375306 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | -0.878705 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.079032
Printed all double excitations greater than 0.183722
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.6332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.1912 %
Double Excitation Contribution : 11.8088 %
||T1||/||T2|| : 2.7328
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.801016 |
| 5 6 | 2 1 | 82 | | 0.482620 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | 0.139938 |
| 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.203858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.187820
Printed all double excitations greater than 0.068728
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= 0.519308
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.068316 1.858962
2 0.527295 14.348434
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= 0.527295
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.068270 1.857725
2 0.527048 14.341703
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= 0.527048
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.068272 1.857784
2 0.527054 14.341862
Converged root to diff. -0.000006 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.814579748747377
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.8578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.6120 %
Double Excitation Contribution : 19.3880 %
||T1||/||T2|| : 2.0391
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | 0.891477 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.407133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.179568
Printed all double excitations greater than 0.088064
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.4529 %
Double Excitation Contribution : 84.5471 %
||T1||/||T2|| : 0.4275
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 32 | | -0.086303 |
| 5 6 | 1 1 | 81 | | 0.372297 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | -0.878800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.078620
Printed all double excitations greater than 0.183899
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.068272
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.070589 1.920832
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.070589
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.070579 1.920551
Converged root to diff. 0.000010 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -199.271054529577839
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.9206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.3172 %
Double Excitation Contribution : 18.6828 %
||T1||/||T2|| : 2.0863
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | 0.895412 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.398805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.180352
Printed all double excitations greater than 0.086447
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.729593
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0430991495 1.1727875171
2 0.4448983184 12.1062990755
3 0.7235732536 19.6894298078
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.298534341638089
@@ 2 2 -198.896735172805819
@@ 2 3 -198.618060237572564
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.1728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8052 %
Double Excitation Contribution (+/-): 0.1671 % / 4.0277 %
||T1||/||T2|| : 4.7790
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | 0.969583 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.178330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.195760
Printed all double excitations greater than 0.040962
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1063 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.0683 %
Double Excitation Contribution (+/-): 2.9486 % / 66.9831 %
||T1||/||T2|| : 0.6557
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 32 | | -0.144742 |
| 5 6 | 1 1 | 81 | | 0.506845 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | 0.788493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9485
Printed all single excitations greater than 0.109669
Printed all double excitations greater than 0.167250
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8895 %
Double Excitation Contribution (+/-): 0.4082 % / 3.7023 %
||T1||/||T2|| : 4.8299
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | -0.783142 |
| 5 6 | 2 1 | 82 | | -0.572961 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 15 2 1 | 20 99 | (-) 11388 | -0.112852 |
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | -0.064899 |
| 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | 0.081845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.195846
Printed all double excitations greater than 0.040549
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= 0.723573
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.043120 1.173344
2 0.445126 12.112507
3 0.723581 19.689635
Converged root to diff. -0.000008 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -198.618052700333664
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.1733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8080 %
Double Excitation Contribution (+/-): 0.1671 % / 4.0249 %
||T1||/||T2|| : 4.7807
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | 0.969598 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.178251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.195763
Printed all double excitations greater than 0.040949
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.0649 %
Double Excitation Contribution (+/-): 2.9489 % / 66.9862 %
||T1||/||T2|| : 0.6557
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 32 | | -0.144834 |
| 5 6 | 1 1 | 81 | | 0.506769 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | 0.788486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9484
Printed all single excitations greater than 0.109663
Printed all double excitations greater than 0.167254
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8920 %
Double Excitation Contribution (+/-): 0.4079 % / 3.7001 %
||T1||/||T2|| : 4.8314
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | -0.783170 |
| 5 6 | 2 1 | 82 | | -0.572947 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 15 2 1 | 20 99 | (-) 11388 | -0.112823 |
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | -0.064879 |
| 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | 0.081807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.195849
Printed all double excitations greater than 0.040536
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= 0.445126
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.044308 1.205682
2 0.454831 12.376594
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= 0.454831
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.044270 1.204658
2 0.454519 12.368100
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= 0.454519
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.044271 1.204674
2 0.454529 12.368361
Converged root to diff. -0.000010 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.887104586885471
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.2047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9303 %
Double Excitation Contribution (+/-): 0.1665 % / 3.9032 %
||T1||/||T2|| : 4.8551
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | 0.970254 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.175149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.195888
Printed all double excitations greater than 0.040347
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.9029 %
Double Excitation Contribution (+/-): 2.9605 % / 67.1366 %
||T1||/||T2|| : 0.6531
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 32 | | -0.149110 |
| 5 6 | 1 1 | 81 | | 0.503049 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | 0.788459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9471
Printed all single excitations greater than 0.109367
Printed all double excitations greater than 0.167448
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.044271
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.045818 1.246765
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.045818
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.045817 1.246745
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -199.295816460535804
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.2467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0763 %
Double Excitation Contribution (+/-): 0.1658 % / 3.7579 %
||T1||/||T2|| : 4.9484
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | 0.971033 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.171357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.196037
Printed all double excitations greater than 0.039617
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.762418
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0669108895 1.8207379221
2 0.5191590425 14.1270361722
3 0.7582511850 20.6330643237
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.274722601671954
@@ 3 2 -198.822474448648052
@@ 3 3 -198.583382306135348
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.8207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.1575 %
Double Excitation Contribution : 19.8425 %
||T1||/||T2|| : 2.0099
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | 0.888931 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.412409 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.179061
Printed all double excitations greater than 0.089090
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.6188 %
Double Excitation Contribution : 84.3812 %
||T1||/||T2|| : 0.4302
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 40 | | -0.084366 |
| 5 7 | 1 1 | 89 | | 0.375363 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | -0.878698 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.079041
Printed all double excitations greater than 0.183719
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.6331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.1854 %
Double Excitation Contribution : 11.8146 %
||T1||/||T2|| : 2.7321
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.800971 |
| 5 7 | 2 1 | 90 | | 0.482632 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | 0.139962 |
| 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.203927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.187814
Printed all double excitations greater than 0.068745
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= 0.758251
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.066936 1.821421
2 0.519308 14.131083
3 0.758258 20.633240
Converged root to diff. -0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -198.583375832589269
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.8214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.1660 %
Double Excitation Contribution : 19.8340 %
||T1||/||T2|| : 2.0104
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | 0.888979 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.412306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.179071
Printed all double excitations greater than 0.089071
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.6152 %
Double Excitation Contribution : 84.3848 %
||T1||/||T2|| : 0.4302
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 40 | | -0.084392 |
| 5 7 | 1 1 | 89 | | 0.375306 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | -0.878705 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.079032
Printed all double excitations greater than 0.183722
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.6332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.1912 %
Double Excitation Contribution : 11.8088 %
||T1||/||T2|| : 2.7328
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.801016 |
| 5 7 | 2 1 | 90 | | 0.482620 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | 0.139938 |
| 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.203858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.187820
Printed all double excitations greater than 0.068728
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= 0.519308
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.068316 1.858962
2 0.527295 14.348434
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= 0.527295
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.068270 1.857725
2 0.527048 14.341703
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= 0.527048
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.068272 1.857784
2 0.527054 14.341862
Converged root to diff. -0.000006 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.814579748747377
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.8578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.6120 %
Double Excitation Contribution : 19.3880 %
||T1||/||T2|| : 2.0391
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | 0.891477 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.407133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.179568
Printed all double excitations greater than 0.088064
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.4529 %
Double Excitation Contribution : 84.5471 %
||T1||/||T2|| : 0.4275
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 40 | | -0.086303 |
| 5 7 | 1 1 | 89 | | 0.372297 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | -0.878800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.078620
Printed all double excitations greater than 0.183899
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.068272
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.070589 1.920832
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.070589
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.070579 1.920551
Converged root to diff. 0.000010 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -199.271054529577810
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.9206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.3172 %
Double Excitation Contribution : 18.6828 %
||T1||/||T2|| : 2.0863
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | 0.895412 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.398805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.180352
Printed all double excitations greater than 0.086447
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.729593
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0430991495 1.1727875171
2 0.4448983184 12.1062990755
3 0.7235732536 19.6894298078
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.298534341638089
@@ 3 2 -198.896735172805819
@@ 3 3 -198.618060237572536
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.1728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8052 %
Double Excitation Contribution (+/-): 0.1671 % / 4.0277 %
||T1||/||T2|| : 4.7790
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | 0.969583 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.178330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.195760
Printed all double excitations greater than 0.040962
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1063 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.0683 %
Double Excitation Contribution (+/-): 2.9486 % / 66.9831 %
||T1||/||T2|| : 0.6557
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 40 | | -0.144742 |
| 5 7 | 1 1 | 89 | | 0.506845 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | 0.788493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9485
Printed all single excitations greater than 0.109669
Printed all double excitations greater than 0.167250
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8895 %
Double Excitation Contribution (+/-): 0.4082 % / 3.7023 %
||T1||/||T2|| : 4.8299
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | -0.783142 |
| 5 7 | 2 1 | 90 | | -0.572961 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 24 24 1 1 | 112 108 | (-) 12524 | -0.112852 |
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | -0.064899 |
| 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | 0.081845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.195846
Printed all double excitations greater than 0.040549
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= 0.723573
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.043120 1.173344
2 0.445126 12.112507
3 0.723581 19.689635
Converged root to diff. -0.000008 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -198.618052700333664
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.1733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8080 %
Double Excitation Contribution (+/-): 0.1671 % / 4.0249 %
||T1||/||T2|| : 4.7807
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | 0.969598 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.178251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.195763
Printed all double excitations greater than 0.040949
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.0649 %
Double Excitation Contribution (+/-): 2.9489 % / 66.9862 %
||T1||/||T2|| : 0.6557
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 40 | | -0.144834 |
| 5 7 | 1 1 | 89 | | 0.506769 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | 0.788486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9484
Printed all single excitations greater than 0.109663
Printed all double excitations greater than 0.167254
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8920 %
Double Excitation Contribution (+/-): 0.4079 % / 3.7001 %
||T1||/||T2|| : 4.8314
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | -0.783170 |
| 5 7 | 2 1 | 90 | | -0.572947 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 24 24 1 1 | 112 108 | (-) 12524 | -0.112823 |
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | -0.064879 |
| 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | 0.081807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.195849
Printed all double excitations greater than 0.040536
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= 0.445126
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.044308 1.205682
2 0.454831 12.376594
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= 0.454831
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.044270 1.204658
2 0.454519 12.368100
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= 0.454519
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.044271 1.204674
2 0.454529 12.368361
Converged root to diff. -0.000010 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.887104586885471
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.2047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9303 %
Double Excitation Contribution (+/-): 0.1665 % / 3.9032 %
||T1||/||T2|| : 4.8551
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | 0.970254 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.175149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.195888
Printed all double excitations greater than 0.040347
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.9029 %
Double Excitation Contribution (+/-): 2.9605 % / 67.1366 %
||T1||/||T2|| : 0.6531
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 40 | | -0.149110 |
| 5 7 | 1 1 | 89 | | 0.503049 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | 0.788459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9471
Printed all single excitations greater than 0.109367
Printed all double excitations greater than 0.167448
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.044271
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.045818 1.246765
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.045818
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.045817 1.246745
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -199.295816460535775
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.2467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0763 %
Double Excitation Contribution (+/-): 0.1658 % / 3.7579 %
||T1||/||T2|| : 4.9484
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | 0.971033 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.171357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.196037
Printed all double excitations greater than 0.039617
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 50936
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.859345
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1416329241 3.8540279157
2 0.5163887868 14.0516536802
3 0.8076917562 21.9784107003
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -199.200000567029434
@@ 4 2 -198.825244704340605
@@ 4 3 -198.533941735005811
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0297 %
Double Excitation Contribution : 99.9703 %
||T1||/||T2|| : 0.0173
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.006993 |
| 3 2 | 1 1 | 17 | | -0.006993 |
| 6 7 | 1 1 | 70 | | 0.007832 |
| 6 7 | 5 1 | 74 | | 0.003552 |
| 7 6 | 1 1 | 55 | | 0.007832 |
| 7 6 | 5 1 | 59 | | 0.003552 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.819686 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.549778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.003450
Printed all double excitations greater than 0.199970
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0768 %
Double Excitation Contribution : 99.9232 %
||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 3 | 1 1 | 32 | | -0.015781 |
| 3 2 | 1 1 | 17 | | -0.015781 |
| 6 7 | 1 1 | 70 | | -0.008440 |
| 7 6 | 1 1 | 55 | | -0.008440 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.543857 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.811828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.005542
Printed all double excitations greater than 0.199923
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.9784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1734 %
Double Excitation Contribution : 99.8266 %
||T1||/||T2|| : 0.0417
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.024946 |
| 3 2 | 1 1 | 17 | | -0.024946 |
| 6 7 | 1 1 | 70 | | 0.014811 |
| 7 6 | 1 1 | 55 | | -0.014811 |
+-----------------------------------------------------------------------------+
| 8 1 6 2 | 1 9 1 1 | 81 39 | 4489 | 0.472646 |
| 4 5 2 6 | 1 9 1 1 | 31 89 | 10239 | -0.472646 |
| 4 5 6 2 | 1 9 1 1 | 82 39 | 29874 | 0.494010 |
| 8 1 2 6 | 1 9 1 1 | 31 90 | 35739 | -0.494010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.008329
Printed all double excitations greater than 0.199827
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= 0.807692
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143339 3.900462
2 0.520972 14.176366
3 0.809548 22.028922
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= 0.809548
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143279 3.898816
2 0.520810 14.171974
3 0.809482 22.027137
Converged root to diff. 0.000066 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -198.532151089389771
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0301 %
Double Excitation Contribution : 99.9699 %
||T1||/||T2|| : 0.0174
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.007058 |
| 3 2 | 1 1 | 17 | | -0.007058 |
| 6 7 | 1 1 | 70 | | 0.007895 |
| 6 7 | 5 1 | 74 | | 0.003550 |
| 7 6 | 1 1 | 55 | | 0.007895 |
| 7 6 | 5 1 | 59 | | 0.003550 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.818798 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.551019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.003472
Printed all double excitations greater than 0.199970
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0804 %
Double Excitation Contribution : 99.9196 %
||T1||/||T2|| : 0.0284
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.016169 |
| 3 2 | 1 1 | 17 | | -0.016169 |
| 6 7 | 1 1 | 70 | | -0.008706 |
| 7 6 | 1 1 | 55 | | -0.008706 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.544698 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.810649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.005670
Printed all double excitations greater than 0.199920
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1897 %
Double Excitation Contribution : 99.8103 %
||T1||/||T2|| : 0.0436
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.026208 |
| 3 2 | 1 1 | 17 | | -0.026208 |
| 6 7 | 1 1 | 70 | | 0.015353 |
| 7 6 | 1 1 | 55 | | -0.015353 |
+-----------------------------------------------------------------------------+
| 8 1 6 2 | 1 9 1 1 | 81 39 | 4489 | 0.472928 |
| 4 5 2 6 | 1 9 1 1 | 31 89 | 10239 | -0.472928 |
| 4 5 6 2 | 1 9 1 1 | 82 39 | 29874 | 0.493563 |
| 8 1 2 6 | 1 9 1 1 | 31 90 | 35739 | -0.493563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.008711
Printed all double excitations greater than 0.199810
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= 0.520810
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152038 4.137176
2 0.543187 14.780857
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= 0.543187
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.151403 4.119878
2 0.541625 14.738355
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= 0.541625
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.151447 4.121091
2 0.541734 14.741345
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= 0.541734
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.151444 4.121005
2 0.541727 14.741134
Converged root to diff. 0.000008 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.799906784671833
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0318 %
Double Excitation Contribution : 99.9682 %
||T1||/||T2|| : 0.0178
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.007350 |
| 3 2 | 1 1 | 17 | | -0.007350 |
| 6 7 | 1 1 | 70 | | 0.008142 |
| 7 6 | 1 1 | 55 | | 0.008142 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.814844 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.556477 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.003568
Printed all double excitations greater than 0.199968
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0993 %
Double Excitation Contribution : 99.9007 %
||T1||/||T2|| : 0.0315
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.018099 |
| 3 2 | 1 1 | 17 | | -0.018099 |
| 6 7 | 1 1 | 70 | | -0.009994 |
| 7 6 | 1 1 | 55 | | -0.009994 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.548279 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.805316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.006303
Printed all double excitations greater than 0.199901
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.151444
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161675 4.399402
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.161675
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161428 4.392669
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.161428
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161434 4.392832
Converged root to diff. -0.000006 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -199.180199864339926
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3928 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0338 %
Double Excitation Contribution : 99.9662 %
||T1||/||T2|| : 0.0184
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.007679 |
| 3 2 | 1 1 | 17 | | -0.007679 |
| 6 7 | 1 1 | 70 | | 0.008434 |
| 7 6 | 1 1 | 55 | | 0.008434 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.810827 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.561935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.003679
Printed all double excitations greater than 0.199966
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 101788
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.836523
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1346737453 3.6646590252
2 0.4334241833 11.7940719779
3 0.7947092338 21.6251382965
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -199.206959745915441
@@ 4 2 -198.908209307866031
@@ 4 3 -198.546924257361525
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1135 %
Double Excitation Contribution (+/-): 0.0783 % / 99.8082 %
||T1||/||T2|| : 0.0337
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.012755 |
| 3 2 | 1 1 | 17 | | -0.012755 |
| 6 7 | 1 1 | 70 | | -0.015820 |
| 6 7 | 5 1 | 74 | | -0.007350 |
| 7 6 | 1 1 | 55 | | 0.015820 |
| 7 6 | 5 1 | 59 | | 0.007350 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.854803 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.491400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.006738
Printed all double excitations greater than 0.199886
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2180 %
Double Excitation Contribution (+/-): 0.0901 % / 99.6918 %
||T1||/||T2|| : 0.0467
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.026969 |
| 3 2 | 1 1 | 17 | | -0.026969 |
| 6 7 | 1 1 | 70 | | 0.011731 |
| 7 6 | 1 1 | 55 | | -0.011731 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.485435 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.847857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.009339
Printed all double excitations greater than 0.199782
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.6251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0454 %
Double Excitation Contribution (+/-): 31.6232 % / 68.3314 %
||T1||/||T2|| : 0.0213
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 7 1 | 38 | | 0.004616 |
| 3 2 | 7 1 | 23 | | 0.004616 |
| 6 7 | 1 1 | 70 | | -0.012953 |
| 7 6 | 1 1 | 55 | | -0.012954 |
+-----------------------------------------------------------------------------+
| 8 1 6 2 | 1 9 1 1 | 81 39 | (+) 4489 | 0.387208 |
| 8 1 6 2 | 1 9 1 1 | 81 39 | (-) 4489 | 0.381209 |
| 4 5 2 6 | 1 9 1 1 | 31 89 | (+) 10239 | 0.387208 |
| 4 5 2 6 | 1 9 1 1 | 31 89 | (-) 10239 | -0.381241 |
| 4 5 6 2 | 1 9 1 1 | 82 39 | (-) 29874 | 0.403624 |
| 8 1 2 6 | 1 9 1 1 | 31 90 | (-) 35739 | -0.403590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.004263
Printed all double excitations greater than 0.199955
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= 0.794709
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136157 3.705029
2 0.437176 11.896157
3 0.796222 21.666306
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= 0.796222
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136104 3.703591
2 0.437042 11.892527
3 0.796168 21.664836
Converged root to diff. 0.000054 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -198.545465400901691
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7036 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1147 %
Double Excitation Contribution (+/-): 0.0781 % / 99.8072 %
||T1||/||T2|| : 0.0339
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.012854 |
| 3 2 | 1 1 | 17 | | -0.012854 |
| 6 7 | 1 1 | 70 | | -0.015923 |
| 6 7 | 5 1 | 74 | | -0.007345 |
| 7 6 | 1 1 | 55 | | 0.015923 |
| 7 6 | 5 1 | 59 | | 0.007345 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.853606 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.493385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.006773
Printed all double excitations greater than 0.199885
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2256 %
Double Excitation Contribution (+/-): 0.0902 % / 99.6843 %
||T1||/||T2|| : 0.0475
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.027458 |
| 3 2 | 1 1 | 17 | | -0.027458 |
| 6 7 | 1 1 | 70 | | 0.012087 |
| 7 6 | 1 1 | 55 | | -0.012087 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.487089 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.846413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.009499
Printed all double excitations greater than 0.199774
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.6648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0471 %
Double Excitation Contribution (+/-): 31.5484 % / 68.4045 %
||T1||/||T2|| : 0.0217
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 7 1 | 38 | | 0.004621 |
| 3 2 | 7 1 | 23 | | 0.004621 |
| 6 7 | 1 1 | 70 | | -0.013271 |
| 7 6 | 1 1 | 55 | | -0.013273 |
+-----------------------------------------------------------------------------+
| 8 1 6 2 | 1 9 1 1 | 81 39 | (+) 4489 | 0.386711 |
| 8 1 6 2 | 1 9 1 1 | 81 39 | (-) 4489 | 0.381587 |
| 4 5 2 6 | 1 9 1 1 | 31 89 | (+) 10239 | 0.386710 |
| 4 5 2 6 | 1 9 1 1 | 31 89 | (-) 10239 | -0.381624 |
| 4 5 6 2 | 1 9 1 1 | 82 39 | (-) 29874 | 0.403722 |
| 8 1 2 6 | 1 9 1 1 | 31 90 | (-) 35739 | -0.403682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.004342
Printed all double excitations greater than 0.199953
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= 0.437042
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147510 4.013943
2 0.464629 12.643185
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= 0.464629
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146708 3.992136
2 0.462762 12.592391
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= 0.462762
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146763 3.993620
2 0.462890 12.595867
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= 0.462890
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146759 3.993519
2 0.462881 12.595629
Converged root to diff. 0.000009 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.878752632386608
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1229 %
Double Excitation Contribution (+/-): 0.0769 % / 99.8003 %
||T1||/||T2|| : 0.0351
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.013541 |
| 3 2 | 1 1 | 17 | | -0.013541 |
| 6 7 | 1 1 | 70 | | -0.016586 |
| 6 7 | 5 1 | 74 | | -0.007314 |
| 7 6 | 1 1 | 55 | | 0.016586 |
| 7 6 | 5 1 | 59 | | 0.007314 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.845695 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.506241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.007011
Printed all double excitations greater than 0.199877
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2846 %
Double Excitation Contribution (+/-): 0.0902 % / 99.6252 %
||T1||/||T2|| : 0.0534
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.031019 |
| 3 2 | 1 1 | 17 | | -0.031019 |
| 6 7 | 1 1 | 70 | | 0.014642 |
| 7 6 | 1 1 | 55 | | -0.014642 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.497586 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.836692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.010670
Printed all double excitations greater than 0.199715
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.146759
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.155345 4.227144
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.155345
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.155128 4.221236
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.155128
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.155133 4.221386
Converged root to diff. -0.000006 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -199.186500422114847
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1291 %
Double Excitation Contribution (+/-): 0.0760 % / 99.7948 %
||T1||/||T2|| : 0.0360
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.014046 |
| 3 2 | 1 1 | 17 | | -0.014046 |
| 6 7 | 1 1 | 70 | | -0.017071 |
| 6 7 | 5 1 | 74 | | -0.007297 |
| 7 6 | 1 1 | 55 | | 0.017071 |
| 7 6 | 5 1 | 59 | | 0.007297 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.840516 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.514407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.007187
Printed all double excitations greater than 0.199871
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54417
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.806684
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4252291963 11.5710750387
2 0.5059650585 13.7680096031
3 0.5857050804 15.9378459771
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.916404294840191
@@ 5 2 -198.835668432694888
@@ 5 3 -198.755928410749618
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.4493 %
Double Excitation Contribution : 12.5507 %
||T1||/||T2|| : 2.6396
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.892644 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.092586 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.202669 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.202669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9421
Printed all single excitations greater than 0.187029
Printed all double excitations greater than 0.070854
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0797 %
Double Excitation Contribution : 99.9203 %
||T1||/||T2|| : 0.0282
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.015495 |
| 3 7 | 1 1 | 129 | | -0.015495 |
| 6 2 | 1 1 | 57 | | 0.009610 |
| 7 3 | 1 1 | 72 | | -0.009610 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.690168 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | -0.690168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.005646
Printed all double excitations greater than 0.199920
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.9375 %
Double Excitation Contribution : 91.0625 %
||T1||/||T2|| : 0.3133
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 1 | 1 | | 0.123694 |
| 5 1 | 1 2 | 29 | | 0.262501 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | -0.645219 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | -0.645219 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.059791
Printed all double excitations greater than 0.190853
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= 0.585705
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.430794 11.722490
2 0.523941 14.257171
3 0.600736 16.346854
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= 0.600736
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.430455 11.713278
2 0.522817 14.226562
3 0.599792 16.321178
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= 0.599792
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.430475 11.713810
2 0.522888 14.228507
3 0.599852 16.322803
Converged root to diff. -0.000060 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -198.741781489175111
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2187 %
Double Excitation Contribution : 11.7813 %
||T1||/||T2|| : 2.7364
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.893939 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.094990 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.191624 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.191624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9389
Printed all single excitations greater than 0.187850
Printed all double excitations greater than 0.068648
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0959 %
Double Excitation Contribution : 99.9041 %
||T1||/||T2|| : 0.0310
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.017352 |
| 3 7 | 1 1 | 129 | | -0.017352 |
| 6 2 | 1 1 | 57 | | 0.010436 |
| 7 3 | 1 1 | 72 | | -0.010436 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.688791 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | -0.688791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.006194
Printed all double excitations greater than 0.199904
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.0125 %
Double Excitation Contribution : 91.9875 %
||T1||/||T2|| : 0.2951
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 1 | 1 | | 0.127362 |
| 5 1 | 1 2 | 29 | | 0.243136 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | -0.647578 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | -0.647578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9561
Printed all single excitations greater than 0.056613
Printed all double excitations greater than 0.191820
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= 0.522888
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.432162 11.759713
2 0.528511 14.381502
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= 0.528511
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.432042 11.756466
2 0.528110 14.370615
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= 0.528110
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.432050 11.756676
2 0.528139 14.371397
Converged root to diff. -0.000029 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.813494345573787
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.4383 %
Double Excitation Contribution : 11.5617 %
||T1||/||T2|| : 2.7657
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.894244 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.095689 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.188348 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.188348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9380
Printed all single excitations greater than 0.188083
Printed all double excitations greater than 0.068005
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1015 %
Double Excitation Contribution : 99.8985 %
||T1||/||T2|| : 0.0319
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.017948 |
| 3 7 | 1 1 | 129 | | -0.017948 |
| 6 2 | 1 1 | 57 | | 0.010706 |
| 7 3 | 1 1 | 72 | | -0.010706 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.688355 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | -0.688355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.006373
Printed all double excitations greater than 0.199898
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.432050
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.434000 11.809749
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.434000
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.433966 11.808813
Converged root to diff. 0.000034 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -198.907667596415791
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8088 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6932 %
Double Excitation Contribution : 11.3068 %
||T1||/||T2|| : 2.8008
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.894507 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.096498 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.184449 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.184449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9367
Printed all single excitations greater than 0.188354
Printed all double excitations greater than 0.067251
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108691
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.307981
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0976149093 2.6562368019
2 0.1705297342 4.6403501172
3 0.1719184143 4.6781380243
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -199.244018581862804
@@ 5 2 -199.171103756948781
@@ 5 3 -199.169715076871654
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4259 %
Double Excitation Contribution (+/-): 0.1137 % / 0.4603 %
||T1||/||T2|| : 13.1606
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.985919 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003139 |
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.008962 |
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.008882 |
| 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | 0.009537 |
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.009025 |
| 5 1 1 1 | 5 1 2 1 | 33 1 | (-) 33 | 0.004504 |
| 5 1 1 1 | 9 1 2 1 | 37 1 | (-) 37 | 0.005564 |
| 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | 0.005676 |
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | 0.008235 |
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | 0.009970 |
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | 0.011168 |
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | -0.006064 |
| 5 1 1 1 | 2 3 1 2 | 2 30 | (-) 4149 | -0.003679 |
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.004755 |
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.004755 |
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.007159 |
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.010276 |
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | 0.011687 |
| 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | 0.004971 |
| 5 1 1 1 | 20 11 2 2 | 48 38 | (-) 5339 | 0.005455 |
| 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.004705 |
| 6 1 2 1 | 5 1 1 1 | 61 1 | (-) 61 | 0.003706 |
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | 0.008235 |
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.008233 |
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.003641 |
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.003805 |
| 7 1 3 1 | 5 1 1 1 | 76 1 | (-) 76 | 0.003706 |
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.004321 |
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.003534 |
| 7 1 3 1 | 13 2 1 1 | 84 2 | (-) 227 | -0.003045 |
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003415 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.003744 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.004711 |
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003415 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.003744 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.004711 |
| 2 1 6 1 | 1 1 1 1 | 114 1 | (+) 114 | 0.003841 |
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.006672 |
| 2 1 6 1 | 6 1 1 2 | 119 28 | (+) 3980 | 0.004249 |
| 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | 0.003040 |
| 3 1 7 1 | 1 1 1 1 | 129 1 | (+) 129 | 0.003841 |
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.006672 |
| 5 2 1 2 | 28 4 1 1 | 28 58 | (-) 8179 | 0.004994 |
| 2 2 6 2 | 3 2 1 1 | 116 56 | (+) 7981 | -0.003228 |
| 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | -0.004099 |
| 2 2 6 2 | 7 2 1 1 | 120 56 | (+) 7985 | 0.003204 |
| 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | 0.003998 |
| 2 2 6 2 | 5 4 1 1 | 118 58 | (-) 8269 | 0.003307 |
| 5 3 1 3 | 13 4 1 1 | 13 73 | (-) 10309 | 0.004994 |
| 1 3 5 3 | 15 2 1 1 | 101 71 | (+) 10111 | -0.003228 |
| 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | -0.004099 |
| 1 3 5 3 | 19 2 1 1 | 105 71 | (+) 10115 | 0.003204 |
| 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | 0.003998 |
| 1 3 5 3 | 17 4 1 1 | 103 73 | (-) 10399 | 0.003307 |
| 7 5 3 5 | 15 2 1 1 | 86 86 | (-) 12241 | -0.003307 |
| 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | 0.003468 |
| 6 6 2 6 | 3 1 1 1 | 59 113 | (+) 16075 | -0.004006 |
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.005316 |
| 6 6 2 6 | 5 1 1 1 | 61 113 | (+) 16077 | -0.003744 |
| 6 6 2 6 | 5 1 1 1 | 61 113 | (-) 16077 | -0.004772 |
| 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | 0.003990 |
| 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | 0.005109 |
| 6 6 2 6 | 4 2 1 1 | 60 114 | (+) 16219 | -0.003738 |
| 6 6 2 6 | 1 3 1 1 | 57 115 | (-) 16359 | -0.003405 |
| 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | 0.003293 |
| 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | 0.004123 |
| 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | -0.003991 |
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.004377 |
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | -0.007495 |
| 5 7 1 7 | 16 1 2 1 | 44 128 | (+) 18205 | -0.004006 |
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.005316 |
| 5 7 1 7 | 18 1 2 1 | 46 128 | (+) 18207 | -0.003744 |
| 5 7 1 7 | 18 1 2 1 | 46 128 | (-) 18207 | -0.004772 |
| 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | 0.003990 |
| 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | 0.005109 |
| 5 7 1 7 | 17 2 2 1 | 45 129 | (+) 18349 | -0.003738 |
| 5 7 1 7 | 14 3 2 1 | 42 130 | (-) 18489 | -0.003405 |
| 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | 0.003293 |
| 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | 0.004123 |
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.004377 |
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | -0.007495 |
| 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | -0.003991 |
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.007689 |
| 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | -0.003704 |
| 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | 0.004780 |
| 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | 0.003734 |
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.009422 |
| 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | 0.003978 |
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | 0.003639 |
| 2 1 5 2 | 1 1 1 1 | 67 31 | (-) 23853 | -0.003057 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.013539 |
| 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | 0.004066 |
| 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | 0.003105 |
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | 0.004355 |
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.007689 |
| 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | -0.003704 |
| 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | 0.004780 |
| 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | 0.003734 |
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.009422 |
| 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | 0.003978 |
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | 0.003639 |
| 3 1 5 3 | 1 1 1 1 | 67 39 | (-) 38237 | -0.003057 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.013539 |
| 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | 0.004066 |
| 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | 0.003105 |
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | 0.004355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.199425
Printed all double excitations greater than 0.003031
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.6404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1480 %
Double Excitation Contribution (+/-): 0.0733 % / 99.7787 %
||T1||/||T2|| : 0.0385
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.020205 |
| 3 7 | 1 1 | 129 | | -0.020205 |
| 6 2 | 1 1 | 57 | | -0.013314 |
| 7 3 | 1 1 | 72 | | 0.013314 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | 0.697337 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.697337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.007695
Printed all double excitations greater than 0.199852
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 4.6781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7062 %
Double Excitation Contribution (+/-): 0.0724 % / 99.2214 %
||T1||/||T2|| : 0.0843
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | -0.019547 |
| 3 7 | 1 1 | 129 | | -0.019547 |
| 5 1 | 1 2 | 29 | | -0.073772 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.695352 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.695352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.016807
Printed all double excitations greater than 0.199293
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= 0.171918
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.097800 2.661263
2 0.173760 4.728245
3 0.175136 4.765699
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= 0.175136
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.097796 2.661176
2 0.173686 4.726226
3 0.175062 4.763687
Converged root to diff. 0.000074 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -199.166571201723144
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4301 %
Double Excitation Contribution (+/-): 0.1135 % / 0.4565 %
||T1||/||T2|| : 13.2081
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.985928 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003138 |
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.008940 |
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.008859 |
| 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | 0.009522 |
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.009015 |
| 5 1 1 1 | 5 1 2 1 | 33 1 | (-) 33 | 0.004498 |
| 5 1 1 1 | 9 1 2 1 | 37 1 | (-) 37 | 0.005561 |
| 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | 0.005674 |
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | 0.008230 |
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | 0.009946 |
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | 0.011153 |
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | -0.006053 |
| 5 1 1 1 | 2 3 1 2 | 2 30 | (-) 4149 | -0.003679 |
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.004739 |
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.004739 |
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.007150 |
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.010253 |
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | 0.011675 |
| 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | 0.004967 |
| 5 1 1 1 | 20 11 2 2 | 48 38 | (-) 5339 | 0.005452 |
| 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.004702 |
| 6 1 2 1 | 5 1 1 1 | 61 1 | (-) 61 | 0.003710 |
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | 0.008230 |
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.008211 |
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.003629 |
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.003799 |
| 7 1 3 1 | 5 1 1 1 | 76 1 | (-) 76 | 0.003710 |
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.004313 |
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.003529 |
| 7 1 3 1 | 13 2 1 1 | 84 2 | (-) 227 | -0.003041 |
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003393 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.003731 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.004696 |
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003393 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.003731 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.004696 |
| 2 1 6 1 | 1 1 1 1 | 114 1 | (+) 114 | 0.003842 |
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.006661 |
| 2 1 6 1 | 6 1 1 2 | 119 28 | (+) 3980 | 0.004252 |
| 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | 0.003034 |
| 3 1 7 1 | 1 1 1 1 | 129 1 | (+) 129 | 0.003842 |
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.006661 |
| 5 2 1 2 | 28 4 1 1 | 28 58 | (-) 8179 | 0.004999 |
| 2 2 6 2 | 3 2 1 1 | 116 56 | (+) 7981 | -0.003218 |
| 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | -0.004099 |
| 2 2 6 2 | 7 2 1 1 | 120 56 | (+) 7985 | 0.003201 |
| 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | 0.004003 |
| 2 2 6 2 | 5 4 1 1 | 118 58 | (-) 8269 | 0.003308 |
| 5 3 1 3 | 13 4 1 1 | 13 73 | (-) 10309 | 0.004999 |
| 1 3 5 3 | 15 2 1 1 | 101 71 | (+) 10111 | -0.003218 |
| 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | -0.004099 |
| 1 3 5 3 | 19 2 1 1 | 105 71 | (+) 10115 | 0.003201 |
| 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | 0.004003 |
| 1 3 5 3 | 17 4 1 1 | 103 73 | (-) 10399 | 0.003308 |
| 7 5 3 5 | 15 2 1 1 | 86 86 | (-) 12241 | -0.003308 |
| 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | 0.003473 |
| 6 6 2 6 | 3 1 1 1 | 59 113 | (+) 16075 | -0.003990 |
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.005313 |
| 6 6 2 6 | 5 1 1 1 | 61 113 | (+) 16077 | -0.003736 |
| 6 6 2 6 | 5 1 1 1 | 61 113 | (-) 16077 | -0.004777 |
| 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | 0.003984 |
| 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | 0.005116 |
| 6 6 2 6 | 4 2 1 1 | 60 114 | (+) 16219 | -0.003734 |
| 6 6 2 6 | 1 3 1 1 | 57 115 | (-) 16359 | -0.003405 |
| 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | 0.003292 |
| 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | 0.004123 |
| 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | -0.003986 |
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.004372 |
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | -0.007480 |
| 5 7 1 7 | 16 1 2 1 | 44 128 | (+) 18205 | -0.003990 |
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.005313 |
| 5 7 1 7 | 18 1 2 1 | 46 128 | (+) 18207 | -0.003736 |
| 5 7 1 7 | 18 1 2 1 | 46 128 | (-) 18207 | -0.004777 |
| 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | 0.003984 |
| 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | 0.005116 |
| 5 7 1 7 | 17 2 2 1 | 45 129 | (+) 18349 | -0.003734 |
| 5 7 1 7 | 14 3 2 1 | 42 130 | (-) 18489 | -0.003405 |
| 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | 0.003292 |
| 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | 0.004123 |
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.004372 |
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | -0.007480 |
| 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | -0.003986 |
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.007672 |
| 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | -0.003703 |
| 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | 0.004769 |
| 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | 0.003728 |
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.009400 |
| 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | 0.003976 |
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | 0.003628 |
| 2 1 5 2 | 1 1 1 1 | 67 31 | (-) 23853 | -0.003052 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.012988 |
| 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | 0.003993 |
| 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | 0.003089 |
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | 0.004350 |
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.007672 |
| 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | -0.003703 |
| 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | 0.004769 |
| 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | 0.003728 |
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.009400 |
| 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | 0.003976 |
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | 0.003628 |
| 3 1 5 3 | 1 1 1 1 | 67 39 | (-) 38237 | -0.003052 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.012988 |
| 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | 0.003993 |
| 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | 0.003089 |
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | 0.004350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.199429
Printed all double excitations greater than 0.003020
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.7262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1513 %
Double Excitation Contribution (+/-): 0.0729 % / 99.7758 %
||T1||/||T2|| : 0.0389
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.020501 |
| 3 7 | 1 1 | 129 | | -0.020501 |
| 6 2 | 1 1 | 57 | | -0.013453 |
| 7 3 | 1 1 | 72 | | 0.013453 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | 0.697291 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.697291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.007779
Printed all double excitations greater than 0.199849
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 4.7637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6704 %
Double Excitation Contribution (+/-): 0.0721 % / 99.2576 %
||T1||/||T2|| : 0.0822
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | -0.019875 |
| 3 7 | 1 1 | 129 | | -0.019875 |
| 5 1 | 1 2 | 29 | | -0.071110 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.695443 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.695443 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.016375
Printed all double excitations greater than 0.199329
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= 0.173686
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.097798 2.661214
2 0.173719 4.727136
Converged root to diff. -0.000033 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -199.167914418824296
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4301 %
Double Excitation Contribution (+/-): 0.1135 % / 0.4565 %
||T1||/||T2|| : 13.2081
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.985928 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003138 |
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.008940 |
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.008859 |
| 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | 0.009522 |
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.009015 |
| 5 1 1 1 | 5 1 2 1 | 33 1 | (-) 33 | 0.004498 |
| 5 1 1 1 | 9 1 2 1 | 37 1 | (-) 37 | 0.005561 |
| 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | 0.005674 |
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | 0.008230 |
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | 0.009946 |
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | 0.011153 |
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | -0.006053 |
| 5 1 1 1 | 2 3 1 2 | 2 30 | (-) 4149 | -0.003679 |
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.004739 |
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.004739 |
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.007150 |
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.010253 |
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | 0.011675 |
| 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | 0.004967 |
| 5 1 1 1 | 20 11 2 2 | 48 38 | (-) 5339 | 0.005452 |
| 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.004702 |
| 6 1 2 1 | 5 1 1 1 | 61 1 | (-) 61 | 0.003710 |
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | 0.008230 |
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.008211 |
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.003629 |
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.003799 |
| 7 1 3 1 | 5 1 1 1 | 76 1 | (-) 76 | 0.003710 |
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.004313 |
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.003529 |
| 7 1 3 1 | 13 2 1 1 | 84 2 | (-) 227 | -0.003041 |
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003393 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.003731 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.004696 |
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003393 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.003731 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.004696 |
| 2 1 6 1 | 1 1 1 1 | 114 1 | (+) 114 | 0.003842 |
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.006661 |
| 2 1 6 1 | 6 1 1 2 | 119 28 | (+) 3980 | 0.004252 |
| 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | 0.003034 |
| 3 1 7 1 | 1 1 1 1 | 129 1 | (+) 129 | 0.003842 |
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.006661 |
| 5 2 1 2 | 28 4 1 1 | 28 58 | (-) 8179 | 0.004999 |
| 2 2 6 2 | 3 2 1 1 | 116 56 | (+) 7981 | -0.003218 |
| 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | -0.004099 |
| 2 2 6 2 | 7 2 1 1 | 120 56 | (+) 7985 | 0.003201 |
| 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | 0.004003 |
| 2 2 6 2 | 5 4 1 1 | 118 58 | (-) 8269 | 0.003308 |
| 5 3 1 3 | 13 4 1 1 | 13 73 | (-) 10309 | 0.004999 |
| 1 3 5 3 | 15 2 1 1 | 101 71 | (+) 10111 | -0.003218 |
| 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | -0.004099 |
| 1 3 5 3 | 19 2 1 1 | 105 71 | (+) 10115 | 0.003201 |
| 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | 0.004003 |
| 1 3 5 3 | 17 4 1 1 | 103 73 | (-) 10399 | 0.003308 |
| 7 5 3 5 | 15 2 1 1 | 86 86 | (-) 12241 | -0.003308 |
| 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | 0.003473 |
| 6 6 2 6 | 3 1 1 1 | 59 113 | (+) 16075 | -0.003990 |
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.005313 |
| 6 6 2 6 | 5 1 1 1 | 61 113 | (+) 16077 | -0.003736 |
| 6 6 2 6 | 5 1 1 1 | 61 113 | (-) 16077 | -0.004777 |
| 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | 0.003984 |
| 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | 0.005116 |
| 6 6 2 6 | 4 2 1 1 | 60 114 | (+) 16219 | -0.003734 |
| 6 6 2 6 | 1 3 1 1 | 57 115 | (-) 16359 | -0.003405 |
| 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | 0.003292 |
| 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | 0.004123 |
| 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | -0.003986 |
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.004372 |
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | -0.007480 |
| 5 7 1 7 | 16 1 2 1 | 44 128 | (+) 18205 | -0.003990 |
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.005313 |
| 5 7 1 7 | 18 1 2 1 | 46 128 | (+) 18207 | -0.003736 |
| 5 7 1 7 | 18 1 2 1 | 46 128 | (-) 18207 | -0.004777 |
| 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | 0.003984 |
| 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | 0.005116 |
| 5 7 1 7 | 17 2 2 1 | 45 129 | (+) 18349 | -0.003734 |
| 5 7 1 7 | 14 3 2 1 | 42 130 | (-) 18489 | -0.003405 |
| 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | 0.003292 |
| 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | 0.004123 |
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.004372 |
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | -0.007480 |
| 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | -0.003986 |
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.007672 |
| 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | -0.003703 |
| 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | 0.004769 |
| 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | 0.003728 |
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.009400 |
| 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | 0.003976 |
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | 0.003628 |
| 2 1 5 2 | 1 1 1 1 | 67 31 | (-) 23853 | -0.003052 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.012988 |
| 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | 0.003993 |
| 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | 0.003089 |
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | 0.004350 |
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.007672 |
| 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | -0.003703 |
| 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | 0.004769 |
| 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | 0.003728 |
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.009400 |
| 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | 0.003976 |
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | 0.003628 |
| 3 1 5 3 | 1 1 1 1 | 67 39 | (-) 38237 | -0.003052 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.012988 |
| 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | 0.003993 |
| 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | 0.003089 |
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | 0.004350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.199429
Printed all double excitations greater than 0.003020
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.7271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1513 %
Double Excitation Contribution (+/-): 0.0729 % / 99.7758 %
||T1||/||T2|| : 0.0389
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.020501 |
| 3 7 | 1 1 | 129 | | -0.020501 |
| 6 2 | 1 1 | 57 | | -0.013453 |
| 7 3 | 1 1 | 72 | | 0.013453 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | 0.697291 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.697291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.007779
Printed all double excitations greater than 0.199849
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.097798
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.097893 2.663807
Converged root to diff. -0.000095 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -199.243740397109519
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4308 %
Double Excitation Contribution (+/-): 0.1134 % / 0.4559 %
||T1||/||T2|| : 13.2163
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.985930 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003138 |
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.008932 |
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.008849 |
| 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | 0.009516 |
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.009011 |
| 5 1 1 1 | 5 1 2 1 | 33 1 | (-) 33 | 0.004494 |
| 5 1 1 1 | 9 1 2 1 | 37 1 | (-) 37 | 0.005559 |
| 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | 0.005673 |
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | 0.008224 |
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | 0.009934 |
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | 0.011147 |
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | -0.006048 |
| 5 1 1 1 | 2 3 1 2 | 2 30 | (-) 4149 | -0.003678 |
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.004731 |
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.004731 |
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.007145 |
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.010243 |
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | 0.011669 |
| 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | 0.004964 |
| 5 1 1 1 | 20 11 2 2 | 48 38 | (-) 5339 | 0.005450 |
| 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.004702 |
| 6 1 2 1 | 5 1 1 1 | 61 1 | (-) 61 | 0.003710 |
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | 0.008224 |
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.008196 |
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.003622 |
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.003796 |
| 7 1 3 1 | 5 1 1 1 | 76 1 | (-) 76 | 0.003710 |
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.004308 |
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.003525 |
| 7 1 3 1 | 13 2 1 1 | 84 2 | (-) 227 | -0.003038 |
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003384 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.003725 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.004688 |
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003384 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.003725 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.004688 |
| 2 1 6 1 | 1 1 1 1 | 114 1 | (+) 114 | 0.003840 |
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.006659 |
| 2 1 6 1 | 6 1 1 2 | 119 28 | (+) 3980 | 0.004253 |
| 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | 0.003031 |
| 3 1 7 1 | 1 1 1 1 | 129 1 | (+) 129 | 0.003840 |
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.006659 |
| 5 2 1 2 | 28 4 1 1 | 28 58 | (-) 8179 | 0.004998 |
| 2 2 6 2 | 3 2 1 1 | 116 56 | (+) 7981 | -0.003213 |
| 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | -0.004098 |
| 2 2 6 2 | 7 2 1 1 | 120 56 | (+) 7985 | 0.003200 |
| 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | 0.004006 |
| 2 2 6 2 | 5 4 1 1 | 118 58 | (-) 8269 | 0.003309 |
| 5 3 1 3 | 13 4 1 1 | 13 73 | (-) 10309 | 0.004998 |
| 1 3 5 3 | 15 2 1 1 | 101 71 | (+) 10111 | -0.003213 |
| 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | -0.004098 |
| 1 3 5 3 | 19 2 1 1 | 105 71 | (+) 10115 | 0.003200 |
| 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | 0.004006 |
| 1 3 5 3 | 17 4 1 1 | 103 73 | (-) 10399 | 0.003309 |
| 7 5 3 5 | 15 2 1 1 | 86 86 | (-) 12241 | -0.003308 |
| 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | 0.003475 |
| 6 6 2 6 | 3 1 1 1 | 59 113 | (+) 16075 | -0.003982 |
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.005310 |
| 6 6 2 6 | 5 1 1 1 | 61 113 | (+) 16077 | -0.003733 |
| 6 6 2 6 | 5 1 1 1 | 61 113 | (-) 16077 | -0.004780 |
| 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | 0.003982 |
| 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | 0.005119 |
| 6 6 2 6 | 4 2 1 1 | 60 114 | (+) 16219 | -0.003731 |
| 6 6 2 6 | 1 3 1 1 | 57 115 | (-) 16359 | -0.003404 |
| 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | 0.003291 |
| 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | 0.004123 |
| 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | -0.003986 |
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.004367 |
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | -0.007475 |
| 5 7 1 7 | 16 1 2 1 | 44 128 | (+) 18205 | -0.003982 |
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.005310 |
| 5 7 1 7 | 18 1 2 1 | 46 128 | (+) 18207 | -0.003733 |
| 5 7 1 7 | 18 1 2 1 | 46 128 | (-) 18207 | -0.004780 |
| 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | 0.003982 |
| 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | 0.005119 |
| 5 7 1 7 | 17 2 2 1 | 45 129 | (+) 18349 | -0.003731 |
| 5 7 1 7 | 14 3 2 1 | 42 130 | (-) 18489 | -0.003404 |
| 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | 0.003291 |
| 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | 0.004123 |
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.004367 |
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | -0.007475 |
| 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | -0.003986 |
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.007661 |
| 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | -0.003701 |
| 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | 0.004765 |
| 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | 0.003726 |
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.009386 |
| 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | 0.003976 |
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | 0.003623 |
| 2 1 5 2 | 1 1 1 1 | 67 31 | (-) 23853 | -0.003051 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.012964 |
| 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | 0.003980 |
| 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | 0.003082 |
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | 0.004345 |
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.007661 |
| 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | -0.003701 |
| 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | 0.004765 |
| 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | 0.003726 |
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.009386 |
| 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | 0.003976 |
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | 0.003623 |
| 3 1 5 3 | 1 1 1 1 | 67 39 | (-) 38237 | -0.003051 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.012964 |
| 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | 0.003980 |
| 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | 0.003082 |
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | 0.004345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.199430
Printed all double excitations greater than 0.003018
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.709397
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1004947893 2.7346023222
2 0.4822768421 13.1234204450
3 0.7066599232 19.2291946768
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.241138701892822
@@ 6 2 -198.859356649109316
@@ 6 3 -198.634973567941898
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.9103 %
Double Excitation Contribution : 31.0897 %
||T1||/||T2|| : 1.4888
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 31 | | 0.824259 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.529712 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.166024
Printed all double excitations greater than 0.111516
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.1018 %
Double Excitation Contribution : 73.8982 %
||T1||/||T2|| : 0.5943
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 31 | | 0.493747 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | -0.815053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9529
Printed all single excitations greater than 0.102180
Printed all double excitations greater than 0.171928
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9988 %
Double Excitation Contribution : 10.0012 %
||T1||/||T2|| : 2.9998
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 82 | | 0.929789 |
+-----------------------------------------------------------------------------+
| 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.204584 |
| 4 1 7 1 | 4 10 1 2 | 112 37 | 20876 | 0.095747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.189735
Printed all double excitations greater than 0.063249
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= 0.706660
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.100520 2.735277
2 0.482368 13.125909
3 0.706661 19.229229
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -198.634972305152985
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.9202 %
Double Excitation Contribution : 31.0798 %
||T1||/||T2|| : 1.4891
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 31 | | 0.824319 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.529616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.166036
Printed all double excitations greater than 0.111499
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.0963 %
Double Excitation Contribution : 73.9037 %
||T1||/||T2|| : 0.5942
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 31 | | 0.493692 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | -0.815088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9529
Printed all single excitations greater than 0.102169
Printed all double excitations greater than 0.171935
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0024 %
Double Excitation Contribution : 9.9976 %
||T1||/||T2|| : 3.0004
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 82 | | 0.929812 |
+-----------------------------------------------------------------------------+
| 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.204536 |
| 4 1 7 1 | 4 10 1 2 | 112 37 | 20876 | 0.095743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.189739
Printed all double excitations greater than 0.063238
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= 0.482368
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.102438 2.787466
2 0.489286 13.314158
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= 0.489286
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.102380 2.785893
2 0.489089 13.308782
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= 0.489089
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.102381 2.785937
2 0.489095 13.308939
Converged root to diff. -0.000006 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.852538966351091
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7859 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 69.6891 %
Double Excitation Contribution : 30.3109 %
||T1||/||T2|| : 1.5163
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 31 | | 0.828951 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.522465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.166960
Printed all double excitations greater than 0.110111
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.6977 %
Double Excitation Contribution : 74.3023 %
||T1||/||T2|| : 0.5881
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 31 | | 0.489097 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | -0.816828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.101386
Printed all double excitations greater than 0.172398
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.102381
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.105272 2.864595
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.105272
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.105252 2.864060
Converged root to diff. 0.000020 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -199.236381219112133
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.7997 %
Double Excitation Contribution : 29.2003 %
||T1||/||T2|| : 1.5571
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 31 | | 0.835593 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.511963 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.168285
Printed all double excitations greater than 0.108075
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.690846
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0951394527 2.5888761999
2 0.3944726510 10.7341468661
3 0.6882323084 18.7277537704
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.246494038513106
@@ 6 2 -198.947160840194840
@@ 6 3 -198.653401182742272
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.5889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4206 %
Double Excitation Contribution (+/-): 0.1231 % / 7.4563 %
||T1||/||T2|| : 3.4920
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 31 | | 0.952826 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.257285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.192271
Printed all double excitations greater than 0.055061
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 48.6529 %
Double Excitation Contribution (+/-): 1.8829 % / 49.4642 %
||T1||/||T2|| : 0.9734
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 83 | | -0.143963 |
| 5 2 | 1 1 | 31 | | 0.664813 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.669864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.139503
Printed all double excitations greater than 0.143314
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7312 %
Double Excitation Contribution (+/-): 0.6216 % / 2.6472 %
||T1||/||T2|| : 5.4399
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 82 | | 0.947206 |
| 5 2 | 2 1 | 32 | | 0.230881 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | -0.041152 |
| 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.098123 |
| 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.055064 |
| 4 1 7 1 | 4 10 1 2 | 112 37 | (-) 20876 | 0.064416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.196704
Printed all double excitations greater than 0.036160
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= 0.688232
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.095150 2.589164
2 0.394564 10.736629
3 0.688215 18.727277
Converged root to diff. 0.000018 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -198.653418687750218
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.5892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4240 %
Double Excitation Contribution (+/-): 0.1231 % / 7.4529 %
||T1||/||T2|| : 3.4928
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 31 | | 0.952843 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.257220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.192275
Printed all double excitations greater than 0.055049
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 48.6484 %
Double Excitation Contribution (+/-): 1.8830 % / 49.4686 %
||T1||/||T2|| : 0.9733
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 83 | | -0.143967 |
| 5 2 | 1 1 | 31 | | 0.664778 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.669895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.139497
Printed all double excitations greater than 0.143320
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7312 %
Double Excitation Contribution (+/-): 0.6216 % / 2.6472 %
||T1||/||T2|| : 5.4399
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 82 | | 0.947205 |
| 5 2 | 2 1 | 32 | | 0.230881 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | -0.041152 |
| 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.098123 |
| 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.055064 |
| 4 1 7 1 | 4 10 1 2 | 112 37 | (-) 20876 | 0.064416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.196704
Printed all double excitations greater than 0.036160
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= 0.394564
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.097058 2.641072
2 0.404323 11.002192
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= 0.404323
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.096997 2.639431
2 0.404027 10.994128
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= 0.404027
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.096998 2.639460
2 0.404035 10.994364
Converged root to diff. -0.000009 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.937598029210818
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7845 %
Double Excitation Contribution (+/-): 0.1232 % / 7.0923 %
||T1||/||T2|| : 3.5860
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 31 | | 0.954765 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.250346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.192649
Printed all double excitations greater than 0.053723
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 47.9186 %
Double Excitation Contribution (+/-): 1.8967 % / 50.1846 %
||T1||/||T2|| : 0.9592
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 83 | | -0.148824 |
| 5 2 | 1 1 | 31 | | 0.657608 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.674243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.138447
Printed all double excitations greater than 0.144335
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.096998
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.098747 2.687039
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.098747
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.098747 2.687031
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -199.242886911496129
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0903 %
Double Excitation Contribution (+/-): 0.1233 % / 6.7864 %
||T1||/||T2|| : 3.6705
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 31 | | 0.956388 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.244365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.192967
Printed all double excitations greater than 0.052573
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.709397
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1004947893 2.7346023222
2 0.4822768421 13.1234204450
3 0.7066599232 19.2291946768
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.241138701892794
@@ 7 2 -198.859356649109287
@@ 7 3 -198.634973567941870
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.9103 %
Double Excitation Contribution : 31.0897 %
||T1||/||T2|| : 1.4888
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 39 | | 0.824259 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.529712 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.166024
Printed all double excitations greater than 0.111516
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.1018 %
Double Excitation Contribution : 73.8982 %
||T1||/||T2|| : 0.5943
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 39 | | 0.493747 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | -0.815053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9529
Printed all single excitations greater than 0.102180
Printed all double excitations greater than 0.171928
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9988 %
Double Excitation Contribution : 10.0012 %
||T1||/||T2|| : 2.9998
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 90 | | 0.929789 |
+-----------------------------------------------------------------------------+
| 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.204584 |
| 4 1 6 1 | 7 20 1 2 | 88 47 | 31756 | 0.095747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.189735
Printed all double excitations greater than 0.063249
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= 0.706660
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.100520 2.735277
2 0.482368 13.125909
3 0.706661 19.229229
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -198.634972305152957
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.9202 %
Double Excitation Contribution : 31.0798 %
||T1||/||T2|| : 1.4891
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 39 | | 0.824319 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.529616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.166036
Printed all double excitations greater than 0.111499
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.0963 %
Double Excitation Contribution : 73.9037 %
||T1||/||T2|| : 0.5942
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 39 | | 0.493692 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | -0.815088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9529
Printed all single excitations greater than 0.102169
Printed all double excitations greater than 0.171935
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0024 %
Double Excitation Contribution : 9.9976 %
||T1||/||T2|| : 3.0004
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 90 | | 0.929812 |
+-----------------------------------------------------------------------------+
| 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.204536 |
| 4 1 6 1 | 7 20 1 2 | 88 47 | 31756 | 0.095743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.189739
Printed all double excitations greater than 0.063238
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= 0.482368
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.102438 2.787466
2 0.489286 13.314158
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= 0.489286
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.102380 2.785893
2 0.489089 13.308782
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= 0.489089
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.102381 2.785937
2 0.489095 13.308939
Converged root to diff. -0.000006 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.852538966351062
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7859 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 69.6891 %
Double Excitation Contribution : 30.3109 %
||T1||/||T2|| : 1.5163
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 39 | | 0.828951 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.522465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.166960
Printed all double excitations greater than 0.110111
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.6977 %
Double Excitation Contribution : 74.3023 %
||T1||/||T2|| : 0.5881
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 39 | | 0.489097 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | -0.816828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.101386
Printed all double excitations greater than 0.172398
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.102381
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.105272 2.864595
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.105272
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.105252 2.864060
Converged root to diff. 0.000020 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -199.236381219112133
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.7997 %
Double Excitation Contribution : 29.2003 %
||T1||/||T2|| : 1.5571
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 39 | | 0.835593 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.511963 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.168285
Printed all double excitations greater than 0.108075
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.690846
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0951394527 2.5888761999
2 0.3944726510 10.7341468661
3 0.6882323084 18.7277537704
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.246494038513134
@@ 7 2 -198.947160840194925
@@ 7 3 -198.653401182742272
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.5889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4206 %
Double Excitation Contribution (+/-): 0.1231 % / 7.4563 %
||T1||/||T2|| : 3.4920
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 39 | | 0.952826 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.257285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.192271
Printed all double excitations greater than 0.055061
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 48.6529 %
Double Excitation Contribution (+/-): 1.8829 % / 49.4642 %
||T1||/||T2|| : 0.9734
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 91 | | -0.143963 |
| 5 3 | 1 1 | 39 | | 0.664813 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.669864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.139503
Printed all double excitations greater than 0.143314
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7312 %
Double Excitation Contribution (+/-): 0.6216 % / 2.6472 %
||T1||/||T2|| : 5.4399
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 90 | | 0.947206 |
| 5 3 | 2 1 | 40 | | 0.230881 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | -0.041152 |
| 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.098123 |
| 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.055064 |
| 4 1 6 1 | 7 20 1 2 | 88 47 | (-) 31756 | 0.064416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.196704
Printed all double excitations greater than 0.036160
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= 0.688232
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.095150 2.589164
2 0.394564 10.736629
3 0.688215 18.727277
Converged root to diff. 0.000018 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -198.653418687750246
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.5892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4240 %
Double Excitation Contribution (+/-): 0.1231 % / 7.4529 %
||T1||/||T2|| : 3.4928
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 39 | | 0.952843 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.257220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.192275
Printed all double excitations greater than 0.055049
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 48.6484 %
Double Excitation Contribution (+/-): 1.8830 % / 49.4686 %
||T1||/||T2|| : 0.9733
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 91 | | -0.143967 |
| 5 3 | 1 1 | 39 | | 0.664778 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.669895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.139497
Printed all double excitations greater than 0.143320
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7312 %
Double Excitation Contribution (+/-): 0.6216 % / 2.6472 %
||T1||/||T2|| : 5.4399
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 90 | | 0.947205 |
| 5 3 | 2 1 | 40 | | 0.230881 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | -0.041152 |
| 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.098123 |
| 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.055064 |
| 4 1 6 1 | 7 20 1 2 | 88 47 | (-) 31756 | 0.064416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.196704
Printed all double excitations greater than 0.036160
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= 0.394564
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.097058 2.641072
2 0.404323 11.002192
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= 0.404323
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.096997 2.639431
2 0.404027 10.994128
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= 0.404027
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.096998 2.639460
2 0.404035 10.994364
Converged root to diff. -0.000009 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.937598029210818
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7845 %
Double Excitation Contribution (+/-): 0.1232 % / 7.0923 %
||T1||/||T2|| : 3.5860
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 39 | | 0.954765 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.250346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.192649
Printed all double excitations greater than 0.053723
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 47.9186 %
Double Excitation Contribution (+/-): 1.8967 % / 50.1846 %
||T1||/||T2|| : 0.9592
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 91 | | -0.148824 |
| 5 3 | 1 1 | 39 | | 0.657608 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.674243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.138447
Printed all double excitations greater than 0.144335
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.096998
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.098747 2.687039
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.098747
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.098747 2.687031
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -199.242886911496100
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0903 %
Double Excitation Contribution (+/-): 0.1233 % / 6.7864 %
||T1||/||T2|| : 3.6705
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 39 | | 0.956388 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.244365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.192967
Printed all double excitations greater than 0.052573
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 50936
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.807255
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1552596320 4.2248294975
2 0.5059141091 13.7666231992
3 0.7967210176 21.6798817172
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -199.186373859216985
@@ 8 2 -198.835719382102724
@@ 8 3 -198.544912473605024
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2248 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0333 %
Double Excitation Contribution : 99.9667 %
||T1||/||T2|| : 0.0183
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.009373 |
| 3 6 | 1 1 | 55 | | -0.009373 |
| 6 3 | 1 1 | 32 | | -0.006390 |
| 7 2 | 1 1 | 17 | | 0.006390 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.698150 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.698150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.003651
Printed all double excitations greater than 0.199967
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0796 %
Double Excitation Contribution : 99.9204 %
||T1||/||T2|| : 0.0282
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.015493 |
| 3 6 | 1 1 | 55 | | 0.015493 |
| 6 3 | 1 1 | 32 | | 0.009592 |
| 7 2 | 1 1 | 17 | | 0.009592 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.690172 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | 0.690172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.005643
Printed all double excitations greater than 0.199920
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.6799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.8582 %
Double Excitation Contribution : 95.1418 %
||T1||/||T2|| : 0.2260
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | -0.153061 |
| 3 6 | 1 1 | 55 | | -0.153045 |
+-----------------------------------------------------------------------------+
| 5 4 2 2 | 9 1 1 1 | 39 31 | 15531 | 0.354749 |
| 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | -0.562101 |
| 8 1 2 2 | 1 9 1 1 | 31 39 | 29907 | 0.354743 |
| 3 5 5 6 | 15 10 1 1 | 81 90 | 35873 | -0.562116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.044083
Printed all double excitations greater than 0.195081
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= 0.796721
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.155579 4.233512
2 0.506848 13.792036
3 0.797121 21.690771
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= 0.797121
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.155567 4.233184
2 0.506812 13.791069
3 0.797106 21.690359
Converged root to diff. 0.000015 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -198.544527454096794
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0334 %
Double Excitation Contribution : 99.9666 %
||T1||/||T2|| : 0.0183
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.009389 |
| 3 6 | 1 1 | 55 | | -0.009389 |
| 6 3 | 1 1 | 32 | | -0.006404 |
| 7 2 | 1 1 | 17 | | 0.006404 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.698147 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.698147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.003656
Printed all double excitations greater than 0.199967
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0804 %
Double Excitation Contribution : 99.9196 %
||T1||/||T2|| : 0.0284
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.015589 |
| 3 6 | 1 1 | 55 | | 0.015589 |
| 6 3 | 1 1 | 32 | | 0.009640 |
| 7 2 | 1 1 | 17 | | 0.009640 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.690097 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | 0.690097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.005672
Printed all double excitations greater than 0.199920
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.6904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.3990 %
Double Excitation Contribution : 94.6010 %
||T1||/||T2|| : 0.2389
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | -0.161401 |
| 3 6 | 1 1 | 55 | | -0.161398 |
+-----------------------------------------------------------------------------+
| 5 4 2 2 | 9 1 1 1 | 39 31 | 15531 | 0.354060 |
| 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | -0.560001 |
| 8 1 2 2 | 1 9 1 1 | 31 39 | 29907 | 0.354070 |
| 3 5 5 6 | 15 10 1 1 | 81 90 | 35873 | -0.559980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.046472
Printed all double excitations greater than 0.194526
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= 0.506812
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.163780 4.456678
2 0.529646 14.412408
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= 0.529646
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.163171 4.440120
2 0.528029 14.368410
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= 0.528029
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.163215 4.441298
2 0.528146 14.371571
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= 0.528146
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.163212 4.441214
2 0.528137 14.371344
Converged root to diff. 0.000008 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.813496286405950
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4412 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0355 %
Double Excitation Contribution : 99.9645 %
||T1||/||T2|| : 0.0188
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.009789 |
| 3 6 | 1 1 | 55 | | -0.009789 |
| 6 3 | 1 1 | 32 | | -0.006578 |
| 7 2 | 1 1 | 17 | | 0.006578 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.698029 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.698029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.003766
Printed all double excitations greater than 0.199965
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1015 %
Double Excitation Contribution : 99.8985 %
||T1||/||T2|| : 0.0319
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.017952 |
| 3 6 | 1 1 | 55 | | 0.017952 |
| 6 3 | 1 1 | 32 | | 0.010701 |
| 7 2 | 1 1 | 17 | | 0.010701 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.688362 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | 0.688362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.006373
Printed all double excitations greater than 0.199898
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.163212
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.172284 4.688078
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.172284
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.172074 4.682362
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.172074
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.172079 4.682494
Converged root to diff. -0.000005 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -199.169554986543631
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6825 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0378 %
Double Excitation Contribution : 99.9622 %
||T1||/||T2|| : 0.0194
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.010217 |
| 3 6 | 1 1 | 55 | | -0.010217 |
| 6 3 | 1 1 | 32 | | -0.006781 |
| 7 2 | 1 1 | 17 | | 0.006781 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.697915 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.697915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.003887
Printed all double excitations greater than 0.199962
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 101788
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.789330
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1575375735 4.2868154387
2 0.4168332817 11.3426105787
3 0.7796070207 21.2141861733
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -199.184095917722942
@@ 8 2 -198.924800209516690
@@ 8 3 -198.562026470463309
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1344 %
Double Excitation Contribution (+/-): 0.0750 % / 99.7905 %
||T1||/||T2|| : 0.0367
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | -0.018909 |
| 3 6 | 1 1 | 55 | | -0.018909 |
| 6 3 | 1 1 | 32 | | 0.012720 |
| 7 2 | 1 1 | 17 | | 0.012720 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.697546 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.697546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.007333
Printed all double excitations greater than 0.199866
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2019 %
Double Excitation Contribution (+/-): 0.0933 % / 99.7049 %
||T1||/||T2|| : 0.0450
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | -0.023127 |
| 3 6 | 1 1 | 55 | | 0.023127 |
| 6 3 | 1 1 | 32 | | -0.015596 |
| 7 2 | 1 1 | 17 | | 0.015596 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.690061 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.690061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.008986
Printed all double excitations greater than 0.199798
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.2142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.9560 %
Double Excitation Contribution (+/-): 0.9287 % / 81.1154 %
||T1||/||T2|| : 0.4678
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | -0.291282 |
| 3 6 | 1 1 | 55 | | -0.291283 |
+-----------------------------------------------------------------------------+
| 5 4 2 2 | 9 1 1 1 | 39 31 | (-) 15531 | 0.329204 |
| 1 8 6 6 | 8 2 1 1 | 89 82 | (-) 21497 | 0.518342 |
| 8 1 2 2 | 1 9 1 1 | 31 39 | (-) 29907 | 0.329201 |
| 3 5 5 6 | 15 10 1 1 | 81 90 | (-) 35873 | 0.518349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.084749
Printed all double excitations greater than 0.181156
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= 0.779607
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157828 4.294729
2 0.417729 11.366977
3 0.779973 21.224148
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= 0.779973
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157818 4.294433
2 0.417695 11.366061
3 0.779962 21.223842
Converged root to diff. 0.000011 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -198.561671620147649
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1348 %
Double Excitation Contribution (+/-): 0.0750 % / 99.7902 %
||T1||/||T2|| : 0.0367
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | -0.018940 |
| 3 6 | 1 1 | 55 | | -0.018940 |
| 6 3 | 1 1 | 32 | | 0.012737 |
| 7 2 | 1 1 | 17 | | 0.012737 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.697542 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.697542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.007342
Printed all double excitations greater than 0.199865
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2036 %
Double Excitation Contribution (+/-): 0.0932 % / 99.7032 %
||T1||/||T2|| : 0.0452
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | -0.023251 |
| 3 6 | 1 1 | 55 | | 0.023251 |
| 6 3 | 1 1 | 32 | | -0.015660 |
| 7 2 | 1 1 | 17 | | 0.015660 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.689987 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.689987 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.009023
Printed all double excitations greater than 0.199796
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.2238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.2931 %
Double Excitation Contribution (+/-): 0.9216 % / 79.7853 %
||T1||/||T2|| : 0.4889
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | -0.301997 |
| 3 6 | 1 1 | 55 | | -0.301998 |
+-----------------------------------------------------------------------------+
| 5 4 2 2 | 9 1 1 1 | 39 31 | (-) 15531 | 0.326707 |
| 1 8 6 6 | 8 2 1 1 | 89 82 | (-) 21497 | 0.513723 |
| 8 1 2 2 | 1 9 1 1 | 31 39 | (-) 29907 | 0.326700 |
| 3 5 5 6 | 15 10 1 1 | 81 90 | (-) 35873 | 0.513736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.087848
Printed all double excitations greater than 0.179674
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= 0.417695
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.167797 4.565975
2 0.446504 12.150002
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= 0.446504
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.167058 4.545880
2 0.444492 12.095252
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= 0.444492
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.167110 4.547286
2 0.444634 12.099105
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= 0.444634
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.167106 4.547187
2 0.444624 12.098833
Converged root to diff. 0.000010 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.897009541378196
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1446 %
Double Excitation Contribution (+/-): 0.0737 % / 99.7818 %
||T1||/||T2|| : 0.0381
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | -0.019894 |
| 3 6 | 1 1 | 55 | | -0.019894 |
| 6 3 | 1 1 | 32 | | 0.013157 |
| 7 2 | 1 1 | 17 | | 0.013157 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.697384 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.697384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.007605
Printed all double excitations greater than 0.199855
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2640 %
Double Excitation Contribution (+/-): 0.0933 % / 99.6427 %
||T1||/||T2|| : 0.0514
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | -0.027453 |
| 3 6 | 1 1 | 55 | | 0.027453 |
| 6 3 | 1 1 | 32 | | -0.017755 |
| 7 2 | 1 1 | 17 | | 0.017755 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.687730 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.687730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.010276
Printed all double excitations greater than 0.199736
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.167106
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173871 4.731266
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.173871
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173715 4.727025
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.173715
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173719 4.727123
Converged root to diff. -0.000004 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -199.167914916308177
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1514 %
Double Excitation Contribution (+/-): 0.0729 % / 99.7757 %
||T1||/||T2|| : 0.0389
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | -0.020514 |
| 3 6 | 1 1 | 55 | | -0.020514 |
| 6 3 | 1 1 | 32 | | 0.013456 |
| 7 2 | 1 1 | 17 | | 0.013456 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.697289 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.697289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.007782
Printed all double excitations greater than 0.199849
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -198.7042855393
Total MP2 energy: -199.3119087900
Total CC2 energy: -199.3271909464
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.8220316 | 22.36862 | 180415.083 | 90.48 |
| ^1Ag | 2 | 0.8333319 | 22.67611 | 182895.209 | 88.38 |
| ^1Ag | 3 | 0.8571283 | 23.32365 | 188117.913 | 95.11 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.7864023 | 21.39910 | 172595.359 | 97.26 |
| ^3Ag | 2 | 0.8102426 | 22.04782 | 177827.687 | 96.27 |
| ^3Ag | 3 | 0.8227546 | 22.38829 | 180573.756 | 98.40 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.0869321 | 2.36554 | 19079.400 | 92.80 |
| ^1B3u | 2 | 0.7205126 | 19.60615 | 158134.246 | 87.65 |
| ^1B3u | 3 | 0.7479919 | 20.35389 | 164165.243 | 93.84 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.0516119 | 1.40443 | 11327.505 | 98.18 |
| ^3B3u | 2 | 0.7088723 | 19.28940 | 155579.488 | 96.10 |
| ^3B3u | 3 | 0.7297770 | 19.85824 | 160167.534 | 96.23 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.0869321 | 2.36554 | 19079.400 | 92.80 |
| ^1B2u | 2 | 0.7205126 | 19.60615 | 158134.246 | 87.65 |
| ^1B2u | 3 | 0.7479919 | 20.35389 | 164165.243 | 93.84 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.0516119 | 1.40443 | 11327.505 | 98.18 |
| ^3B2u | 2 | 0.7088723 | 19.28940 | 155579.488 | 96.10 |
| ^3B2u | 3 | 0.7297770 | 19.85824 | 160167.534 | 96.23 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.8220318 | 22.36862 | 180415.119 | 89.93 |
| ^1B1g | 2 | 0.8230719 | 22.39693 | 180643.399 | 90.20 |
| ^1B1g | 3 | 0.8941875 | 24.33208 | 196251.462 | 92.58 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.8102437 | 22.04785 | 177827.931 | 96.27 |
| ^3B1g | 2 | 0.8229180 | 22.39274 | 180609.613 | 95.59 |
| ^3B1g | 3 | 0.8821786 | 24.00530 | 193615.817 | 96.38 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4577301 | 12.45547 | 100460.155 | 96.40 |
| ^1B1u | 2 | 0.7704046 | 20.96377 | 169084.253 | 91.67 |
| ^1B1u | 3 | 0.8158361 | 22.20003 | 179055.327 | 89.80 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1035083 | 2.81660 | 22717.441 | 99.52 |
| ^3B1u | 2 | 0.7399279 | 20.13446 | 162395.405 | 97.18 |
| ^3B1u | 3 | 0.7591103 | 20.65644 | 166605.451 | 96.73 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.1457071 | 3.96489 | 31979.003 | 91.32 |
| ^1B2g | 2 | 0.6695328 | 18.21891 | 146945.458 | 91.24 |
| ^1B2g | 3 | 0.7937410 | 21.59879 | 174206.009 | 90.16 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1197129 | 3.25755 | 26273.937 | 97.96 |
| ^3B2g | 2 | 0.6580461 | 17.90634 | 144424.415 | 96.57 |
| ^3B2g | 3 | 0.7844461 | 21.34586 | 172166.022 | 95.74 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.1457071 | 3.96489 | 31979.003 | 91.32 |
| ^1B3g | 2 | 0.6695328 | 18.21891 | 146945.458 | 91.24 |
| ^1B3g | 3 | 0.7937410 | 21.59879 | 174206.009 | 90.16 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1197129 | 3.25755 | 26273.938 | 97.96 |
| ^3B3g | 2 | 0.6580461 | 17.90634 | 144424.416 | 96.57 |
| ^3B3g | 3 | 0.7844461 | 21.34586 | 172166.018 | 95.74 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.7704045 | 20.96377 | 169084.252 | 91.67 |
| ^1Au | 2 | 0.7717032 | 20.99911 | 169369.271 | 91.83 |
| ^1Au | 3 | 0.9445095 | 25.70141 | 207295.866 | 90.91 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.7591112 | 20.65647 | 166605.649 | 96.73 |
| ^3Au | 2 | 0.7718250 | 21.00243 | 169396.003 | 96.40 |
| ^3Au | 3 | 0.9345564 | 25.43057 | 205111.411 | 95.90 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.5051593368
2 ^1Ag -198.4938590523
3 ^1Ag -198.4700626606
1 ^3Ag -198.5407886226
2 ^3Ag -198.5169483787
3 ^3Ag -198.5044363704
1 ^1B3u -199.2402588046
2 ^1B3u -198.6066783019
3 ^1B3u -198.5791990575
1 ^3B3u -199.2755790341
2 ^3B3u -198.6183186333
3 ^3B3u -198.5974139578
1 ^1B2u -199.2402588046
2 ^1B2u -198.6066783019
3 ^1B2u -198.5791990575
1 ^3B2u -199.2755790341
2 ^3B2u -198.6183186333
3 ^3B2u -198.5974139578
1 ^1B1g -198.5051591741
2 ^1B1g -198.5041190509
3 ^1B1g -198.4330034852
1 ^3B1g -198.5169472666
2 ^3B1g -198.5042729940
3 ^3B1g -198.4450123658
1 ^1B1u -198.8694607970
2 ^1B1u -198.5567863961
3 ^1B1u -198.5113548424
1 ^3B1u -199.2236826704
2 ^3B1u -198.5872630288
3 ^3B1u -198.5680806515
1 ^1B2g -199.1814838858
2 ^1B2g -198.6576581685
3 ^1B2g -198.5334499609
1 ^3B2g -199.2074780787
2 ^3B2g -198.6691448861
3 ^3B2g -198.5427448231
1 ^1B3g -199.1814838858
2 ^1B3g -198.6576581685
3 ^1B3g -198.5334499609
1 ^3B3g -199.2074780769
2 ^3B3g -198.6691448816
3 ^3B3g -198.5427448422
1 ^1Au -198.5567864031
2 ^1Au -198.5554877581
3 ^1Au -198.3826814741
1 ^3Au -198.5680797472
2 ^3Au -198.5553659607
3 ^3Au -198.3926345846
Total SCF energy: -198.7042855393
Total RSTAR energy: -199.3271909464
Total CCSD energy: -199.3102387488
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.2969367 | 8.08006 | 65170.083 | 0.12 |
| ^1Ag | 2 | 0.2996970 | 8.15517 | 65775.893 | 0.15 |
| ^1Ag | 3 | 0.6567377 | 17.87074 | 144137.267 | 17.42 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.7977504 | 21.70789 | 175085.976 | 97.90 |
| ^3Ag | 2 | 0.8127723 | 22.11666 | 178382.902 | 97.78 |
| ^3Ag | 3 | 0.8365207 | 22.76289 | 183595.065 | 97.94 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.0771384 | 2.09904 | 16929.915 | 87.58 |
| ^1B3u | 2 | 0.6596392 | 17.94970 | 144774.067 | 12.05 |
| ^1B3u | 3 | 0.7624181 | 20.74645 | 167331.435 | 93.99 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.0463496 | 1.26124 | 10172.558 | 97.42 |
| ^3B3u | 2 | 0.5917603 | 16.10262 | 129876.382 | 24.84 |
| ^3B3u | 3 | 0.7295930 | 19.85324 | 160127.152 | 97.87 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.0771384 | 2.09904 | 16929.915 | 87.58 |
| ^1B2u | 2 | 0.6596392 | 17.94970 | 144774.067 | 12.05 |
| ^1B2u | 3 | 0.7624181 | 20.74645 | 167331.435 | 93.99 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.0463496 | 1.26124 | 10172.558 | 97.42 |
| ^3B2u | 2 | 0.5917603 | 16.10262 | 129876.382 | 24.84 |
| ^3B2u | 3 | 0.7295930 | 19.85324 | 160127.152 | 97.87 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.2969367 | 8.08006 | 65170.083 | 0.06 |
| ^1B1g | 2 | 0.7822714 | 21.28669 | 171688.730 | 2.03 |
| ^1B1g | 3 | 0.8593446 | 23.38396 | 188604.340 | 93.07 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.2928491 | 7.96883 | 64272.945 | 0.23 |
| ^3B1g | 2 | 0.7010698 | 19.07708 | 153867.036 | 2.45 |
| ^3B1g | 3 | 0.8365225 | 22.76294 | 183595.473 | 97.94 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4559939 | 12.40822 | 100079.089 | 93.41 |
| ^1B1u | 2 | 0.7706182 | 20.96959 | 169131.133 | 6.77 |
| ^1B1u | 3 | 0.8066839 | 21.95099 | 177046.649 | 9.43 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.0826050 | 2.24780 | 18129.710 | 99.50 |
| ^3B1u | 2 | 0.3068509 | 8.34984 | 67345.984 | 0.28 |
| ^3B1u | 3 | 0.3079809 | 8.38059 | 67594.001 | 0.37 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.1233012 | 3.35520 | 27061.487 | 81.95 |
| ^1B2g | 2 | 0.6121018 | 16.65614 | 134340.811 | 17.87 |
| ^1B2g | 3 | 0.7093967 | 19.30367 | 155694.587 | 93.29 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1082791 | 2.94642 | 23764.510 | 96.30 |
| ^3B2g | 2 | 0.5345211 | 14.54506 | 117313.815 | 35.39 |
| ^3B2g | 3 | 0.6908462 | 18.79888 | 151623.211 | 97.86 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.1233012 | 3.35520 | 27061.487 | 81.95 |
| ^1B3g | 2 | 0.6121018 | 16.65614 | 134340.811 | 17.87 |
| ^1B3g | 3 | 0.7093967 | 19.30367 | 155694.587 | 93.29 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1082791 | 2.94642 | 23764.510 | 96.30 |
| ^3B3g | 2 | 0.5345211 | 14.54506 | 117313.815 | 35.39 |
| ^3B3g | 3 | 0.6908462 | 18.79888 | 151623.211 | 97.86 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.3052204 | 8.30547 | 66988.131 | 0.07 |
| ^1Au | 2 | 0.7706180 | 20.96958 | 169131.107 | 6.77 |
| ^1Au | 3 | 0.8072546 | 21.96651 | 177171.902 | 92.07 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.3068510 | 8.34984 | 67346.013 | 0.28 |
| ^3Au | 2 | 0.6872254 | 18.70035 | 150828.537 | 3.15 |
| ^3Au | 3 | 0.7893296 | 21.47875 | 173237.814 | 98.08 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -199.0133019995
2 ^1Ag -199.0105417255
3 ^1Ag -198.6535010328
1 ^3Ag -198.5124883371
2 ^3Ag -198.4974664380
3 ^3Ag -198.4737180764
1 ^1B3u -199.2331003781
2 ^1B3u -198.6505995553
3 ^1B3u -198.5478206275
1 ^3B3u -199.2638891620
2 ^3B3u -198.7184784042
3 ^3B3u -198.5806457557
1 ^1B2u -199.2331003781
2 ^1B2u -198.6505995553
3 ^1B2u -198.5478206275
1 ^3B2u -199.2638891620
2 ^3B2u -198.7184784042
3 ^3B2u -198.5806457557
1 ^1B1g -199.0133020004
2 ^1B1g -198.5279673286
3 ^1B1g -198.4508941376
1 ^3B1g -199.0173896606
2 ^3B1g -198.6091689414
3 ^3B1g -198.4737162141
1 ^1B1u -198.8542448635
2 ^1B1u -198.5396205973
3 ^1B1u -198.5035548552
1 ^3B1u -199.2276337104
2 ^3B1u -199.0033878666
3 ^3B1u -199.0022578143
1 ^1B2g -199.1869375427
2 ^1B2g -198.6981369682
3 ^1B2g -198.6008420084
1 ^3B2g -199.2019596712
2 ^3B2g -198.7757176735
3 ^3B2g -198.6193925616
1 ^1B3g -199.1869375427
2 ^1B3g -198.6981369682
3 ^1B3g -198.6008420084
1 ^3B3g -199.2019596712
2 ^3B3g -198.7757176735
3 ^3B3g -198.6193925616
1 ^1Au -199.0050183646
2 ^1Au -198.5396207157
3 ^1Au -198.5029841582
1 ^3Au -199.0033877312
2 ^3Au -198.6230133617
3 ^3Au -198.5209091836
Total SCF energy: -198.7042855393
Total RSTAR energy: -199.3102387488
Total CC3 energy: -199.3416334912
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.1614335 | 4.39283 | 35430.552 | 0.07 |
| ^1Ag | 2 | 0.1658729 | 4.51363 | 36404.899 | 0.09 |
| ^1Ag | 3 | 0.5295237 | 14.40907 | 116217.009 | 8.50 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.7907564 | 21.51758 | 173550.960 | 80.78 |
| ^3Ag | 2 | 0.7989004 | 21.73919 | 175338.371 | 78.92 |
| ^3Ag | 3 | 0.8111981 | 22.07382 | 178037.404 | 93.59 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.0705790 | 1.92055 | 15490.291 | 81.32 |
| ^1B3u | 2 | 0.5270537 | 14.34186 | 115674.925 | 15.45 |
| ^1B3u | 3 | 0.7582577 | 20.63324 | 166418.319 | 88.19 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.0458170 | 1.24674 | 10055.676 | 96.08 |
| ^3B3u | 2 | 0.4545289 | 12.36836 | 99757.563 | 29.90 |
| ^3B3u | 3 | 0.7235808 | 19.68963 | 158807.626 | 95.89 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.0705790 | 1.92055 | 15490.291 | 81.32 |
| ^1B2u | 2 | 0.5270537 | 14.34186 | 115674.925 | 15.45 |
| ^1B2u | 3 | 0.7582577 | 20.63324 | 166418.319 | 88.19 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.0458170 | 1.24674 | 10055.676 | 96.08 |
| ^3B2u | 2 | 0.4545289 | 12.36836 | 99757.563 | 29.90 |
| ^3B2u | 3 | 0.7235808 | 19.68963 | 158807.626 | 95.89 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.1614336 | 4.39283 | 35430.585 | 0.03 |
| ^1B1g | 2 | 0.5417267 | 14.74113 | 118895.268 | 0.10 |
| ^1B1g | 3 | 0.8094824 | 22.02714 | 177660.850 | 0.19 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.1551331 | 4.22139 | 34047.773 | 0.13 |
| ^3B1g | 2 | 0.4628809 | 12.59563 | 101590.605 | 0.28 |
| ^3B1g | 3 | 0.7961681 | 21.66484 | 174738.697 | 0.05 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4339659 | 11.80881 | 95244.504 | 88.69 |
| ^1B1u | 2 | 0.5281391 | 14.37140 | 115913.143 | 0.10 |
| ^1B1u | 3 | 0.5998520 | 16.32280 | 131652.296 | 8.01 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.0978931 | 2.66381 | 21485.051 | 99.43 |
| ^3B1u | 2 | 0.1737191 | 4.72714 | 38126.929 | 0.15 |
| ^3B1u | 3 | 0.1750623 | 4.76369 | 38421.731 | 0.67 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.1052523 | 2.86406 | 23100.203 | 70.80 |
| ^1B2g | 2 | 0.4890945 | 13.30894 | 107343.840 | 25.70 |
| ^1B2g | 3 | 0.7066612 | 19.22923 | 155094.202 | 90.00 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.0987466 | 2.68703 | 21672.369 | 93.09 |
| ^3B2g | 2 | 0.4040355 | 10.99436 | 88675.533 | 47.92 |
| ^3B2g | 3 | 0.6882148 | 18.72728 | 151045.689 | 96.73 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.1052523 | 2.86406 | 23100.203 | 70.80 |
| ^1B3g | 2 | 0.4890945 | 13.30894 | 107343.840 | 25.70 |
| ^1B3g | 3 | 0.7066612 | 19.22923 | 155094.202 | 90.00 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.0987466 | 2.68703 | 21672.369 | 93.09 |
| ^3B3g | 2 | 0.4040355 | 10.99436 | 88675.533 | 47.92 |
| ^3B3g | 3 | 0.6882148 | 18.72728 | 151045.689 | 96.73 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.1720785 | 4.68249 | 37766.866 | 0.04 |
| ^1Au | 2 | 0.5281372 | 14.37134 | 115912.717 | 0.10 |
| ^1Au | 3 | 0.7971060 | 21.69036 | 174944.552 | 5.40 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.1737186 | 4.72712 | 38126.820 | 0.15 |
| ^3Au | 2 | 0.4446239 | 12.09883 | 97583.677 | 0.26 |
| ^3Au | 3 | 0.7799619 | 21.22384 | 171181.843 | 19.29 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -199.1802000172
2 ^1Ag -199.1757605630
3 ^1Ag -198.8121098330
1 ^3Ag -198.5508771260
2 ^3Ag -198.5427330814
3 ^3Ag -198.5304353849
1 ^1B3u -199.2710545296
2 ^1B3u -198.8145797487
3 ^1B3u -198.5833758326
1 ^3B3u -199.2958164605
2 ^3B3u -198.8871045869
3 ^3B3u -198.6180527003
1 ^1B2u -199.2710545296
2 ^1B2u -198.8145797487
3 ^1B2u -198.5833758326
1 ^3B2u -199.2958164605
2 ^3B2u -198.8871045869
3 ^3B2u -198.6180527003
1 ^1B1g -199.1801998643
2 ^1B1g -198.7999067847
3 ^1B1g -198.5321510894
1 ^3B1g -199.1865004221
2 ^3B1g -198.8787526324
3 ^3B1g -198.5454654009
1 ^1B1u -198.9076675964
2 ^1B1u -198.8134943456
3 ^1B1u -198.7417814892
1 ^3B1u -199.2437403971
2 ^3B1u -199.1679144188
3 ^3B1u -199.1665712017
1 ^1B2g -199.2363812191
2 ^1B2g -198.8525389664
3 ^1B2g -198.6349723052
1 ^3B2g -199.2428869115
2 ^3B2g -198.9375980292
3 ^3B2g -198.6534186878
1 ^1B3g -199.2363812191
2 ^1B3g -198.8525389664
3 ^1B3g -198.6349723052
1 ^3B3g -199.2428869115
2 ^3B3g -198.9375980292
3 ^3B3g -198.6534186878
1 ^1Au -199.1695549865
2 ^1Au -198.8134962864
3 ^1Au -198.5445274541
1 ^3Au -199.1679149163
2 ^3Au -198.8970095414
3 ^3Au -198.5616716201
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 117718.083 29609.088
Date and time (Linux) : Thu Jan 23 04:31:17 2020
Host name : nazare049.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 32 hours 42 minutes 1 second
Total wall time used in DALTON: 8 hours 13 minutes 30 seconds
Date and time (Linux) : Thu Jan 23 04:31:17 2020
Host name : nazare049.cluster
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