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BSE-PES/Data/diatomics/F2/QZ/f2_f2-24.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Jan 22 20:02:03 2020
Host name : nazare014.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/F2/QZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=9.0 Atoms=2
F 0.0000000 0.0000000000 0.000
F 0.00000000 0.0000000000 2.400
*******************************************************************
*********** 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 1.20000000 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 1.2000000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.2000000000
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: 1.270025 0.000000
Max interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F _2 F _1 1.270025
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 15.321873 0.000000 1.000000 0.000000
IC 15.321873 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 32984.15 MHz ( 1.100233 cm-1)
@ Nuclear repulsion energy : 33.750000000000 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 2.40 seconds
Total CPU time used in HERMIT: 2.59 seconds
Total wall time used in HERMIT: 0.65 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
-26.387861 -1.867184 -0.781618
Huckel EHT eigenvalues for symmetry : 2
-0.820906
Huckel EHT eigenvalues for symmetry : 3
-0.820906
Huckel EHT eigenvalues for symmetry : 5
-26.388667 -1.420117 -0.524952
Huckel EHT eigenvalues for symmetry : 6
-0.639094
Huckel EHT eigenvalues for symmetry : 7
-0.639094
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 20:02:04 2020
Host name : nazare014.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 18
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 140 | 30 16 16 8 30 16 16 8
@ Number of basis functions 140 | 30 16 16 8 30 16 16 8
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.21 seconds
WALL time used in FORMSUP is 0.21 seconds
@ 1 -198.583652919 2.63D+00 -1.99D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.999835
@ MULPOP F _1 -0.00; F _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -198.760061091 5.68D-01 -1.76D-01 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.996960
@ MULPOP F _1 0.00; F _2 0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -198.770120549 1.20D-01 -1.01D-02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.999999
@ MULPOP F _1 -0.00; F _2 -0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -198.771074256 4.23D-02 -9.54D-04 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.998815
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 5 -198.771158287 7.48D-03 -8.40D-05 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.999169
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 6 -198.771161110 8.61D-04 -2.82D-06 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.999116
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -198.771161162 1.01D-04 -5.18D-08 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.999119
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 8 -198.771161163 1.00D-05 -7.51D-10 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.999118
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -198.771161163 8.68D-07 -8.10D-12 3 1 1 0 2 1 1 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -198.771161162729 8.68D-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 -26.41368341 -1.85314632 -0.80800537 0.45719516 0.64025418
1.40197434 1.95655372 2.01336915 2.44942639 4.07719469
4.32184883 5.06921154 5.19819115 5.22819772 6.63796076
10.63220908 11.31214844 11.89615213 11.90211923 14.64873627
14.68743541 14.88101446 15.05273782
2 B3u -0.84756222 0.55124651 1.47217631 2.08032377 4.15735557
4.34556971 5.12221930 5.53273759 11.20176110 11.69899068
14.31351706 14.74522321 15.10253626 15.65577297 31.16954891
33.86197851
3 B2u -0.84756222 0.55124651 1.47217631 2.08032377 4.15735557
4.34556971 5.12221930 5.53273759 11.20176110 11.69899068
14.31351706 14.74522321 15.10253626 15.65577297 31.16954891
33.86197851
4 B1g 1.40197434 4.07719469 5.19819115 11.31214844 11.89615213
14.88101446 15.05273782 31.18577859
5 B1u -26.41332616 -1.45383107 0.20997176 0.55294904 0.92884538
1.77424604 2.00101225 2.38496699 3.66834650 4.95839341
5.10396206 5.35187522 5.44576019 6.59385532 8.12209594
11.41044686 11.92993775 12.64435495 13.25787128 14.33789205
14.92410480 15.58053790
6 B2g -0.63296992 0.66874079 2.14718147 2.45131602 4.62630747
5.23910785 5.50517707 6.45661106 12.05265248 13.40168298
14.41419846 15.23471278 15.23512070 16.62389664 31.73601979
34.24485098
7 B3g -0.63296992 0.66874079 2.14718147 2.45131602 4.62630747
5.23910785 5.50517707 6.45661106 12.05265248 13.40168298
14.41419846 15.23471278 15.23512070 16.62389664 31.73601979
34.24485098
8 Au 1.77424604 5.10396206 5.44576019 11.92993775 12.64435495
14.92410480 15.58053790 31.40385470
E(LUMO) : 0.20997176 au (symmetry 5)
- E(HOMO) : -0.63296992 au (symmetry 6)
------------------------------------------
gap : 0.84294167 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.565 0.299
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -198.771161162729
@ Nuclear repulsion: 33.750000000000
@ Electronic energy: -232.521161162729
@ Final gradient norm: 0.000000868243
Date and time (Linux) : Wed Jan 22 20:02:04 2020
Host name : nazare014.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 0.7083 -0.0071 0.0037 0.0874 0.0202 0.0000 0.2186
2 F :s 0.0047 0.6336 0.1995 0.0611 0.0465 0.0000 1.2452
3 F :s -0.0001 0.0030 -0.0144 -0.8731 -0.2341 0.0000 -2.2106
4 F :s -0.0015 -0.0016 0.0051 0.0570 0.0117 -0.0000 2.2958
5 F :s -0.0019 -0.0476 0.1398 3.0914 0.4699 -0.0000 3.5207
6 F :pz -0.0061 -0.1272 0.6415 -0.1116 0.1981 0.0000 -0.0183
7 F :pz 0.0030 -0.0093 -0.0039 0.1075 -0.5818 0.0000 -0.3798
8 F :pz 0.0038 0.0154 0.0161 -0.5366 2.6639 -0.0000 1.5200
9 F :pz 0.0014 0.0218 -0.0311 0.2790 -1.4055 0.0000 -0.4894
10 F :dxx -0.0006 0.0011 0.0008 -0.0317 -0.0061 -0.0039 -0.0738
11 F :dyy -0.0006 0.0011 0.0008 -0.0317 -0.0061 0.0039 -0.0738
12 F :dzz -0.0001 0.0026 -0.0031 -0.0327 -0.0116 0.0000 -0.0718
13 F :dxx 0.0011 -0.0021 0.0001 -0.0594 -0.0150 -0.0264 -0.1726
14 F :dyy 0.0011 -0.0021 0.0001 -0.0594 -0.0150 0.0264 -0.1726
15 F :dzz -0.0007 0.0016 -0.0043 -0.0608 -0.0133 -0.0000 -0.1183
16 F :dxx 0.0000 0.0008 -0.0074 -0.5756 -0.1625 -0.3399 -1.3511
17 F :dyy 0.0000 0.0008 -0.0074 -0.5756 -0.1625 0.3399 -1.3511
18 F :dzz 0.0001 0.0090 -0.0260 -0.5780 -0.1560 0.0000 -1.0091
19 F :fxxz -0.0001 0.0003 -0.0005 0.0027 -0.0145 -0.0002 -0.0072
20 F :fyyz -0.0001 0.0003 -0.0005 0.0027 -0.0145 0.0002 -0.0072
21 F :fzzz -0.0001 -0.0003 0.0007 0.0030 -0.0121 0.0000 -0.0069
22 F :fxxz -0.0002 -0.0008 -0.0031 0.0532 -0.2828 0.0074 -0.1753
23 F :fyyz -0.0002 -0.0008 -0.0031 0.0532 -0.2828 -0.0074 -0.1753
24 F :fzzz -0.0002 -0.0041 0.0017 0.0564 -0.2749 0.0000 -0.1654
25 F :g500 -0.0002 0.0002 0.0000 -0.0106 -0.0025 0.0070 -0.0241
26 F :g500 -0.0003 0.0004 0.0000 -0.0213 -0.0049 -0.0000 -0.0481
27 F :g500 -0.0001 0.0006 -0.0003 -0.0205 -0.0045 0.0069 -0.0520
28 F :g500 -0.0002 0.0002 0.0000 -0.0106 -0.0025 -0.0070 -0.0241
29 F :g500 -0.0001 0.0006 -0.0003 -0.0205 -0.0045 -0.0069 -0.0520
30 F :g500 0.0000 0.0009 -0.0011 -0.0111 -0.0054 0.0000 -0.0314
Orbital 8 9 10 11 12 13
1 F :s -0.0842 -0.0273 -0.0000 0.0616 0.4014 0.0000
2 F :s -0.5747 -0.2352 -0.0000 -0.0907 0.8967 0.0000
3 F :s 0.7554 0.3682 -0.0000 -1.1573 -5.4177 -0.0000
4 F :s -1.1635 -1.0696 0.0000 2.2541 8.8283 -0.0000
5 F :s -0.8422 0.1610 -0.0000 0.2580 2.8366 -0.0000
6 F :pz -0.3321 0.5977 0.0000 0.6186 -0.2402 0.0000
7 F :pz -1.1507 1.4893 -0.0000 -0.4498 0.2366 0.0000
8 F :pz 5.1181 -5.7020 0.0000 1.5665 -1.3440 -0.0000
9 F :pz -0.9816 0.3510 0.0000 -0.1546 0.1335 0.0000
10 F :dxx 0.0246 0.0094 0.0025 -0.0582 -0.1610 0.0736
11 F :dyy 0.0246 0.0094 -0.0025 -0.0582 -0.1610 -0.0736
12 F :dzz 0.0257 0.0069 -0.0000 0.0258 -0.1877 -0.0000
13 F :dxx 0.0317 0.0061 -0.0096 -0.0761 -0.4071 0.0215
14 F :dyy 0.0317 0.0061 0.0096 -0.0761 -0.4071 -0.0215
15 F :dzz 0.1117 0.0632 -0.0000 -0.1200 -0.3806 -0.0000
16 F :dxx 0.1862 -0.0523 -0.0609 -0.0767 -1.4490 -0.2287
17 F :dyy 0.1862 -0.0523 0.0609 -0.0767 -1.4490 0.2287
18 F :dzz 0.7237 0.4443 -0.0000 -0.4918 -1.4083 -0.0000
19 F :fxxz -0.0246 0.0257 0.0315 -0.0175 0.0158 -0.0010
20 F :fyyz -0.0246 0.0257 -0.0315 -0.0175 0.0158 0.0010
21 F :fzzz -0.0242 0.0234 0.0000 -0.0142 0.0147 0.0000
22 F :fxxz -0.5526 0.6454 -0.3373 -0.1938 0.1677 0.0009
23 F :fyyz -0.5526 0.6454 0.3373 -0.1938 0.1677 -0.0009
24 F :fzzz -0.5375 0.6733 -0.0000 -0.3611 0.2502 0.0000
25 F :g500 0.0125 0.0087 0.0025 -0.0300 -0.0562 0.0475
26 F :g500 0.0249 0.0175 -0.0000 -0.0599 -0.1124 -0.0000
27 F :g500 0.0128 -0.0020 0.0080 0.0046 -0.1249 0.0521
28 F :g500 0.0125 0.0087 -0.0025 -0.0300 -0.0562 -0.0475
29 F :g500 0.0128 -0.0020 -0.0080 0.0046 -0.1249 -0.0521
30 F :g500 -0.0007 -0.0040 0.0000 0.0261 -0.0750 0.0000
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.6784 -0.3251 0.1894 -0.7121 0.1863 -0.0000 -0.5715
2 F :px -0.0049 0.5023 0.0634 -1.6187 -0.3292 0.0000 1.2527
3 F :px 0.0028 -2.3848 -0.2495 6.9697 1.6195 -0.0000 -6.7893
4 F :px -0.0283 1.0755 -0.0008 -0.6678 -0.2300 0.0000 0.6563
5 F :dxz -0.0026 0.0014 0.0090 0.0007 0.0584 -0.0000 0.0274
6 F :dxz -0.0033 0.0003 0.0661 0.0177 -0.0300 -0.0000 0.0094
7 F :dxz -0.0141 0.0225 0.6183 0.1496 -0.2612 0.0000 -0.1106
8 F :fxxx 0.0000 0.0126 0.0021 -0.0319 -0.0207 0.0141 0.0700
9 F :fxyy 0.0000 0.0126 0.0021 -0.0319 -0.0207 -0.0422 0.0700
10 F :fxzz 0.0010 0.0112 -0.0020 -0.0324 0.0095 -0.0000 0.0786
11 F :fxxx -0.0011 0.2481 0.0264 -0.7567 -0.1443 -0.1481 1.0437
12 F :fxyy -0.0011 0.2481 0.0264 -0.7567 -0.1443 0.4442 1.0437
13 F :fxzz 0.0037 0.2508 0.0445 -0.7635 -0.5837 -0.0000 0.9319
14 F :g500 -0.0004 -0.0008 -0.0121 -0.0018 0.0436 0.0021 0.0153
15 F :g500 -0.0004 -0.0008 -0.0121 -0.0018 0.0436 -0.0062 0.0153
16 F :g500 -0.0009 0.0002 -0.0125 -0.0033 0.0466 0.0000 0.0161
Orbital 8 9 10 11
1 F :px -0.0147 0.0900 0.0000 5.3110
2 F :px 0.0445 -0.1417 -0.0000 -2.5216
3 F :px -0.3331 0.5761 -0.0000 -5.7909
4 F :px 0.0114 -0.0724 -0.0000 -1.0824
5 F :dxz -0.1498 -0.0262 0.0000 -0.0247
6 F :dxz 0.0216 0.5607 -0.0000 0.3448
7 F :dxz 0.4372 -0.0384 -0.0000 -0.0001
8 F :fxxx 0.0028 -0.0192 -0.0022 0.0450
9 F :fxyy 0.0028 -0.0192 0.0067 0.0450
10 F :fxzz 0.0177 0.0289 0.0000 0.0399
11 F :fxxx 0.1240 -0.0742 -0.0041 0.5662
12 F :fxyy 0.1240 -0.0742 0.0124 0.5662
13 F :fxzz -0.1405 -0.1338 0.0000 0.5510
14 F :g500 -0.0873 0.0971 -0.1433 -0.0521
15 F :g500 -0.0873 0.0971 0.4300 -0.0521
16 F :g500 -0.1123 -0.2622 0.0000 -0.0298
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.6784 -0.3251 0.1894 -0.7121 0.1863 -0.0000 -0.5715
2 F :py -0.0049 0.5023 0.0634 -1.6187 -0.3292 0.0000 1.2527
3 F :py 0.0028 -2.3848 -0.2495 6.9697 1.6195 -0.0000 -6.7893
4 F :py -0.0283 1.0755 -0.0008 -0.6678 -0.2300 0.0000 0.6563
5 F :dyz -0.0026 0.0014 0.0090 0.0007 0.0584 -0.0000 0.0274
6 F :dyz -0.0033 0.0003 0.0661 0.0177 -0.0300 -0.0000 0.0094
7 F :dyz -0.0141 0.0225 0.6183 0.1496 -0.2612 0.0000 -0.1106
8 F :fxxy 0.0000 0.0126 0.0021 -0.0319 -0.0207 -0.0422 0.0700
9 F :fyyy 0.0000 0.0126 0.0021 -0.0319 -0.0207 0.0141 0.0700
10 F :fyzz 0.0010 0.0112 -0.0020 -0.0324 0.0095 -0.0000 0.0786
11 F :fxxy -0.0011 0.2481 0.0264 -0.7567 -0.1443 0.4442 1.0437
12 F :fyyy -0.0011 0.2481 0.0264 -0.7567 -0.1443 -0.1481 1.0437
13 F :fyzz 0.0037 0.2508 0.0445 -0.7635 -0.5837 -0.0000 0.9319
14 F :g500 -0.0004 -0.0008 -0.0121 -0.0018 0.0436 -0.0062 0.0153
15 F :g500 -0.0004 -0.0008 -0.0121 -0.0018 0.0436 0.0021 0.0153
16 F :g500 -0.0009 0.0002 -0.0125 -0.0033 0.0466 0.0000 0.0161
Orbital 8 9 10 11
1 F :py -0.0147 0.0900 0.0000 5.3110
2 F :py 0.0445 -0.1417 -0.0000 -2.5216
3 F :py -0.3331 0.5761 -0.0000 -5.7909
4 F :py 0.0114 -0.0724 -0.0000 -1.0824
5 F :dyz -0.1498 -0.0262 0.0000 -0.0247
6 F :dyz 0.0216 0.5607 -0.0000 0.3448
7 F :dyz 0.4372 -0.0384 -0.0000 -0.0001
8 F :fxxy 0.0028 -0.0192 0.0067 0.0450
9 F :fyyy 0.0028 -0.0192 -0.0022 0.0450
10 F :fyzz 0.0177 0.0289 0.0000 0.0399
11 F :fxxy 0.1240 -0.0742 0.0124 0.5662
12 F :fyyy 0.1240 -0.0742 -0.0041 0.5662
13 F :fyzz -0.1405 -0.1338 0.0000 0.5510
14 F :g500 -0.0873 0.0971 0.4300 -0.0521
15 F :g500 -0.0873 0.0971 -0.1433 -0.0521
16 F :g500 -0.1123 -0.2622 0.0000 -0.0298
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :dxy 0.0079 -0.0049 0.1472 -0.0097 -0.0000 -0.1775 -0.0402
2 F :dxy 0.0527 0.0191 0.0430 -0.0396 0.0000 3.8865 1.0199
3 F :dxy 0.6797 0.1219 -0.4575 -0.0131 0.0000 0.1075 -0.0005
4 F :fxyz 0.0004 -0.0629 -0.0020 0.0156 -0.0000 -0.2095 0.7803
5 F :fxyz -0.0148 0.6747 0.0018 0.0607 0.0000 0.0861 -0.3032
6 F :g500 -0.0140 -0.0050 0.0951 -0.0706 -0.2040 -0.4948 -0.1252
7 F :g500 -0.0140 -0.0050 0.0951 -0.0706 0.2040 -0.4948 -0.1252
8 F :g500 -0.0138 -0.0160 0.1042 0.4547 -0.0000 -0.4767 -0.1502
Orbital 8
1 F :dxy -3.7858
2 F :dxy 15.3366
3 F :dxy -0.4290
6 F :g500 -1.6353
7 F :g500 -1.6353
8 F :g500 -1.6441
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7083 -0.0039 0.0017 -0.0320 0.0953 0.0000 -0.0956
2 F :s 0.0045 0.7031 -0.2843 -0.0798 0.1425 0.0000 -0.5587
3 F :s -0.0002 0.0082 0.0020 0.2160 -1.2547 -0.0000 0.7274
4 F :s -0.0012 0.0060 0.0496 -0.1362 -1.1841 -0.0000 -0.7777
5 F :s -0.0013 0.0188 -0.9363 0.6405 10.6553 0.0000 0.5928
6 F :pz -0.0058 0.1302 0.6512 0.4798 0.0749 0.0000 -0.7246
7 F :pz 0.0034 -0.0009 0.0632 -0.2377 -0.1489 -0.0000 -0.5371
8 F :pz 0.0014 -0.0191 -0.3238 1.3331 0.7558 -0.0000 2.7237
9 F :pz 0.0011 -0.0174 0.8239 -1.7268 -3.2497 -0.0000 -1.2420
10 F :dxx -0.0005 0.0022 -0.0022 0.0094 -0.0370 -0.0025 0.0264
11 F :dyy -0.0005 0.0022 -0.0022 0.0094 -0.0370 0.0025 0.0264
12 F :dzz -0.0001 0.0003 -0.0005 0.0139 -0.0356 -0.0000 0.0366
13 F :dxx 0.0012 -0.0005 -0.0024 0.0184 -0.0845 -0.0384 0.0557
14 F :dyy 0.0012 -0.0005 -0.0024 0.0184 -0.0845 0.0384 0.0557
15 F :dzz -0.0009 -0.0007 0.0088 -0.0056 -0.1182 0.0000 0.0171
16 F :dxx 0.0000 0.0053 0.0226 0.0789 -1.1067 -0.4114 0.2395
17 F :dyy 0.0000 0.0053 0.0226 0.0789 -1.1067 0.4114 0.2395
18 F :dzz 0.0005 -0.0005 -0.0136 0.3235 -0.9488 -0.0000 1.1859
19 F :fxxz -0.0001 -0.0000 0.0035 -0.0119 -0.0040 0.0006 -0.0302
20 F :fyyz -0.0001 -0.0000 0.0035 -0.0119 -0.0040 -0.0006 -0.0302
21 F :fzzz -0.0001 0.0003 0.0026 -0.0077 -0.0023 -0.0000 -0.0194
22 F :fxxz 0.0001 0.0008 0.0377 -0.1346 -0.0677 -0.0066 -0.3186
23 F :fyyz 0.0001 0.0008 0.0377 -0.1346 -0.0677 0.0066 -0.3186
24 F :fzzz -0.0000 0.0015 0.0463 -0.1719 -0.0972 0.0000 -0.4241
25 F :g500 -0.0002 0.0004 -0.0004 0.0032 -0.0129 0.0087 0.0106
26 F :g500 -0.0003 0.0009 -0.0007 0.0064 -0.0257 0.0000 0.0212
27 F :g500 -0.0001 0.0006 0.0000 0.0042 -0.0288 0.0079 0.0119
28 F :g500 -0.0002 0.0004 -0.0004 0.0032 -0.0129 -0.0087 0.0106
29 F :g500 -0.0001 0.0006 0.0000 0.0042 -0.0288 -0.0079 0.0119
30 F :g500 0.0001 0.0001 -0.0003 0.0051 -0.0111 -0.0000 0.0116
Orbital 8 9 10 11 12
1 F :s -0.2120 0.0493 0.0539 0.0000 -0.3891
2 F :s -1.2234 0.2527 0.0377 0.0000 -0.8752
3 F :s 2.6554 -1.2438 -0.0322 -0.0000 6.4696
4 F :s -1.1995 0.3925 0.2517 0.0000 -9.2119
5 F :s -10.8593 -0.1927 -2.6870 0.0000 -8.3031
6 F :pz 0.1420 0.1861 -0.2243 0.0000 0.1483
7 F :pz 0.1660 -4.3442 0.2504 -0.0000 -0.0900
8 F :pz -0.8051 17.4919 -2.8600 -0.0000 0.3251
9 F :pz 2.5317 0.1220 1.4662 -0.0000 1.4739
10 F :dxx 0.0762 -0.0297 -0.0344 0.0439 0.1585
11 F :dyy 0.0762 -0.0297 -0.0344 -0.0439 0.1585
12 F :dzz 0.0637 0.0043 0.0063 -0.0000 0.1924
13 F :dxx 0.2012 -0.0497 -0.0441 0.0105 0.4688
14 F :dyy 0.2012 -0.0497 -0.0441 -0.0105 0.4688
15 F :dzz 0.2163 -0.2348 0.1690 -0.0000 0.6109
16 F :dxx 2.0056 -0.4296 0.3225 -0.0958 2.2553
17 F :dyy 2.0056 -0.4296 0.3225 0.0958 2.2553
18 F :dzz 1.2271 -2.8368 -0.8326 -0.0000 1.5699
19 F :fxxz 0.0072 -0.0224 0.0730 0.0244 0.0015
20 F :fyyz 0.0072 -0.0224 0.0730 -0.0244 0.0015
21 F :fzzz 0.0017 -0.0249 0.0486 0.0000 -0.0077
22 F :fxxz 0.0777 -1.5854 0.5254 -0.3300 -0.0520
23 F :fyyz 0.0777 -1.5854 0.5254 0.3300 -0.0520
24 F :fzzz 0.1434 -1.6435 0.7862 0.0000 0.0567
25 F :g500 0.0259 -0.0197 -0.0129 0.0288 0.0577
26 F :g500 0.0518 -0.0395 -0.0259 -0.0000 0.1154
27 F :g500 0.0606 -0.0058 0.0137 0.0217 0.1452
28 F :g500 0.0259 -0.0197 -0.0129 -0.0288 0.0577
29 F :g500 0.0606 -0.0058 0.0137 -0.0217 0.1452
30 F :g500 0.0245 0.0175 0.0010 -0.0000 0.0687
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.7553 -0.3071 -0.5297 0.3689 -0.0000 0.5939 0.2832
2 F :px -0.0033 0.5726 -1.2971 1.4719 -0.0000 -1.5335 -0.5924
3 F :px -0.0019 -2.6528 5.5936 -6.0334 0.0000 7.8351 2.5229
4 F :px 0.0268 1.7542 -1.1722 0.3717 -0.0000 -1.0079 -0.0104
5 F :dxz 0.0001 0.0021 0.0012 -0.0078 0.0000 -0.0424 0.1702
6 F :dxz 0.0000 0.0044 0.0668 0.0947 -0.0000 -0.0210 -0.0085
7 F :dxz 0.0016 -0.0165 0.7276 1.0744 -0.0000 0.1029 -0.9083
8 F :fxxx 0.0002 0.0123 -0.0247 0.0207 0.0134 -0.0723 -0.0157
9 F :fxyy 0.0002 0.0123 -0.0247 0.0207 -0.0401 -0.0723 -0.0157
10 F :fxzz 0.0007 0.0118 -0.0228 0.0251 -0.0000 -0.0707 -0.0233
11 F :fxxx 0.0004 0.2727 -0.5992 0.6408 -0.1535 -1.1351 -0.3574
12 F :fxyy 0.0004 0.2727 -0.5992 0.6408 0.4605 -1.1351 -0.3574
13 F :fxzz 0.0012 0.2721 -0.6075 0.6340 -0.0000 -1.0909 -0.3055
14 F :g500 0.0000 0.0017 -0.0162 -0.0234 -0.0009 -0.0269 0.1124
15 F :g500 0.0000 0.0017 -0.0162 -0.0234 0.0027 -0.0269 0.1124
16 F :g500 0.0002 0.0009 -0.0112 -0.0189 0.0000 -0.0238 0.0943
Orbital 8 9 10 11
1 F :px -0.0317 0.0000 1.5097 4.9497
2 F :px -0.6731 -0.0000 -0.6730 -2.2687
3 F :px 2.4107 -0.0000 -1.7901 -5.7451
4 F :px 0.0988 0.0000 -0.3704 -0.8759
5 F :dxz 0.0241 0.0000 -0.0458 0.0460
6 F :dxz -0.0577 -0.0000 1.0633 -1.1302
7 F :dxz -1.1759 0.0000 0.3223 -0.1205
8 F :fxxx 0.0115 0.0059 0.0536 0.0224
9 F :fxyy 0.0115 -0.0176 0.0536 0.0224
10 F :fxzz -0.0471 -0.0000 -0.1322 0.1026
11 F :fxxx -0.3952 0.0016 0.1744 0.5645
12 F :fxyy -0.3952 -0.0047 0.1744 0.5645
13 F :fxzz 0.5398 0.0000 0.0360 0.6042
14 F :g500 0.0175 -0.1452 -0.2862 0.1751
15 F :g500 0.0175 0.4356 -0.2862 0.1751
16 F :g500 0.0384 0.0000 0.0688 0.1001
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.7553 -0.3071 -0.5297 0.3689 -0.0000 0.5939 0.2832
2 F :py -0.0033 0.5726 -1.2971 1.4719 0.0000 -1.5335 -0.5924
3 F :py -0.0019 -2.6528 5.5936 -6.0334 0.0000 7.8351 2.5229
4 F :py 0.0268 1.7542 -1.1722 0.3717 -0.0000 -1.0079 -0.0104
5 F :dyz 0.0001 0.0021 0.0012 -0.0078 0.0000 -0.0424 0.1702
6 F :dyz 0.0000 0.0044 0.0668 0.0947 0.0000 -0.0210 -0.0085
7 F :dyz 0.0016 -0.0165 0.7276 1.0744 -0.0000 0.1029 -0.9083
8 F :fxxy 0.0002 0.0123 -0.0247 0.0207 -0.0401 -0.0723 -0.0157
9 F :fyyy 0.0002 0.0123 -0.0247 0.0207 0.0134 -0.0723 -0.0157
10 F :fyzz 0.0007 0.0118 -0.0228 0.0251 -0.0000 -0.0707 -0.0233
11 F :fxxy 0.0004 0.2727 -0.5992 0.6408 0.4605 -1.1351 -0.3574
12 F :fyyy 0.0004 0.2727 -0.5992 0.6408 -0.1535 -1.1351 -0.3574
13 F :fyzz 0.0012 0.2721 -0.6075 0.6340 -0.0000 -1.0909 -0.3055
14 F :g500 0.0000 0.0017 -0.0162 -0.0234 0.0027 -0.0269 0.1124
15 F :g500 0.0000 0.0017 -0.0162 -0.0234 -0.0009 -0.0269 0.1124
16 F :g500 0.0002 0.0009 -0.0112 -0.0189 0.0000 -0.0238 0.0943
Orbital 8 9 10 11
1 F :py -0.0317 0.0000 1.5097 4.9497
2 F :py -0.6731 -0.0000 -0.6730 -2.2687
3 F :py 2.4107 -0.0000 -1.7901 -5.7451
4 F :py 0.0988 -0.0000 -0.3704 -0.8759
5 F :dyz 0.0241 0.0000 -0.0458 0.0460
6 F :dyz -0.0577 -0.0000 1.0633 -1.1302
7 F :dyz -1.1759 -0.0000 0.3223 -0.1205
8 F :fxxy 0.0115 -0.0176 0.0536 0.0224
9 F :fyyy 0.0115 0.0059 0.0536 0.0224
10 F :fyzz -0.0471 0.0000 -0.1322 0.1026
11 F :fxxy -0.3952 -0.0047 0.1744 0.5645
12 F :fyyy -0.3952 0.0016 0.1744 0.5645
13 F :fyzz 0.5398 0.0000 0.0360 0.6042
14 F :g500 0.0175 0.4356 -0.2862 0.1751
15 F :g500 0.0175 -0.1452 -0.2862 0.1751
16 F :g500 0.0384 0.0000 0.0688 0.1001
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :dxy 0.0050 0.0878 0.1342 -0.0000 0.0064 -0.1991 0.0336
2 F :dxy 0.0769 0.0211 -0.0017 0.0000 -0.0106 4.0639 -0.4930
3 F :dxy 0.8228 -0.1916 -0.5956 0.0000 0.0677 0.1352 -0.1134
4 F :fxyz -0.0012 0.0488 -0.0396 -0.0000 -0.1239 -0.0871 -0.8247
5 F :fxyz 0.0132 -0.6601 0.5247 0.0000 -0.0609 0.0322 0.4762
6 F :g500 -0.0174 0.0575 0.0852 -0.2042 -0.0807 -0.5126 0.0824
7 F :g500 -0.0174 0.0575 0.0852 0.2042 -0.0807 -0.5126 0.0824
8 F :g500 -0.0158 0.0433 0.0969 -0.0000 0.4696 -0.5271 -0.0372
Orbital 8
1 F :dxy -3.7926
2 F :dxy 15.3357
3 F :dxy -0.4805
6 F :g500 -1.6343
7 F :g500 -1.6343
8 F :g500 -1.6261
Total CPU time used in SIRIUS : 0.62 seconds
Total wall time used in SIRIUS : 0.31 seconds
Date and time (Linux) : Wed Jan 22 20:02:04 2020
Host name : nazare014.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 197
Number of t2 amplitudes : 92228
Total number of amplitudes in ccsd : 92425
Iter. 1: Coupled cluster MP2 energy : -199.4017934980495852
Iter. 1: Coupled cluster CC2 energy : -199.4017516496381290
Iter. 2: Coupled cluster CC2 energy : -199.4071811379765791
Iter. 3: Coupled cluster CC2 energy : -199.4079425737933207
Iter. 4: Coupled cluster CC2 energy : -199.4078479172958680
Iter. 5: Coupled cluster CC2 energy : -199.4078397867689603
Iter. 6: Coupled cluster CC2 energy : -199.4078476565516098
Iter. 7: Coupled cluster CC2 energy : -199.4078474793276428
Iter. 8: Coupled cluster CC2 energy : -199.4078474654928073
Iter. 9: Coupled cluster CC2 energy : -199.4078474600032962
CC2 energy converged to within 0.10D-07 is -199.407847460003
Final 2-norm of the CC vector function: 9.01965507D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.7711611627
Total MP2 energy: -199.4017934980
Total CC2 energy: -199.4078474600
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 92425
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no.168
Start vector guessed from diagonal
... selected element no.183
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8833626332 24.0375200089
2 0.9142646236 24.8784059430
3 0.9207011284 25.0535521487
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.524484826796453
@@ 1 2 -198.493582836379574
@@ 1 3 -198.487146331557938
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.0375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0072 %
Double Excitation Contribution : 3.9928 %
||T1||/||T2|| : 4.9036
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | 0.674295 |
| 7 7 | 1 1 | 183 | | -0.674295 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 168 82 | 14110 | -0.041867 |
| 7 3 7 3 | 1 1 1 1 | 183 97 | 16750 | 0.041867 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | 49642 | 0.063854 |
| 7 5 3 1 | 1 1 1 3 | 100 57 | 51022 | -0.063854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.195967
Printed all double excitations greater than 0.039964
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.8784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3030 %
Double Excitation Contribution : 5.6970 %
||T1||/||T2|| : 4.0685
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | -0.332625 |
| 2 2 | 1 1 | 82 | | -0.260569 |
| 3 3 | 1 1 | 97 | | -0.260569 |
| 6 6 | 1 1 | 168 | | 0.584830 |
| 7 7 | 1 1 | 183 | | 0.584830 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | 16821 | -0.053368 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | 49642 | 0.073521 |
| 7 5 3 1 | 1 1 1 3 | 100 57 | 51022 | 0.073521 |
| 2 5 6 1 | 1 1 1 3 | 169 57 | 60268 | -0.058687 |
| 3 5 7 1 | 1 1 1 3 | 184 57 | 62908 | -0.058687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.194219
Printed all double excitations greater than 0.047737
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.0536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8908 %
Double Excitation Contribution : 4.1092 %
||T1||/||T2|| : 4.8307
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.862330 |
| 2 2 | 1 1 | 82 | | -0.272781 |
| 3 3 | 1 1 | 97 | | -0.272781 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 3 | 168 55 | 14083 | -0.041599 |
| 7 1 7 1 | 1 1 1 3 | 183 55 | 16708 | -0.041599 |
| 5 5 1 1 | 2 1 3 3 | 58 57 | 47725 | 0.048237 |
| 1 5 5 1 | 1 1 2 3 | 142 57 | 56083 | 0.046303 |
| 2 5 6 1 | 1 1 1 3 | 169 57 | 60268 | -0.046465 |
| 3 5 7 1 | 1 1 1 3 | 184 57 | 62908 | -0.046465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9511
Printed all single excitations greater than 0.195848
Printed all double excitations greater than 0.040542
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 184653
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no.168
Start vector guessed from diagonal
... selected element no.183
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8323315936 22.6488947839
2 0.8660202303 23.5656092197
3 0.9004888471 24.5035479950
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.575515866389850
@@ 1 2 -198.541827229724532
@@ 1 3 -198.507358612911133
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.6489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9445 %
Double Excitation Contribution (+/-): 0.4755 % / 0.5800 %
||T1||/||T2|| : 9.6818
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.245926 |
| 2 2 | 1 1 | 82 | | 0.320582 |
| 3 3 | 1 1 | 97 | | 0.320582 |
| 6 6 | 1 1 | 168 | | 0.585452 |
| 7 7 | 1 1 | 183 | | 0.585452 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | -0.022219 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | (+) 49642 | 0.020738 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 49642 | -0.024622 |
| 7 5 3 1 | 1 1 1 3 | 100 57 | (+) 51022 | 0.020738 |
| 7 5 3 1 | 1 1 1 3 | 100 57 | (-) 51022 | -0.024622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.198942
Printed all double excitations greater than 0.020548
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.5656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6587 %
Double Excitation Contribution (+/-): 0.4432 % / 0.8981 %
||T1||/||T2|| : 8.5763
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.256149 |
| 3 3 | 1 1 | 97 | | 0.256149 |
| 6 6 | 1 1 | 168 | | -0.651342 |
| 7 7 | 1 1 | 183 | | 0.651342 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | 0.028543 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | (+) 49642 | -0.026869 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 49642 | 0.028440 |
| 7 5 3 1 | 1 1 1 3 | 100 57 | (+) 51022 | 0.026869 |
| 7 5 3 1 | 1 1 1 3 | 100 57 | (-) 51022 | -0.028440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.198654
Printed all double excitations greater than 0.023163
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.5035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8026 %
Double Excitation Contribution (+/-): 0.4015 % / 0.7959 %
||T1||/||T2|| : 9.0839
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.928532 |
| 5 5 | 1 2 | 140 | | -0.234453 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | -0.021893 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | -0.021893 |
| 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | -0.031859 |
| 1 5 5 1 | 1 1 2 3 | 142 57 | (-) 56083 | -0.025190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.198799
Printed all double excitations greater than 0.021885
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.111
Start vector guessed from diagonal
... selected element no.112
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2653295485 7.2199842875
2 0.7283678183 19.8198965497
3 0.8422588618 22.9190294923
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.142517911464495
@@ 2 2 -198.679479641711112
@@ 2 3 -198.565588598218341
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2200 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5106 %
Double Excitation Contribution : 3.4894 %
||T1||/||T2|| : 5.2591
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | 0.946722 |
| 5 6 | 2 1 | 112 | | 0.251434 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.093393 |
| 5 5 2 1 | 17 6 1 3 | 62 62 | 52330 | 0.054759 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.196480
Printed all double excitations greater than 0.037360
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9766 %
Double Excitation Contribution : 5.0234 %
||T1||/||T2|| : 4.3482
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | -0.233024 |
| 5 6 | 2 1 | 112 | | 0.935866 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 25 12 1 2 | 135 151 | 22035 | -0.045105 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | 0.086154 |
| 1 5 6 1 | 3 7 1 3 | 114 63 | 52528 | 0.058678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.194912
Printed all double excitations greater than 0.044826
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6507 %
Double Excitation Contribution : 6.3493 %
||T1||/||T2|| : 3.8405
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.956818 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 11 8 3 3 | 41 62 | 8947 | -0.053419 |
| 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | -0.058339 |
| 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | 0.133739 |
| 1 1 6 5 | 25 10 1 2 | 136 151 | 65398 | 0.074843 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.193547
Printed all double excitations greater than 0.050396
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.111
Start vector guessed from diagonal
... selected element no.112
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2131069576 5.7989353002
2 0.7141937219 19.4341997667
3 0.8239235640 22.4201006594
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.194740502436190
@@ 2 2 -198.693653738112090
@@ 2 3 -198.583923896013147
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9491 %
Double Excitation Contribution (+/-): 0.2808 % / 0.7702 %
||T1||/||T2|| : 9.7032
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | 0.952568 |
| 5 6 | 2 1 | 112 | | 0.274377 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 7 2 3 | 27 63 | (-) 52441 | 0.022217 |
| 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.040410 |
| 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | -0.025522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.198946
Printed all double excitations greater than 0.020503
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4342 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2666 %
Double Excitation Contribution (+/-): 0.5977 % / 1.1357 %
||T1||/||T2|| : 7.5293
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | -0.203196 |
| 5 6 | 1 1 | 111 | | -0.253093 |
| 5 6 | 2 1 | 112 | | 0.929180 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 2 7 1 3 | 113 63 | (+) 52527 | 0.047620 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | (-) 52527 | -0.041993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.198259
Printed all double excitations greater than 0.026332
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.4201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4967 %
Double Excitation Contribution (+/-): 0.9383 % / 1.5650 %
||T1||/||T2|| : 6.2408
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.952195 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 7 12 2 2 | 22 151 | (+) 21922 | -0.035707 |
| 5 5 6 5 | 7 10 1 2 | 117 149 | (+) 21725 | -0.060273 |
| 1 1 6 5 | 24 10 1 2 | 135 151 | (-) 65397 | -0.067674 |
| 1 1 6 5 | 25 10 1 2 | 136 151 | (-) 65398 | -0.037816 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.197481
Printed all double excitations greater than 0.031643
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.119
Start vector guessed from diagonal
... selected element no.120
Start vector guessed from diagonal
... selected element no. 54
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2653295485 7.2199842875
2 0.7283678183 19.8198965497
3 0.8422588618 22.9190294923
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.142517911464466
@@ 3 2 -198.679479641711083
@@ 3 3 -198.565588598218341
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2200 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5106 %
Double Excitation Contribution : 3.4894 %
||T1||/||T2|| : 5.2591
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | 0.946722 |
| 5 7 | 2 1 | 120 | | 0.251434 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.093393 |
| 7 5 1 1 | 10 17 3 3 | 40 73 | 53914 | 0.054759 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.196480
Printed all double excitations greater than 0.037360
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9766 %
Double Excitation Contribution : 5.0234 %
||T1||/||T2|| : 4.3482
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | -0.233024 |
| 5 7 | 2 1 | 120 | | 0.935866 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 2 23 1 2 | 120 162 | 23626 | -0.045105 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | 0.086154 |
| 3 5 5 1 | 11 18 1 3 | 92 74 | 54112 | 0.058678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.194912
Printed all double excitations greater than 0.044826
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6507 %
Double Excitation Contribution : 6.3493 %
||T1||/||T2|| : 3.8405
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.956818 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 19 2 3 | 26 73 | 10538 | -0.053419 |
| 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | -0.058339 |
| 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | 0.133739 |
| 4 1 6 5 | 3 21 1 2 | 114 162 | 66982 | 0.074843 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.193547
Printed all double excitations greater than 0.050396
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.119
Start vector guessed from diagonal
... selected element no.120
Start vector guessed from diagonal
... selected element no. 54
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2131069576 5.7989353002
2 0.7141937219 19.4341997667
3 0.8239235640 22.4201006594
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.194740502436161
@@ 3 2 -198.693653738112090
@@ 3 3 -198.583923896013147
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9491 %
Double Excitation Contribution (+/-): 0.2808 % / 0.7702 %
||T1||/||T2|| : 9.7032
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | 0.952568 |
| 5 7 | 2 1 | 120 | | 0.274377 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.040410 |
| 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | -0.025522 |
| 7 5 1 1 | 5 18 2 3 | 20 74 | (-) 54040 | 0.022217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.198946
Printed all double excitations greater than 0.020503
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4342 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2666 %
Double Excitation Contribution (+/-): 0.5977 % / 1.1357 %
||T1||/||T2|| : 7.5293
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | -0.203196 |
| 5 7 | 1 1 | 119 | | -0.253093 |
| 5 7 | 2 1 | 120 | | 0.929180 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 10 18 1 3 | 91 74 | (+) 54111 | 0.047620 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | (-) 54111 | -0.041993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.198259
Printed all double excitations greater than 0.026332
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.4201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4967 %
Double Excitation Contribution (+/-): 0.9383 % / 1.5650 %
||T1||/||T2|| : 6.2408
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.952195 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 21 1 2 | 87 160 | (+) 23301 | -0.060273 |
| 5 5 7 5 | 20 22 1 2 | 138 161 | (+) 23498 | -0.035707 |
| 4 1 6 5 | 2 21 1 2 | 113 162 | (-) 66981 | -0.067674 |
| 4 1 6 5 | 3 21 1 2 | 114 162 | (-) 66982 | -0.037816 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.197481
Printed all double excitations greater than 0.031643
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 82232
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 86
Start vector guessed from diagonal
... selected element no. 71
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8833626848 24.0375214116
2 0.8835236337 24.0419010554
3 0.9424713234 25.6459492870
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.524484775247032
@@ 4 2 -198.524323826294591
@@ 4 3 -198.465376136636479
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.0375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6358 %
Double Excitation Contribution : 4.3642 %
||T1||/||T2|| : 4.6812
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | 0.672900 |
| 7 6 | 1 1 | 71 | | 0.673077 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 21 2 2 | 9 49 | 67141 | 0.063740 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | 70111 | 0.063723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.195587
Printed all double excitations greater than 0.041782
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.0419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8773 %
Double Excitation Contribution : 4.1227 %
||T1||/||T2|| : 4.8225
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | 0.671189 |
| 7 6 | 1 1 | 71 | | -0.670706 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 21 2 2 | 9 49 | 67141 | -0.063013 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | 70111 | 0.063058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9530
Printed all single excitations greater than 0.195834
Printed all double excitations greater than 0.040609
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.6459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4607 %
Double Excitation Contribution : 6.5393 %
||T1||/||T2|| : 3.7805
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.668581 |
| 3 2 | 1 1 | 25 | | 0.668446 |
+-----------------------------------------------------------------------------+
| 8 1 1 5 | 1 26 3 1 | 17 140 | 76249 | 0.097664 |
| 8 1 1 5 | 2 26 3 1 | 18 140 | 76250 | 0.054290 |
| 2 2 7 6 | 2 1 1 1 | 87 169 | 79219 | 0.097689 |
| 2 2 7 6 | 3 1 1 1 | 88 169 | 79220 | 0.054299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.193350
Printed all double excitations greater than 0.051144
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 164364
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 86
Start vector guessed from diagonal
... selected element no. 71
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8660204623 23.5656155341
2 0.8840034305 24.0549569898
3 0.9370119467 25.4973920911
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.541826997675599
@@ 4 2 -198.523844029519296
@@ 4 3 -198.470835513298681
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.5656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6587 %
Double Excitation Contribution (+/-): 0.4432 % / 0.8981 %
||T1||/||T2|| : 8.5763
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.256147 |
| 3 2 | 1 1 | 25 | | 0.256146 |
| 6 7 | 1 1 | 86 | | 0.651345 |
| 7 6 | 1 1 | 71 | | 0.651340 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 21 2 2 | 9 49 | (+) 67141 | 0.026870 |
| 8 5 1 1 | 1 21 2 2 | 9 49 | (-) 67141 | -0.028441 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | (+) 70111 | 0.026870 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | (-) 70111 | -0.028441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.198654
Printed all double excitations greater than 0.023163
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.0550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4025 %
Double Excitation Contribution (+/-): 0.5316 % / 1.0659 %
||T1||/||T2|| : 7.8485
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | 0.679827 |
| 7 6 | 1 1 | 71 | | -0.679812 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 21 2 2 | 9 49 | (+) 67141 | -0.030181 |
| 8 5 1 1 | 1 21 2 2 | 9 49 | (-) 67141 | 0.031957 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | (+) 70111 | 0.030181 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | (-) 70111 | -0.031957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.198396
Printed all double excitations greater than 0.025278
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.4974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2273 %
Double Excitation Contribution (+/-): 1.0570 % / 1.7157 %
||T1||/||T2|| : 5.9217
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.651879 |
| 3 2 | 1 1 | 25 | | 0.651851 |
| 6 7 | 1 1 | 86 | | -0.243548 |
| 7 6 | 1 1 | 71 | | -0.243533 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 111 31 | (+) 4491 | -0.045874 |
| 3 5 1 6 | 1 9 3 1 | 31 119 | (+) 17259 | -0.045880 |
| 8 1 1 5 | 1 26 3 1 | 17 140 | (-) 76249 | -0.049944 |
| 2 2 7 6 | 2 1 1 1 | 87 169 | (-) 79219 | -0.049950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.197208
Printed all double excitations greater than 0.033303
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 91836
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no.169
Start vector guessed from diagonal
... selected element no.184
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6345487495 17.2669498223
2 0.7517348387 20.4557455212
3 0.8225804059 22.3835514697
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.773298710512449
@@ 5 2 -198.656112621253953
@@ 5 3 -198.585267054060637
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.2669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5552 %
Double Excitation Contribution : 3.4448 %
||T1||/||T2|| : 5.2942
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.342724 |
| 3 7 | 1 1 | 184 | | 0.342724 |
| 5 1 | 1 3 | 57 | | 0.828573 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.067984 |
| 5 1 1 1 | 27 4 3 3 | 83 58 | 11369 | 0.045498 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.196525
Printed all double excitations greater than 0.037121
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.4557 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4513 %
Double Excitation Contribution : 4.5487 %
||T1||/||T2|| : 4.5809
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.688482 |
| 3 7 | 1 1 | 184 | | -0.688482 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 3 | 26 57 | 11114 | 0.069077 |
| 5 1 1 1 | 13 3 2 3 | 41 57 | 11129 | -0.069077 |
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.067529 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.067529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.195398
Printed all double excitations greater than 0.042655
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8215 %
Double Excitation Contribution : 5.1785 %
||T1||/||T2|| : 4.2791
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.575902 |
| 3 7 | 1 1 | 184 | | 0.575902 |
| 5 1 | 1 3 | 57 | | -0.459165 |
| 5 1 | 2 3 | 58 | | 0.196109 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 3 | 26 57 | 11114 | 0.074580 |
| 5 1 1 1 | 13 3 2 3 | 41 57 | 11129 | 0.074580 |
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.060780 |
| 1 6 5 6 | 13 1 1 1 | 127 168 | 33193 | -0.049944 |
| 6 7 2 7 | 13 1 1 1 | 97 183 | 36133 | -0.049944 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | -0.060780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.194753
Printed all double excitations greater than 0.045513
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 183474
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no.169
Start vector guessed from diagonal
... selected element no.184
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4237743051 11.5314854348
2 0.7178275263 19.5330806143
3 0.7390246855 20.1098846577
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.984073154888904
@@ 5 2 -198.690019933717451
@@ 5 3 -198.668822774507731
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5315 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4617 %
Double Excitation Contribution (+/-): 0.1470 % / 0.3914 %
||T1||/||T2|| : 13.5925
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.944272 |
| 5 1 | 2 3 | 58 | | 0.306081 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 5545 | -0.002971 |
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | 0.004365 |
| 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | 0.008443 |
| 5 1 1 1 | 2 2 2 2 | 30 29 | (-) 5574 | -0.007336 |
| 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | -0.005749 |
| 5 1 1 1 | 9 2 2 2 | 37 29 | (-) 5581 | 0.004950 |
| 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | -0.006650 |
| 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | -0.006650 |
| 5 1 1 1 | 1 3 2 2 | 29 30 | (-) 5771 | -0.003059 |
| 5 1 1 1 | 3 3 1 3 | 3 57 | (-) 11091 | -0.003651 |
| 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | -0.013292 |
| 5 1 1 1 | 6 3 1 3 | 6 57 | (-) 11094 | -0.006947 |
| 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.014306 |
| 5 1 1 1 | 2 4 1 3 | 2 58 | (-) 11288 | -0.003899 |
| 5 1 1 1 | 3 4 1 3 | 3 58 | (-) 11289 | -0.006105 |
| 5 1 1 1 | 5 4 1 3 | 5 58 | (-) 11291 | -0.004594 |
| 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | -0.006561 |
| 5 1 1 1 | 27 4 1 3 | 27 58 | (-) 11313 | -0.003636 |
| 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | -0.006561 |
| 5 1 1 1 | 14 4 2 3 | 42 58 | (-) 11328 | -0.003636 |
| 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | 0.009726 |
| 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.004826 |
| 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.006264 |
| 5 1 1 1 | 22 7 1 3 | 22 61 | (-) 11902 | 0.003454 |
| 5 1 1 1 | 9 7 2 3 | 37 61 | (-) 11917 | 0.003454 |
| 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | -0.007742 |
| 5 1 1 1 | 24 8 3 3 | 80 62 | (-) 12158 | -0.002987 |
| 5 1 1 1 | 21 10 3 3 | 77 64 | (-) 12551 | 0.003981 |
| 5 1 1 1 | 19 12 3 3 | 75 66 | (-) 12945 | 0.003786 |
| 5 1 1 1 | 17 14 3 3 | 73 68 | (-) 13339 | 0.003172 |
| 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | -0.008698 |
| 6 1 2 1 | 4 3 1 3 | 88 57 | (+) 11176 | 0.004753 |
| 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.008389 |
| 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | -0.005179 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | 0.005240 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | -0.006595 |
| 7 1 3 1 | 13 4 1 3 | 112 58 | (-) 11398 | -0.004055 |
| 7 1 3 1 | 9 7 1 3 | 108 61 | (+) 11988 | -0.003317 |
| 7 1 3 1 | 9 7 1 3 | 108 61 | (-) 11988 | 0.003589 |
| 7 1 3 1 | 10 7 1 3 | 109 61 | (+) 11989 | -0.003142 |
| 7 1 3 1 | 10 7 1 3 | 109 61 | (-) 11989 | 0.003277 |
| 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.003591 |
| 1 1 5 1 | 4 2 2 2 | 145 29 | (-) 5689 | -0.003414 |
| 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.003591 |
| 1 1 5 1 | 19 2 2 2 | 160 29 | (-) 5704 | -0.003414 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | 0.005240 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | -0.006595 |
| 1 1 5 1 | 13 4 1 3 | 127 58 | (-) 11413 | -0.004055 |
| 1 1 5 1 | 9 7 1 3 | 123 61 | (+) 12003 | -0.003317 |
| 1 1 5 1 | 9 7 1 3 | 123 61 | (-) 12003 | 0.003589 |
| 1 1 5 1 | 10 7 1 3 | 124 61 | (+) 12004 | -0.003142 |
| 1 1 5 1 | 10 7 1 3 | 124 61 | (-) 12004 | 0.003277 |
| 2 1 6 1 | 7 2 1 3 | 175 56 | (+) 11065 | -0.004438 |
| 2 1 6 1 | 9 2 1 3 | 177 56 | (+) 11067 | -0.005369 |
| 2 1 6 1 | 1 3 1 3 | 169 57 | (-) 11257 | -0.002999 |
| 3 1 7 1 | 14 2 1 3 | 197 56 | (-) 11087 | 0.004662 |
| 3 1 7 1 | 15 2 1 3 | 198 56 | (-) 11088 | -0.003976 |
| 5 2 1 2 | 28 4 2 1 | 56 85 | (-) 16688 | -0.003820 |
| 5 2 1 2 | 26 6 2 1 | 54 87 | (-) 17082 | 0.003684 |
| 5 2 1 2 | 23 9 2 1 | 51 90 | (-) 17673 | 0.003117 |
| 2 2 6 2 | 6 3 1 1 | 174 84 | (-) 16608 | 0.003282 |
| 5 3 1 3 | 13 4 2 1 | 41 100 | (-) 19643 | -0.003820 |
| 5 3 1 3 | 11 6 2 1 | 39 102 | (-) 20037 | 0.003684 |
| 5 3 1 3 | 8 9 2 1 | 36 105 | (-) 20628 | 0.003117 |
| 1 3 5 3 | 18 3 2 1 | 159 99 | (-) 19563 | 0.003282 |
| 1 5 5 5 | 3 2 1 2 | 117 141 | (-) 27837 | 0.003500 |
| 3 5 7 5 | 14 2 1 2 | 197 141 | (-) 27917 | -0.006337 |
| 3 5 7 5 | 11 5 1 2 | 194 144 | (-) 28508 | 0.003148 |
| 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | 0.003558 |
| 6 6 2 6 | 6 1 1 1 | 90 168 | (+) 33156 | 0.003807 |
| 6 6 2 6 | 6 1 1 1 | 90 168 | (-) 33156 | 0.004763 |
| 6 6 2 6 | 8 1 1 1 | 92 168 | (-) 33158 | 0.003298 |
| 6 6 2 6 | 5 2 1 1 | 89 169 | (+) 33353 | -0.003882 |
| 6 6 2 6 | 5 2 1 1 | 89 169 | (-) 33353 | -0.003244 |
| 6 6 2 6 | 4 3 1 1 | 88 170 | (+) 33550 | 0.003104 |
| 6 6 2 6 | 4 3 1 1 | 88 170 | (-) 33550 | 0.003853 |
| 6 6 2 6 | 6 3 1 1 | 90 170 | (-) 33552 | 0.002985 |
| 1 6 5 6 | 27 3 2 1 | 168 170 | (-) 33630 | -0.003344 |
| 1 6 5 6 | 23 7 2 1 | 164 174 | (-) 34418 | -0.003178 |
| 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | -0.007142 |
| 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | 0.009776 |
| 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | 0.003558 |
| 5 7 1 7 | 19 1 3 1 | 75 183 | (+) 36111 | 0.003807 |
| 5 7 1 7 | 19 1 3 1 | 75 183 | (-) 36111 | 0.004763 |
| 5 7 1 7 | 21 1 3 1 | 77 183 | (-) 36113 | 0.003298 |
| 5 7 1 7 | 18 2 3 1 | 74 184 | (+) 36308 | -0.003882 |
| 5 7 1 7 | 18 2 3 1 | 74 184 | (-) 36308 | -0.003244 |
| 5 7 1 7 | 17 3 3 1 | 73 185 | (+) 36505 | 0.003104 |
| 5 7 1 7 | 17 3 3 1 | 73 185 | (-) 36505 | 0.003853 |
| 5 7 1 7 | 19 3 3 1 | 75 185 | (-) 36507 | 0.002985 |
| 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | -0.007142 |
| 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | 0.009776 |
| 1 7 5 7 | 12 3 2 1 | 153 185 | (-) 36585 | -0.003344 |
| 1 7 5 7 | 8 7 2 1 | 149 189 | (-) 37373 | -0.003178 |
| 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.003450 |
| 6 1 1 2 | 2 1 2 1 | 17 46 | (+) 45593 | -0.003854 |
| 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | 0.004351 |
| 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | -0.004963 |
| 6 1 1 2 | 3 2 3 1 | 33 47 | (+) 45755 | -0.003066 |
| 6 1 1 2 | 1 5 3 1 | 31 50 | (+) 46191 | 0.002972 |
| 2 1 5 2 | 15 1 1 1 | 96 46 | (+) 45672 | 0.003329 |
| 2 6 5 5 | 15 2 2 2 | 111 97 | (+) 53133 | 0.005393 |
| 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | -0.006492 |
| 2 6 5 5 | 15 3 2 2 | 111 98 | (-) 53279 | 0.003291 |
| 2 6 5 5 | 15 4 2 2 | 111 99 | (+) 53425 | 0.003119 |
| 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.003450 |
| 7 1 1 3 | 2 1 2 1 | 17 54 | (+) 68077 | -0.003854 |
| 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | 0.004351 |
| 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | -0.004963 |
| 7 1 1 3 | 3 2 3 1 | 33 55 | (+) 68239 | -0.003066 |
| 7 1 1 3 | 1 5 3 1 | 31 58 | (+) 68675 | 0.002972 |
| 3 1 5 3 | 15 1 1 1 | 96 54 | (+) 68156 | 0.003329 |
| 4 7 6 5 | 8 2 1 2 | 119 97 | (+) 74457 | 0.005393 |
| 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | -0.006492 |
| 4 7 6 5 | 8 3 1 2 | 119 98 | (-) 74603 | 0.003291 |
| 4 7 6 5 | 8 4 1 2 | 119 99 | (+) 74749 | 0.003119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.199461
Printed all double excitations greater than 0.002935
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5598 %
Double Excitation Contribution (+/-): 0.6056 % / 0.8346 %
||T1||/||T2|| : 8.2726
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.688767 |
| 3 7 | 1 1 | 184 | | 0.688767 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 3 | 26 57 | (-) 11114 | 0.033682 |
| 5 1 1 1 | 13 3 2 3 | 41 57 | (-) 11129 | 0.033682 |
| 6 1 1 2 | 1 1 3 1 | 31 46 | (+) 45607 | -0.030189 |
| 7 1 1 3 | 1 1 3 1 | 31 54 | (+) 68091 | -0.030189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.198555
Printed all double excitations greater than 0.024002
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.1099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3812 %
Double Excitation Contribution (+/-): 0.5739 % / 1.0449 %
||T1||/||T2|| : 7.7958
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | -0.696668 |
| 3 7 | 1 1 | 184 | | 0.696668 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 3 | 26 57 | (-) 11114 | -0.034217 |
| 5 1 1 1 | 13 3 2 3 | 41 57 | (-) 11129 | 0.034217 |
| 1 6 5 6 | 13 1 1 1 | 127 168 | (-) 33193 | -0.027530 |
| 6 7 2 7 | 13 1 1 1 | 97 183 | (-) 36133 | 0.027530 |
| 6 1 1 2 | 1 1 3 1 | 31 46 | (+) 45607 | 0.032291 |
| 7 1 1 3 | 1 1 3 1 | 31 54 | (+) 68091 | -0.032291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.198375
Printed all double excitations greater than 0.025446
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no.112
Start vector guessed from diagonal
... selected element no.113
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4576736817 12.4539343963
2 0.6456721554 17.5696330944
3 0.8313558337 22.6223430061
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.950173778274859
@@ 6 2 -198.762175304599623
@@ 6 3 -198.576491626299486
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1616 %
Double Excitation Contribution : 4.8384 %
||T1||/||T2|| : 4.4348
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 | 46 | | 0.941038 |
| 5 2 | 2 1 | 47 | | 0.246280 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 13 7 2 2 | 41 22 | 4199 | -0.046066 |
| 1 2 5 1 | 3 13 1 3 | 117 43 | 8433 | 0.068569 |
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.124467 |
| 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | -0.051692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.195102
Printed all double excitations greater than 0.043993
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2560 %
Double Excitation Contribution : 4.7440 %
||T1||/||T2|| : 4.4810
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 112 | | 0.964111 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 24 13 2 3 | 52 43 | 8368 | 0.058014 |
| 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | 0.095143 |
| 5 5 1 6 | 22 15 1 1 | 22 125 | 24574 | -0.054416 |
| 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | -0.048950 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.050815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.195198
Printed all double excitations greater than 0.043562
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.6223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4476 %
Double Excitation Contribution : 4.5524 %
||T1||/||T2|| : 4.5789
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 113 | | 0.951271 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 25 13 2 3 | 53 43 | 8369 | 0.056076 |
| 7 2 3 1 | 6 12 1 3 | 105 42 | 8223 | 0.089072 |
| 5 5 1 6 | 23 15 1 1 | 23 125 | 24575 | -0.048010 |
| 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | -0.049718 |
| 2 5 5 5 | 4 13 2 2 | 100 152 | 51054 | -0.048126 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.195395
Printed all double excitations greater than 0.042673
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no.112
Start vector guessed from diagonal
... selected element no.113
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4160985210 11.3226167244
2 0.6331330602 17.2284269567
3 0.8273903224 22.5144359536
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.991748938993510
@@ 6 2 -198.774714399820652
@@ 6 3 -198.580457137633402
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3226 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7257 %
Double Excitation Contribution (+/-): 0.2960 % / 0.9782 %
||T1||/||T2|| : 8.8020
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 | 46 | | 0.953403 |
| 5 2 | 2 1 | 47 | | 0.265969 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 3 13 1 3 | 117 43 | (-) 8433 | 0.031344 |
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.050821 |
| 6 5 2 6 | 3 15 1 1 | 87 125 | (-) 24639 | -0.025187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.198722
Printed all double excitations greater than 0.022577
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3067 %
Double Excitation Contribution (+/-): 0.6125 % / 1.0808 %
||T1||/||T2|| : 7.6194
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 112 | | 0.978195 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 24 13 2 3 | 52 43 | (-) 8368 | 0.028609 |
| 7 2 3 1 | 5 12 1 3 | 104 42 | (-) 8222 | 0.047220 |
| 6 1 1 1 | 14 8 1 3 | 14 62 | (+) 37828 | -0.045085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.198299
Printed all double excitations greater than 0.026025
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.5144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3579 %
Double Excitation Contribution (+/-): 0.5639 % / 1.0783 %
||T1||/||T2|| : 7.7393
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 113 | | 0.957817 |
| 5 2 | 2 1 | 47 | | 0.218126 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 25 13 2 3 | 53 43 | (-) 8369 | 0.027573 |
| 7 2 3 1 | 6 12 1 3 | 105 42 | (-) 8223 | 0.043855 |
| 6 1 1 1 | 15 8 1 3 | 15 62 | (+) 37829 | -0.044249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198351
Printed all double excitations greater than 0.025629
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 54
Start vector guessed from diagonal
... selected element no.120
Start vector guessed from diagonal
... selected element no.121
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4576736817 12.4539343963
2 0.6456721554 17.5696330944
3 0.8313558337 22.6223430061
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.950173778274859
@@ 7 2 -198.762175304599594
@@ 7 3 -198.576491626299486
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1616 %
Double Excitation Contribution : 4.8384 %
||T1||/||T2|| : 4.4348
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 | 54 | | 0.941038 |
| 5 3 | 2 1 | 55 | | 0.246280 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 21 7 2 2 | 49 22 | 4207 | -0.046066 |
| 1 3 5 1 | 11 13 1 3 | 125 43 | 8441 | 0.068569 |
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.124467 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | -0.051692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.195102
Printed all double excitations greater than 0.043993
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2560 %
Double Excitation Contribution : 4.7440 %
||T1||/||T2|| : 4.4810
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 120 | | 0.964111 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 13 3 3 | 60 43 | 8376 | 0.058014 |
| 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | 0.095143 |
| 5 5 1 7 | 14 18 2 1 | 42 136 | 26772 | -0.054416 |
| 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | -0.048950 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.050815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.195198
Printed all double excitations greater than 0.043562
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.6223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4476 %
Double Excitation Contribution : 4.5524 %
||T1||/||T2|| : 4.5789
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 121 | | 0.951271 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 5 13 3 3 | 61 43 | 8377 | 0.056076 |
| 7 3 3 1 | 14 12 1 3 | 113 42 | 8231 | 0.089072 |
| 5 5 1 7 | 15 18 2 1 | 43 136 | 26773 | -0.048010 |
| 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | -0.049718 |
| 3 5 5 5 | 4 24 1 2 | 85 163 | 67245 | -0.048126 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.195395
Printed all double excitations greater than 0.042673
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 54
Start vector guessed from diagonal
... selected element no.120
Start vector guessed from diagonal
... selected element no.121
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4160985210 11.3226167244
2 0.6331330602 17.2284269567
3 0.8273903224 22.5144359536
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.991748938993510
@@ 7 2 -198.774714399820652
@@ 7 3 -198.580457137633374
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3226 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7257 %
Double Excitation Contribution (+/-): 0.2960 % / 0.9782 %
||T1||/||T2|| : 8.8020
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 | 54 | | 0.953403 |
| 5 3 | 2 1 | 55 | | 0.265969 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 11 13 1 3 | 125 43 | (-) 8441 | 0.031344 |
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.050821 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | (-) 26837 | -0.025187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.198722
Printed all double excitations greater than 0.022577
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3067 %
Double Excitation Contribution (+/-): 0.6125 % / 1.0808 %
||T1||/||T2|| : 7.6194
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 120 | | 0.978195 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 13 3 3 | 60 43 | (-) 8376 | 0.028609 |
| 7 3 3 1 | 13 12 1 3 | 112 42 | (-) 8230 | 0.047220 |
| 1 1 7 1 | 11 18 1 3 | 130 72 | (+) 54004 | -0.045085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.198299
Printed all double excitations greater than 0.026025
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.5144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3579 %
Double Excitation Contribution (+/-): 0.5639 % / 1.0783 %
||T1||/||T2|| : 7.7393
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 121 | | 0.957817 |
| 5 3 | 2 1 | 55 | | 0.218126 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 5 13 3 3 | 61 43 | (-) 8377 | 0.027573 |
| 7 3 3 1 | 14 12 1 3 | 113 42 | (-) 8231 | 0.043855 |
| 1 1 7 1 | 12 18 1 3 | 131 72 | (+) 54005 | -0.044249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198351
Printed all double excitations greater than 0.025629
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 82232
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 71
Start vector guessed from diagonal
... selected element no. 86
Start vector guessed from diagonal
... selected element no. 40
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7517361407 20.4557809501
2 0.7537852378 20.5115397180
3 1.0738314327 29.2204396925
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.656111319268177
@@ 8 2 -198.654062222186553
@@ 8 3 -198.334016027280711
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.4558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4515 %
Double Excitation Contribution : 4.5485 %
||T1||/||T2|| : 4.5810
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.688517 |
| 3 6 | 1 1 | 71 | | 0.688447 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | 0.069069 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | 0.069076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.195399
Printed all double excitations greater than 0.042655
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.5115 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6019 %
Double Excitation Contribution : 4.3981 %
||T1||/||T2|| : 4.6623
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | -0.688794 |
| 3 6 | 1 1 | 71 | | 0.688805 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | 0.069109 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | -0.069108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.195552
Printed all double excitations greater than 0.041944
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.2204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7051 %
Double Excitation Contribution : 6.2949 %
||T1||/||T2|| : 3.8582
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 | 40 | | 0.682883 |
| 7 2 | 1 1 | 25 | | 0.682901 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 1 6 2 1 | 29 30 | 5771 | 0.053621 |
| 5 3 1 2 | 16 6 2 1 | 44 30 | 5786 | 0.053621 |
| 1 3 5 2 | 13 5 1 1 | 127 29 | 5671 | 0.094670 |
| 1 3 5 2 | 1 5 2 1 | 142 29 | 5686 | 0.094666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.193603
Printed all double excitations greater than 0.050179
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 164364
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 71
Start vector guessed from diagonal
... selected element no. 86
Start vector guessed from diagonal
... selected element no. 40
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7390270561 20.1099491641
2 0.7541075366 20.5203099131
3 1.0665141008 29.0213249620
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.668820403940288
@@ 8 2 -198.653739923438565
@@ 8 3 -198.341333359212513
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.1099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3813 %
Double Excitation Contribution (+/-): 0.5739 % / 1.0448 %
||T1||/||T2|| : 7.7960
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.696694 |
| 3 6 | 1 1 | 71 | | 0.696643 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | 0.034214 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.034216 |
| 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | -0.032288 |
| 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.032290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.198375
Printed all double excitations greater than 0.025446
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.5203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2539 %
Double Excitation Contribution (+/-): 0.6127 % / 1.1334 %
||T1||/||T2|| : 7.5014
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | -0.698292 |
| 3 6 | 1 1 | 71 | | 0.698313 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | 0.035041 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | -0.035040 |
| 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | -0.033070 |
| 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | 0.033069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.198246
Printed all double excitations greater than 0.026428
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.0213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4801 %
Double Excitation Contribution (+/-): 0.9345 % / 1.5855 %
||T1||/||T2|| : 6.2196
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 | 40 | | 0.695146 |
| 7 2 | 1 1 | 25 | | 0.695177 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 13 5 1 1 | 127 29 | (+) 5671 | 0.044243 |
| 1 3 5 2 | 13 5 1 1 | 127 29 | (-) 5671 | 0.048260 |
| 1 3 5 2 | 1 5 2 1 | 142 29 | (+) 5686 | 0.044241 |
| 1 3 5 2 | 1 5 2 1 | 142 29 | (-) 5686 | 0.048257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.197464
Printed all double excitations greater than 0.031749
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 197
Number of t2 amplitudes : 92228
Total number of amplitudes in ccsd : 92425
Iter. 1: Coupled cluster RSTAR energy : -199.4078474600032962
Iter. 1: Coupled cluster CCSD energy : -199.3941640074259851
Iter. 2: Coupled cluster CCSD energy : -199.4019072423140813
Iter. 3: Coupled cluster CCSD energy : -199.4034103093443946
Iter. 4: Coupled cluster CCSD energy : -199.4034585279523810
Iter. 5: Coupled cluster CCSD energy : -199.4034848461762124
Iter. 6: Coupled cluster CCSD energy : -199.4034758503617013
Iter. 7: Coupled cluster CCSD energy : -199.4034725178299539
Iter. 8: Coupled cluster CCSD energy : -199.4034721669702890
Iter. 9: Coupled cluster CCSD energy : -199.4034718411448921
Iter. 10: Coupled cluster CCSD energy : -199.4034718256389453
Iter. 11: Coupled cluster CCSD energy : -199.4034717883775158
Iter. 12: Coupled cluster CCSD energy : -199.4034717848797982
CCSD energy converged to within 0.10D-07 is -199.403471784880
Final 2-norm of the CC vector function: 1.05178629D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.7711611627
Total RSTAR energy: -199.4078474600
Total CCSD energy: -199.4034717849
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 92425
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7248304229 19.7236391250
2 0.7338912033 19.9701955010
3 0.8920977842 24.2752155585
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.678641361965362
@@ 1 2 -198.669580581590793
@@ 1 3 -198.511374000687539
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.7236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2151 %
Double Excitation Contribution : 98.7849 %
||T1||/||T2|| : 0.1109
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | -0.073138 |
| 7 7 | 1 1 | 183 | | 0.073138 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.568170 |
| 5 5 6 6 | 2 1 1 1 | 112 111 | 25830 | -0.293357 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.568170 |
| 5 5 7 7 | 2 1 1 1 | 120 119 | 37493 | 0.293357 |
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.243714 |
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | -0.243714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.022046
Printed all double excitations greater than 0.198781
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.6914 %
Double Excitation Contribution : 97.3086 %
||T1||/||T2|| : 0.1663
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 140 | | -0.118114 |
| 6 6 | 1 1 | 168 | | 0.069535 |
| 7 7 | 1 1 | 183 | | 0.069535 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | 0.558615 |
| 5 5 6 6 | 2 1 1 1 | 112 111 | 25830 | 0.286331 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.558615 |
| 5 5 7 7 | 2 1 1 1 | 120 119 | 37493 | 0.286331 |
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | -0.252114 |
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | -0.252114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.032811
Printed all double excitations greater than 0.197290
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1802 %
Double Excitation Contribution : 3.8198 %
||T1||/||T2|| : 5.0179
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.254656 |
| 3 3 | 1 1 | 97 | | -0.254656 |
| 6 6 | 1 1 | 168 | | 0.643320 |
| 7 7 | 1 1 | 183 | | -0.643320 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 168 82 | 14110 | -0.046020 |
| 7 3 7 3 | 1 1 1 1 | 183 97 | 16750 | 0.046020 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | 49642 | 0.054775 |
| 7 5 3 1 | 1 1 1 3 | 100 57 | 51022 | -0.054775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.196143
Printed all double excitations greater than 0.039089
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 184653
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8334094404 22.6782244871
2 0.8712414539 23.7076859427
3 0.8997791626 24.4842364970
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.570062344474337
@@ 1 2 -198.532230330944145
@@ 1 3 -198.503692622303930
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.6782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0105 %
Double Excitation Contribution (+/-): 0.3853 % / 0.6042 %
||T1||/||T2|| : 10.0032
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.265047 |
| 2 2 | 1 1 | 82 | | 0.355250 |
| 3 3 | 1 1 | 97 | | 0.355250 |
| 6 6 | 1 1 | 168 | | 0.558569 |
| 7 7 | 1 1 | 183 | | 0.558569 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 49642 | -0.023056 |
| 7 5 3 1 | 1 1 1 3 | 100 57 | (-) 51022 | -0.023056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.199008
Printed all double excitations greater than 0.019894
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.7077 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8607 %
Double Excitation Contribution (+/-): 0.2846 % / 0.8547 %
||T1||/||T2|| : 9.3150
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.321541 |
| 3 3 | 1 1 | 97 | | 0.321541 |
| 6 6 | 1 1 | 168 | | -0.622023 |
| 7 7 | 1 1 | 183 | | 0.622023 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | 0.026466 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 49642 | 0.025338 |
| 7 5 3 1 | 1 1 1 3 | 100 57 | (-) 51022 | -0.025338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198857
Printed all double excitations greater than 0.021348
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.4842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8143 %
Double Excitation Contribution (+/-): 0.2792 % / 0.9064 %
||T1||/||T2|| : 9.1290
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.914775 |
| 5 5 | 1 2 | 140 | | -0.269009 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | -0.025436 |
| 5 5 1 1 | 2 1 3 3 | 58 57 | (-) 47725 | -0.029342 |
| 1 5 5 1 | 1 1 2 3 | 142 57 | (-) 56083 | -0.024142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.198811
Printed all double excitations greater than 0.021778
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2634959057 7.1700883280
2 0.7410222432 20.1642409680
3 0.8579673411 23.3464789586
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.139975879171061
@@ 2 2 -198.662449541675102
@@ 2 3 -198.545504443766220
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5622 %
Double Excitation Contribution : 4.4378 %
||T1||/||T2|| : 4.6404
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | 0.939867 |
| 5 6 | 2 1 | 112 | | 0.257961 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 3 3 | 33 62 | 52301 | -0.044835 |
| 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.121424 |
| 5 5 2 1 | 17 6 1 3 | 62 62 | 52330 | 0.060823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.195512
Printed all double excitations greater than 0.042132
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1642 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2829 %
Double Excitation Contribution : 4.7171 %
||T1||/||T2|| : 4.4944
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | -0.244464 |
| 5 6 | 2 1 | 112 | | 0.925078 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | 0.049573 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | 0.076331 |
| 1 5 6 1 | 3 7 1 3 | 114 63 | 52528 | 0.060557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.195226
Printed all double excitations greater than 0.043438
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1953 %
Double Excitation Contribution : 6.8047 %
||T1||/||T2|| : 3.7008
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.944365 |
+-----------------------------------------------------------------------------+
| 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | 0.151842 |
| 1 1 6 5 | 25 10 1 2 | 136 151 | 65398 | 0.079964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.193075
Printed all double excitations greater than 0.052172
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2100106946 5.7146816988
2 0.7239302882 19.6991452130
3 0.8389358275 22.8286051298
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.193461090286803
@@ 2 2 -198.679541496694952
@@ 2 3 -198.564535957372328
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8201 %
Double Excitation Contribution (+/-): 0.2147 % / 0.9652 %
||T1||/||T2|| : 9.1516
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | 0.949411 |
| 5 6 | 2 1 | 112 | | 0.282251 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 7 2 3 | 27 63 | (-) 52441 | 0.026629 |
| 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.048401 |
| 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | -0.027995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.198817
Printed all double excitations greater than 0.021725
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5142 %
Double Excitation Contribution (+/-): 0.3929 % / 1.0929 %
||T1||/||T2|| : 8.1428
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | -0.268197 |
| 5 6 | 1 1 | 111 | | -0.262884 |
| 5 6 | 2 1 | 112 | | 0.909611 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 2 7 1 3 | 113 63 | (+) 52527 | 0.036861 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | (-) 52527 | -0.040100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.198509
Printed all double excitations greater than 0.024378
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8286 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6205 %
Double Excitation Contribution (+/-): 0.6781 % / 1.7014 %
||T1||/||T2|| : 6.4051
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.929357 |
| 5 6 | 2 1 | 112 | | 0.235996 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 7 10 1 2 | 117 149 | (+) 21725 | -0.052103 |
| 1 1 6 5 | 24 10 1 2 | 135 151 | (-) 65397 | -0.078303 |
| 1 1 6 5 | 25 10 1 2 | 136 151 | (-) 65398 | -0.041339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.197606
Printed all double excitations greater than 0.030851
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2634959057 7.1700883280
2 0.7410222432 20.1642409680
3 0.8579673411 23.3464789586
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.139975879171061
@@ 3 2 -198.662449541675102
@@ 3 3 -198.545504443766248
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5622 %
Double Excitation Contribution : 4.4378 %
||T1||/||T2|| : 4.6404
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | 0.939867 |
| 5 7 | 2 1 | 120 | | 0.257961 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 17 1 3 | 11 73 | 53885 | -0.044835 |
| 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.121424 |
| 7 5 1 1 | 10 17 3 3 | 40 73 | 53914 | 0.060823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.195512
Printed all double excitations greater than 0.042132
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1642 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2829 %
Double Excitation Contribution : 4.7171 %
||T1||/||T2|| : 4.4944
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | -0.244464 |
| 5 7 | 2 1 | 120 | | 0.925078 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | 0.049573 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | 0.076331 |
| 3 5 5 1 | 11 18 1 3 | 92 74 | 54112 | 0.060557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.195226
Printed all double excitations greater than 0.043438
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1953 %
Double Excitation Contribution : 6.8047 %
||T1||/||T2|| : 3.7008
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.944365 |
+-----------------------------------------------------------------------------+
| 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | 0.151842 |
| 4 1 6 5 | 3 21 1 2 | 114 162 | 66982 | 0.079964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.193075
Printed all double excitations greater than 0.052172
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2100106946 5.7146816988
2 0.7239302882 19.6991452130
3 0.8389358275 22.8286051298
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.193461090286803
@@ 3 2 -198.679541496694981
@@ 3 3 -198.564535957372357
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8201 %
Double Excitation Contribution (+/-): 0.2147 % / 0.9652 %
||T1||/||T2|| : 9.1516
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | 0.949411 |
| 5 7 | 2 1 | 120 | | 0.282251 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.048401 |
| 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | -0.027995 |
| 7 5 1 1 | 5 18 2 3 | 20 74 | (-) 54040 | 0.026629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.198817
Printed all double excitations greater than 0.021725
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5142 %
Double Excitation Contribution (+/-): 0.3929 % / 1.0929 %
||T1||/||T2|| : 8.1428
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | -0.268197 |
| 5 7 | 1 1 | 119 | | -0.262884 |
| 5 7 | 2 1 | 120 | | 0.909611 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 10 18 1 3 | 91 74 | (+) 54111 | 0.036861 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | (-) 54111 | -0.040100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.198509
Printed all double excitations greater than 0.024378
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8286 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6205 %
Double Excitation Contribution (+/-): 0.6781 % / 1.7014 %
||T1||/||T2|| : 6.4051
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.929357 |
| 5 7 | 2 1 | 120 | | 0.235996 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 21 1 2 | 87 160 | (+) 23301 | -0.052103 |
| 4 1 6 5 | 2 21 1 2 | 113 162 | (-) 66981 | -0.078303 |
| 4 1 6 5 | 3 21 1 2 | 114 162 | (-) 66982 | -0.041339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.197606
Printed all double excitations greater than 0.030851
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 82232
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7248304980 19.7236411672
2 0.8918459934 24.2683639813
3 0.8920979483 24.2752200234
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.678641286917042
@@ 4 2 -198.511625791523642
@@ 4 3 -198.511373836605941
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.7236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6881 %
Double Excitation Contribution : 99.3119 %
||T1||/||T2|| : 0.0832
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | -0.055039 |
| 7 6 | 1 1 | 71 | | -0.055039 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.855139 |
| 8 5 6 6 | 2 9 1 1 | 112 119 | 17340 | -0.220760 |
| 8 5 6 6 | 1 10 1 1 | 111 120 | 17485 | -0.220760 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | 0.366810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.016590
Printed all double excitations greater than 0.199311
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.2684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3023 %
Double Excitation Contribution : 3.6977 %
||T1||/||T2|| : 5.1033
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.254093 |
| 3 2 | 1 1 | 25 | | -0.254093 |
| 6 7 | 1 1 | 86 | | 0.643681 |
| 7 6 | 1 1 | 71 | | -0.643681 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 21 2 2 | 9 49 | 67141 | -0.054800 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | 70111 | 0.054800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.196267
Printed all double excitations greater than 0.038459
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6253 %
Double Excitation Contribution : 4.3747 %
||T1||/||T2|| : 4.6753
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.253903 |
| 3 2 | 1 1 | 25 | | 0.253903 |
| 6 7 | 1 1 | 86 | | 0.641468 |
| 7 6 | 1 1 | 71 | | 0.641467 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.050835 |
| 8 5 1 1 | 1 21 2 2 | 9 49 | 67141 | 0.054617 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | 70111 | 0.054617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.195576
Printed all double excitations greater than 0.041832
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 164364
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7056105843 19.2006407118
2 0.8712414659 23.7076862686
3 0.8922092239 24.2782479885
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.697861200587965
@@ 4 2 -198.532230318966043
@@ 4 3 -198.511262560932266
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.2006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.3240 %
Double Excitation Contribution (+/-): 0.2197 % / 97.4563 %
||T1||/||T2|| : 0.1543
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | -0.102032 |
| 7 6 | 1 1 | 71 | | 0.102032 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | 0.865258 |
| 8 5 6 6 | 2 9 1 1 | 112 119 | (-) 17340 | 0.222878 |
| 8 5 6 6 | 1 10 1 1 | 111 120 | (-) 17485 | 0.222878 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | -0.317167 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.030490
Printed all double excitations greater than 0.197662
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.7077 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8607 %
Double Excitation Contribution (+/-): 0.2847 % / 0.8546 %
||T1||/||T2|| : 9.3151
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.321536 |
| 3 2 | 1 1 | 25 | | 0.321536 |
| 6 7 | 1 1 | 86 | | 0.622025 |
| 7 6 | 1 1 | 71 | | 0.622025 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 21 2 2 | 9 49 | (-) 67141 | -0.025336 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | (-) 70111 | -0.025336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.198857
Printed all double excitations greater than 0.021348
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6365 %
Double Excitation Contribution (+/-): 0.3077 % / 1.0558 %
||T1||/||T2|| : 8.5053
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.267265 |
| 3 2 | 1 1 | 25 | | -0.267265 |
| 6 7 | 1 1 | 86 | | 0.647386 |
| 7 6 | 1 1 | 71 | | -0.647386 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | 0.023654 |
| 8 5 1 1 | 1 21 2 2 | 9 49 | (-) 67141 | 0.027399 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | (-) 70111 | -0.027399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.198632
Printed all double excitations greater than 0.023354
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 91836
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6345448884 17.2668447577
2 0.7621357266 20.7387680779
3 0.8404876795 22.8708331697
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.768926896443276
@@ 5 2 -198.641336058232469
@@ 5 3 -198.562984105412852
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.2668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8589 %
Double Excitation Contribution : 4.1411 %
||T1||/||T2|| : 4.8113
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.323454 |
| 3 7 | 1 1 | 184 | | 0.323454 |
| 5 1 | 1 3 | 57 | | 0.837350 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.088827 |
| 5 1 1 1 | 27 4 3 3 | 83 58 | 11369 | 0.051015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.195815
Printed all double excitations greater than 0.040699
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.7388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7489 %
Double Excitation Contribution : 4.2511 %
||T1||/||T2|| : 4.7459
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.687923 |
| 3 7 | 1 1 | 184 | | -0.687923 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 3 | 26 57 | 11114 | 0.065832 |
| 5 1 1 1 | 13 3 2 3 | 41 57 | 11129 | -0.065832 |
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.059968 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.059968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.195703
Printed all double excitations greater than 0.041236
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8708 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1043 %
Double Excitation Contribution : 4.8957 %
||T1||/||T2|| : 4.4075
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.586706 |
| 3 7 | 1 1 | 184 | | 0.586706 |
| 5 1 | 1 3 | 57 | | -0.424372 |
| 5 1 | 2 3 | 58 | | 0.221852 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 3 | 26 57 | 11114 | 0.069775 |
| 5 1 1 1 | 13 3 2 3 | 41 57 | 11129 | 0.069775 |
| 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | -0.055446 |
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.051504 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | -0.051504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.195043
Printed all double excitations greater than 0.044253
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 183474
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4116704309 11.2021222623
2 0.7229404158 19.6722094164
3 0.7462031147 20.3052196528
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.991801354008288
@@ 5 2 -198.680531369036004
@@ 5 3 -198.657268670178695
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3797 %
Double Excitation Contribution (+/-): 0.1318 % / 0.4885 %
||T1||/||T2|| : 12.6574
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.941870 |
| 5 1 | 2 3 | 58 | | 0.311024 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 5545 | -0.003246 |
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | 0.007060 |
| 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | 0.009292 |
| 5 1 1 1 | 2 2 2 2 | 30 29 | (-) 5574 | -0.009070 |
| 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | -0.006034 |
| 5 1 1 1 | 9 2 2 2 | 37 29 | (-) 5581 | 0.005028 |
| 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | -0.007006 |
| 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | -0.007006 |
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 5768 | 0.003719 |
| 5 1 1 1 | 1 3 2 2 | 29 30 | (-) 5771 | -0.004077 |
| 5 1 1 1 | 3 3 1 3 | 3 57 | (-) 11091 | -0.004343 |
| 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | -0.011940 |
| 5 1 1 1 | 6 3 1 3 | 6 57 | (-) 11094 | -0.005292 |
| 5 1 1 1 | 27 3 1 3 | 27 57 | (-) 11115 | -0.004487 |
| 5 1 1 1 | 14 3 2 3 | 42 57 | (-) 11130 | -0.004487 |
| 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.012549 |
| 5 1 1 1 | 2 4 1 3 | 2 58 | (-) 11288 | -0.003889 |
| 5 1 1 1 | 3 4 1 3 | 3 58 | (-) 11289 | -0.005788 |
| 5 1 1 1 | 5 4 1 3 | 5 58 | (-) 11291 | -0.003852 |
| 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | -0.006160 |
| 5 1 1 1 | 27 4 1 3 | 27 58 | (-) 11313 | -0.003743 |
| 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | -0.006160 |
| 5 1 1 1 | 14 4 2 3 | 42 58 | (-) 11328 | -0.003743 |
| 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | 0.011591 |
| 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.005997 |
| 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.008433 |
| 5 1 1 1 | 27 5 3 3 | 83 59 | (-) 11567 | -0.003530 |
| 5 1 1 1 | 22 7 1 3 | 22 61 | (-) 11902 | 0.003492 |
| 5 1 1 1 | 9 7 2 3 | 37 61 | (-) 11917 | 0.003492 |
| 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | -0.009461 |
| 5 1 1 1 | 24 8 3 3 | 80 62 | (-) 12158 | -0.004137 |
| 5 1 1 1 | 21 10 3 3 | 77 64 | (-) 12551 | 0.004635 |
| 5 1 1 1 | 19 12 3 3 | 75 66 | (-) 12945 | 0.004095 |
| 5 1 1 1 | 17 14 3 3 | 73 68 | (-) 13339 | 0.003351 |
| 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | -0.007055 |
| 6 1 2 1 | 4 3 1 3 | 88 57 | (+) 11176 | 0.003855 |
| 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.008370 |
| 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | -0.005933 |
| 7 1 3 1 | 14 3 1 3 | 113 57 | (-) 11201 | -0.003840 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | 0.005167 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | -0.006692 |
| 7 1 3 1 | 13 4 1 3 | 112 58 | (-) 11398 | -0.004306 |
| 7 1 3 1 | 9 7 1 3 | 108 61 | (+) 11988 | -0.003234 |
| 7 1 3 1 | 9 7 1 3 | 108 61 | (-) 11988 | 0.003753 |
| 7 1 3 1 | 10 7 1 3 | 109 61 | (-) 11989 | 0.003366 |
| 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.003923 |
| 1 1 5 1 | 1 2 2 2 | 142 29 | (-) 5686 | -0.003178 |
| 1 1 5 1 | 4 2 2 2 | 145 29 | (-) 5689 | -0.003925 |
| 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.003923 |
| 1 1 5 1 | 16 2 2 2 | 157 29 | (-) 5701 | -0.003178 |
| 1 1 5 1 | 19 2 2 2 | 160 29 | (-) 5704 | -0.003925 |
| 1 1 5 1 | 14 3 1 3 | 128 57 | (-) 11216 | -0.003840 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | 0.005167 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | -0.006692 |
| 1 1 5 1 | 13 4 1 3 | 127 58 | (-) 11413 | -0.004306 |
| 1 1 5 1 | 9 7 1 3 | 123 61 | (+) 12003 | -0.003234 |
| 1 1 5 1 | 9 7 1 3 | 123 61 | (-) 12003 | 0.003753 |
| 1 1 5 1 | 10 7 1 3 | 124 61 | (-) 12004 | 0.003366 |
| 2 1 6 1 | 7 2 1 3 | 175 56 | (+) 11065 | -0.004024 |
| 2 1 6 1 | 9 2 1 3 | 177 56 | (+) 11067 | -0.004998 |
| 2 1 6 1 | 1 3 1 3 | 169 57 | (-) 11257 | -0.003192 |
| 3 1 7 1 | 14 2 1 3 | 197 56 | (-) 11087 | 0.006855 |
| 5 2 1 2 | 28 4 2 1 | 56 85 | (-) 16688 | -0.003633 |
| 5 2 1 2 | 26 6 2 1 | 54 87 | (-) 17082 | 0.004043 |
| 5 2 1 2 | 23 9 2 1 | 51 90 | (-) 17673 | 0.003433 |
| 2 2 6 2 | 6 3 1 1 | 174 84 | (-) 16608 | 0.003309 |
| 5 3 1 3 | 13 4 2 1 | 41 100 | (-) 19643 | -0.003633 |
| 5 3 1 3 | 11 6 2 1 | 39 102 | (-) 20037 | 0.004043 |
| 5 3 1 3 | 8 9 2 1 | 36 105 | (-) 20628 | 0.003433 |
| 1 3 5 3 | 18 3 2 1 | 159 99 | (-) 19563 | 0.003309 |
| 1 5 5 5 | 3 2 1 2 | 117 141 | (-) 27837 | 0.003540 |
| 3 5 7 5 | 14 2 1 2 | 197 141 | (-) 27917 | -0.006611 |
| 3 5 7 5 | 11 5 1 2 | 194 144 | (-) 28508 | 0.003161 |
| 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | 0.003577 |
| 6 6 2 6 | 6 1 1 1 | 90 168 | (+) 33156 | 0.003178 |
| 6 6 2 6 | 6 1 1 1 | 90 168 | (-) 33156 | 0.004630 |
| 6 6 2 6 | 8 1 1 1 | 92 168 | (-) 33158 | 0.003290 |
| 6 6 2 6 | 5 2 1 1 | 89 169 | (+) 33353 | -0.003580 |
| 6 6 2 6 | 4 3 1 1 | 88 170 | (-) 33550 | 0.003683 |
| 1 6 5 6 | 23 7 2 1 | 164 174 | (-) 34418 | -0.003638 |
| 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | -0.007274 |
| 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | 0.010968 |
| 2 6 6 6 | 2 2 1 1 | 170 169 | (-) 33434 | 0.003630 |
| 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | 0.003577 |
| 5 7 1 7 | 19 1 3 1 | 75 183 | (+) 36111 | 0.003178 |
| 5 7 1 7 | 19 1 3 1 | 75 183 | (-) 36111 | 0.004630 |
| 5 7 1 7 | 21 1 3 1 | 77 183 | (-) 36113 | 0.003290 |
| 5 7 1 7 | 18 2 3 1 | 74 184 | (+) 36308 | -0.003580 |
| 5 7 1 7 | 17 3 3 1 | 73 185 | (-) 36505 | 0.003683 |
| 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | -0.007274 |
| 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | 0.010968 |
| 1 7 5 7 | 14 2 2 1 | 155 184 | (-) 36389 | 0.003630 |
| 1 7 5 7 | 8 7 2 1 | 149 189 | (-) 37373 | -0.003638 |
| 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.006949 |
| 2 2 5 1 | 15 3 2 3 | 111 33 | (-) 43789 | 0.003941 |
| 1 2 6 1 | 1 1 1 3 | 112 31 | (-) 43498 | -0.003615 |
| 6 1 1 2 | 2 1 2 1 | 17 46 | (+) 45593 | -0.003700 |
| 6 1 1 2 | 2 1 2 1 | 17 46 | (-) 45593 | -0.003197 |
| 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | 0.008186 |
| 6 1 1 2 | 3 1 3 1 | 33 46 | (-) 45609 | 0.003485 |
| 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | -0.004421 |
| 6 1 1 2 | 1 2 3 1 | 31 47 | (-) 45753 | 0.003669 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.004784 |
| 1 1 6 2 | 1 1 1 1 | 112 46 | (-) 45688 | -0.004429 |
| 2 6 5 5 | 15 2 2 2 | 111 97 | (+) 53133 | 0.004862 |
| 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | -0.006882 |
| 2 6 5 5 | 15 3 2 2 | 111 98 | (-) 53279 | 0.003889 |
| 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.006949 |
| 4 3 6 1 | 8 3 1 3 | 119 33 | (-) 65113 | 0.003941 |
| 1 3 7 1 | 1 1 1 3 | 120 31 | (-) 64822 | -0.003615 |
| 7 1 1 3 | 2 1 2 1 | 17 54 | (+) 68077 | -0.003700 |
| 7 1 1 3 | 2 1 2 1 | 17 54 | (-) 68077 | -0.003197 |
| 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | 0.008186 |
| 7 1 1 3 | 3 1 3 1 | 33 54 | (-) 68093 | 0.003485 |
| 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | -0.004421 |
| 7 1 1 3 | 1 2 3 1 | 31 55 | (-) 68237 | 0.003669 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.004784 |
| 1 1 7 3 | 1 1 1 1 | 120 54 | (-) 68180 | -0.004429 |
| 4 7 6 5 | 8 2 1 2 | 119 97 | (+) 74457 | 0.004862 |
| 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | -0.006882 |
| 4 7 6 5 | 8 3 1 2 | 119 98 | (-) 74603 | 0.003889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.199379
Printed all double excitations greater than 0.003150
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4329 %
Double Excitation Contribution (+/-): 0.4425 % / 1.1246 %
||T1||/||T2|| : 7.9255
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.684889 |
| 3 7 | 1 1 | 184 | | 0.684889 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 3 | 26 57 | (-) 11114 | 0.033281 |
| 5 1 1 1 | 13 3 2 3 | 41 57 | (-) 11129 | 0.033281 |
| 6 1 1 2 | 1 1 3 1 | 31 46 | (+) 45607 | -0.026247 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | 0.037347 |
| 7 1 1 3 | 1 1 3 1 | 31 54 | (+) 68091 | -0.026247 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | 0.037347 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.198427
Printed all double excitations greater than 0.025037
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9305 %
Double Excitation Contribution (+/-): 0.3934 % / 1.6761 %
||T1||/||T2|| : 6.8790
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | -0.693181 |
| 3 7 | 1 1 | 184 | | 0.693181 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 3 | 26 57 | (-) 11114 | -0.033356 |
| 5 1 1 1 | 13 3 2 3 | 41 57 | (-) 11129 | 0.033356 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.054723 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | 0.054723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.197920
Printed all double excitations greater than 0.028772
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4459530517 12.1349998288
2 0.6574957663 17.8913699120
3 0.8411177877 22.8879792873
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.957518733202562
@@ 6 2 -198.745976018622827
@@ 6 3 -198.562353997165786
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.1350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5842 %
Double Excitation Contribution : 8.4158 %
||T1||/||T2|| : 3.2988
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 | 46 | | 0.920037 |
| 5 2 | 2 1 | 47 | | 0.253657 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 13 7 2 2 | 41 22 | 4199 | -0.062771 |
| 1 2 5 1 | 3 13 1 3 | 117 43 | 8433 | 0.087081 |
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.199329 |
| 2 2 6 1 | 2 12 1 3 | 170 42 | 8288 | 0.066002 |
| 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | -0.063333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.191399
Printed all double excitations greater than 0.058020
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8914 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5281 %
Double Excitation Contribution : 4.4719 %
||T1||/||T2|| : 4.6219
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 112 | | 0.962761 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 24 13 2 3 | 52 43 | 8368 | 0.054530 |
| 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | 0.090069 |
| 5 5 1 6 | 22 15 1 1 | 22 125 | 24574 | -0.045529 |
| 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | -0.046591 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.052716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.195477
Printed all double excitations greater than 0.042294
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4362 %
Double Excitation Contribution : 4.5638 %
||T1||/||T2|| : 4.5729
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 113 | | 0.943348 |
| 5 2 | 2 1 | 47 | | 0.212592 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 25 13 2 3 | 53 43 | 8369 | 0.050862 |
| 7 2 3 1 | 6 12 1 3 | 105 42 | 8223 | 0.079279 |
| 2 2 6 1 | 2 12 1 3 | 170 42 | 8288 | -0.046732 |
| 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | -0.050251 |
| 2 5 5 5 | 4 13 2 2 | 100 152 | 51054 | -0.045315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.195383
Printed all double excitations greater than 0.042726
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4105115808 11.1705883474
2 0.6430610877 17.4985823273
3 0.8342046889 22.6998643004
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.992960204093663
@@ 6 2 -198.760410697199461
@@ 6 3 -198.569267095944696
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3140 %
Double Excitation Contribution (+/-): 0.2020 % / 1.4840 %
||T1||/||T2|| : 7.6362
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 | 46 | | 0.948354 |
| 5 2 | 2 1 | 47 | | 0.275600 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 3 13 1 3 | 117 43 | (-) 8433 | 0.039192 |
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.075051 |
| 6 5 2 6 | 3 15 1 1 | 87 125 | (-) 24639 | -0.028982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.198307
Printed all double excitations greater than 0.025969
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5570 %
Double Excitation Contribution (+/-): 0.4180 % / 1.0250 %
||T1||/||T2|| : 8.2643
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 112 | | 0.975176 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 24 13 2 3 | 52 43 | (-) 8368 | 0.027041 |
| 7 2 3 1 | 5 12 1 3 | 104 42 | (-) 8222 | 0.045609 |
| 6 1 1 1 | 14 8 1 3 | 14 62 | (+) 37828 | -0.037424 |
| 5 5 2 5 | 4 12 1 2 | 49 151 | (-) 50857 | 0.025113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.198552
Printed all double excitations greater than 0.024025
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.6999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3186 %
Double Excitation Contribution (+/-): 0.3883 % / 1.2932 %
||T1||/||T2|| : 7.6468
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 113 | | 0.948497 |
| 5 2 | 2 1 | 47 | | 0.253015 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 6 12 1 3 | 105 42 | (-) 8223 | 0.039235 |
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | -0.036092 |
| 6 1 1 1 | 15 8 1 3 | 15 62 | (+) 37829 | -0.035889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.198311
Printed all double excitations greater than 0.025934
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4459530517 12.1349998288
2 0.6574957663 17.8913699120
3 0.8411177877 22.8879792873
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.957518733202562
@@ 7 2 -198.745976018622827
@@ 7 3 -198.562353997165786
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.1350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5842 %
Double Excitation Contribution : 8.4158 %
||T1||/||T2|| : 3.2988
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 | 54 | | 0.920037 |
| 5 3 | 2 1 | 55 | | 0.253657 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 21 7 2 2 | 49 22 | 4207 | -0.062771 |
| 1 3 5 1 | 11 13 1 3 | 125 43 | 8441 | 0.087081 |
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.199329 |
| 2 3 6 1 | 10 12 1 3 | 178 42 | 8296 | 0.066002 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | -0.063333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.191399
Printed all double excitations greater than 0.058020
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8914 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5281 %
Double Excitation Contribution : 4.4719 %
||T1||/||T2|| : 4.6219
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 120 | | 0.962761 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 13 3 3 | 60 43 | 8376 | 0.054530 |
| 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | 0.090069 |
| 5 5 1 7 | 14 18 2 1 | 42 136 | 26772 | -0.045529 |
| 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | -0.046591 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.052716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.195477
Printed all double excitations greater than 0.042294
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4362 %
Double Excitation Contribution : 4.5638 %
||T1||/||T2|| : 4.5729
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 121 | | 0.943348 |
| 5 3 | 2 1 | 55 | | 0.212592 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 5 13 3 3 | 61 43 | 8377 | 0.050862 |
| 7 3 3 1 | 14 12 1 3 | 113 42 | 8231 | 0.079279 |
| 2 3 6 1 | 10 12 1 3 | 178 42 | 8296 | -0.046732 |
| 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | -0.050251 |
| 3 5 5 5 | 4 24 1 2 | 85 163 | 67245 | -0.045315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.195383
Printed all double excitations greater than 0.042726
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4105115808 11.1705883474
2 0.6430610877 17.4985823273
3 0.8342046889 22.6998643004
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.992960204093691
@@ 7 2 -198.760410697199490
@@ 7 3 -198.569267095944696
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3140 %
Double Excitation Contribution (+/-): 0.2020 % / 1.4840 %
||T1||/||T2|| : 7.6362
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 | 54 | | 0.948354 |
| 5 3 | 2 1 | 55 | | 0.275600 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 11 13 1 3 | 125 43 | (-) 8441 | 0.039192 |
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.075051 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | (-) 26837 | -0.028982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.198307
Printed all double excitations greater than 0.025969
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5570 %
Double Excitation Contribution (+/-): 0.4180 % / 1.0250 %
||T1||/||T2|| : 8.2643
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 120 | | 0.975176 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 13 3 3 | 60 43 | (-) 8376 | 0.027041 |
| 7 3 3 1 | 13 12 1 3 | 112 42 | (-) 8230 | 0.045609 |
| 1 1 7 1 | 11 18 1 3 | 130 72 | (+) 54004 | -0.037424 |
| 7 5 1 5 | 4 23 3 2 | 34 162 | (-) 67048 | 0.025113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.198552
Printed all double excitations greater than 0.024025
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.6999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3186 %
Double Excitation Contribution (+/-): 0.3883 % / 1.2932 %
||T1||/||T2|| : 7.6468
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 121 | | 0.948497 |
| 5 3 | 2 1 | 55 | | 0.253015 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 14 12 1 3 | 113 42 | (-) 8231 | 0.039235 |
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | -0.036092 |
| 1 1 7 1 | 12 18 1 3 | 131 72 | (+) 54005 | -0.035889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.198311
Printed all double excitations greater than 0.025934
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 82232
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7616042447 20.7243057194
2 0.7621360486 20.7387768390
3 0.8047743797 21.8990248489
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.641867540146364
@@ 8 2 -198.641335736268502
@@ 8 3 -198.598697405159470
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.7243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4546 %
Double Excitation Contribution : 9.5454 %
||T1||/||T2|| : 3.0784
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | -0.668813 |
| 3 6 | 1 1 | 71 | | 0.668813 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | 0.064573 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | -0.064573 |
| 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | -0.156290 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | 0.156290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.190215
Printed all double excitations greater than 0.061791
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.7388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7488 %
Double Excitation Contribution : 4.2512 %
||T1||/||T2|| : 4.7458
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.687924 |
| 3 6 | 1 1 | 71 | | 0.687923 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | 0.065833 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | 0.065833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.195703
Printed all double excitations greater than 0.041237
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.8990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.9044 %
Double Excitation Contribution : 92.0956 %
||T1||/||T2|| : 0.2930
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | -0.193229 |
| 3 6 | 1 1 | 71 | | 0.193229 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.636411 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | -0.636411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9406
Printed all single excitations greater than 0.056230
Printed all double excitations greater than 0.191933
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 164364
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7462036193 20.3052333840
2 0.7642653425 20.7967178740
3 0.8071799607 21.9644840374
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.657268165567245
@@ 8 2 -198.639206442349035
@@ 8 3 -198.596291824170748
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.3052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9305 %
Double Excitation Contribution (+/-): 0.3934 % / 1.6761 %
||T1||/||T2|| : 6.8790
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.693180 |
| 3 6 | 1 1 | 71 | | 0.693180 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | 0.033357 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.033357 |
| 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | 0.054725 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | 0.054725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.197920
Printed all double excitations greater than 0.028772
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.7967 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5326 %
Double Excitation Contribution (+/-): 0.4127 % / 1.0547 %
||T1||/||T2|| : 8.1944
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | -0.697474 |
| 3 6 | 1 1 | 71 | | 0.697474 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | 0.033486 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | -0.033486 |
| 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | -0.027004 |
| 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | 0.027004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.198527
Printed all double excitations greater than 0.024227
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.9645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.4983 %
Double Excitation Contribution (+/-): 0.1970 % / 86.3047 %
||T1||/||T2|| : 0.3950
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.243877 |
| 3 6 | 1 1 | 71 | | 0.243877 |
| 6 3 | 1 1 | 40 | | 0.085262 |
| 7 2 | 1 1 | 25 | | 0.085262 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.616740 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | -0.616740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9456
Printed all single excitations greater than 0.073480
Printed all double excitations greater than 0.186013
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 197
Number of t2 amplitudes : 92228
Total number of amplitudes in ccsd : 92425
Iter. 1: Coupled cluster RSTAR energy : -199.4034717848797982
Iter. 1: Coupled cluster CC3 energy : -199.4227446720710759
Iter. 2: Coupled cluster CC3 energy : -199.4217957170763214
Iter. 3: Coupled cluster CC3 energy : -199.4224840281353579
Iter. 4: Coupled cluster CC3 energy : -199.4225446162361095
Iter. 5: Coupled cluster CC3 energy : -199.4225265041262674
Iter. 6: Coupled cluster CC3 energy : -199.4225247948947128
Iter. 7: Coupled cluster CC3 energy : -199.4225266819853744
Iter. 8: Coupled cluster CC3 energy : -199.4225253972709311
Iter. 9: Coupled cluster CC3 energy : -199.4225256122926169
Iter. 10: Coupled cluster CC3 energy : -199.4225255378330814
Iter. 11: Coupled cluster CC3 energy : -199.4225255736751592
Iter. 12: Coupled cluster CC3 energy : -199.4225255753918304
CC3 energy converged to within 0.10D-07 is -199.422525575392
Final 2-norm of the CC vector function: 1.26994168D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.7711611627
Total RSTAR energy: -199.4034717849
Total CC3 energy: -199.4225255754
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 92425
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.892098
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5416767772 14.7397749022
2 0.5599251104 15.2363373083
3 0.8918519975 24.2685273634
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.880848798185042
@@ 1 2 -198.862600464976992
@@ 1 3 -198.530673577853292
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2921 %
Double Excitation Contribution : 99.7079 %
||T1||/||T2|| : 0.0541
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.011225 |
| 3 3 | 1 1 | 97 | | -0.011225 |
| 6 6 | 1 1 | 168 | | -0.033613 |
| 6 6 | 2 1 | 169 | | -0.011229 |
| 7 7 | 1 1 | 183 | | 0.033613 |
| 7 7 | 2 1 | 184 | | 0.011229 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.587229 |
| 5 5 6 6 | 2 1 1 1 | 112 111 | 25830 | -0.302996 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.587229 |
| 5 5 7 7 | 2 1 1 1 | 120 119 | 37493 | 0.302996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9360
Printed all single excitations greater than 0.010809
Printed all double excitations greater than 0.199708
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9651 %
Double Excitation Contribution : 99.0349 %
||T1||/||T2|| : 0.0987
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 140 | | -0.077822 |
| 6 6 | 1 1 | 168 | | 0.033694 |
| 7 7 | 1 1 | 183 | | 0.033694 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | 0.573422 |
| 5 5 6 6 | 2 1 1 1 | 112 111 | 25830 | 0.296356 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.573422 |
| 5 5 7 7 | 2 1 1 1 | 120 119 | 37493 | 0.296356 |
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | -0.225276 |
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | -0.225276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.019648
Printed all double excitations greater than 0.199033
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0778 %
Double Excitation Contribution : 4.9222 %
||T1||/||T2|| : 4.3950
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.250280 |
| 3 3 | 1 1 | 97 | | -0.250280 |
| 6 6 | 1 1 | 168 | | 0.640695 |
| 7 7 | 1 1 | 183 | | -0.640695 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 168 82 | 14110 | -0.053928 |
| 7 3 7 3 | 1 1 1 1 | 183 97 | 16750 | 0.053928 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | 49642 | 0.065341 |
| 7 5 3 1 | 1 1 1 3 | 100 57 | 51022 | -0.065341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.195016
Printed all double excitations greater than 0.044372
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= 0.891852
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.541685 14.739987
2 0.559932 15.236529
3 0.891852 24.268515
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -198.530674039305666
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2921 %
Double Excitation Contribution : 99.7079 %
||T1||/||T2|| : 0.0541
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.011224 |
| 3 3 | 1 1 | 97 | | -0.011224 |
| 6 6 | 1 1 | 168 | | -0.033614 |
| 6 6 | 2 1 | 169 | | -0.011229 |
| 7 7 | 1 1 | 183 | | 0.033614 |
| 7 7 | 2 1 | 184 | | 0.011229 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.587229 |
| 5 5 6 6 | 2 1 1 1 | 112 111 | 25830 | -0.302996 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.587229 |
| 5 5 7 7 | 2 1 1 1 | 120 119 | 37493 | 0.302996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9360
Printed all single excitations greater than 0.010809
Printed all double excitations greater than 0.199708
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2365 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9651 %
Double Excitation Contribution : 99.0349 %
||T1||/||T2|| : 0.0987
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 140 | | -0.077822 |
| 6 6 | 1 1 | 168 | | 0.033694 |
| 7 7 | 1 1 | 183 | | 0.033694 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | 0.573422 |
| 5 5 6 6 | 2 1 1 1 | 112 111 | 25830 | 0.296356 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.573422 |
| 5 5 7 7 | 2 1 1 1 | 120 119 | 37493 | 0.296356 |
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | -0.225276 |
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | -0.225276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.019648
Printed all double excitations greater than 0.199033
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0778 %
Double Excitation Contribution : 4.9222 %
||T1||/||T2|| : 4.3950
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.250280 |
| 3 3 | 1 1 | 97 | | -0.250280 |
| 6 6 | 1 1 | 168 | | 0.640695 |
| 7 7 | 1 1 | 183 | | -0.640695 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 168 82 | 14110 | -0.053928 |
| 7 3 7 3 | 1 1 1 1 | 183 97 | 16750 | 0.053928 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | 49642 | 0.065341 |
| 7 5 3 1 | 1 1 1 3 | 100 57 | 51022 | -0.065341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.195016
Printed all double excitations greater than 0.044372
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= 0.559932
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.552002 15.020747
2 0.569356 15.492957
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= 0.569356
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.551732 15.013379
2 0.569107 15.486176
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= 0.569107
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.551738 15.013564
2 0.569113 15.486346
Converged root to diff. -0.000006 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -198.853412825452949
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3142 %
Double Excitation Contribution : 99.6858 %
||T1||/||T2|| : 0.0561
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.011691 |
| 3 3 | 1 1 | 97 | | -0.011691 |
| 6 6 | 1 1 | 168 | | -0.035022 |
| 6 6 | 2 1 | 169 | | -0.011336 |
| 7 7 | 1 1 | 183 | | 0.035022 |
| 7 7 | 2 1 | 184 | | 0.011336 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.584183 |
| 5 5 6 6 | 2 1 1 1 | 112 111 | 25830 | -0.304473 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.584183 |
| 5 5 7 7 | 2 1 1 1 | 120 119 | 37493 | 0.304473 |
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.204175 |
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | -0.204175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.011211
Printed all double excitations greater than 0.199686
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9979 %
Double Excitation Contribution : 99.0021 %
||T1||/||T2|| : 0.1004
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 140 | | -0.078491 |
| 6 6 | 1 1 | 168 | | 0.034989 |
| 7 7 | 1 1 | 183 | | 0.034989 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | 0.570918 |
| 5 5 6 6 | 2 1 1 1 | 112 111 | 25830 | 0.297640 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.570918 |
| 5 5 7 7 | 2 1 1 1 | 120 119 | 37493 | 0.297640 |
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | -0.228722 |
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | -0.228722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.019979
Printed all double excitations greater than 0.199000
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.551738
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.552239 15.027179
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.552239
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.552225 15.026810
Converged root to diff. 0.000014 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -198.870300435520676
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3152 %
Double Excitation Contribution : 99.6848 %
||T1||/||T2|| : 0.0562
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.011707 |
| 3 3 | 1 1 | 97 | | -0.011707 |
| 6 6 | 1 1 | 168 | | -0.035089 |
| 6 6 | 2 1 | 169 | | -0.011340 |
| 7 7 | 1 1 | 183 | | 0.035089 |
| 7 7 | 2 1 | 184 | | 0.011340 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.584042 |
| 5 5 6 6 | 2 1 1 1 | 112 111 | 25830 | -0.304542 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.584042 |
| 5 5 7 7 | 2 1 1 1 | 120 119 | 37493 | 0.304542 |
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.204406 |
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | -0.204406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.011229
Printed all double excitations greater than 0.199685
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 184653
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.899779
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8349793708 22.7209444671
2 0.8721106851 23.7313389253
3 0.8970499429 24.4099706525
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.587546204558578
@@ 1 2 -198.550414890312851
@@ 1 3 -198.525475632466282
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.7209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7019 %
Double Excitation Contribution (+/-): 0.5077 % / 0.7904 %
||T1||/||T2|| : 8.7199
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.274614 |
| 2 2 | 1 1 | 82 | | 0.356796 |
| 3 3 | 1 1 | 97 | | 0.356796 |
| 6 6 | 1 1 | 168 | | 0.553479 |
| 7 7 | 1 1 | 183 | | 0.553479 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | -0.024377 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 49642 | -0.026737 |
| 7 5 3 1 | 1 1 1 3 | 100 57 | (-) 51022 | -0.026737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.198698
Printed all double excitations greater than 0.022787
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.7313 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5089 %
Double Excitation Contribution (+/-): 0.3654 % / 1.1257 %
||T1||/||T2|| : 8.1279
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.323723 |
| 3 3 | 1 1 | 97 | | 0.323723 |
| 6 6 | 1 1 | 168 | | -0.619397 |
| 7 7 | 1 1 | 183 | | 0.619397 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | 0.032393 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 49642 | 0.029829 |
| 7 5 3 1 | 1 1 1 3 | 100 57 | (-) 51022 | -0.029829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.198503
Printed all double excitations greater than 0.024422
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.4100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4279 %
Double Excitation Contribution (+/-): 0.3580 % / 1.2141 %
||T1||/||T2|| : 7.9125
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.908949 |
| 5 5 | 1 2 | 140 | | -0.278950 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | -0.025376 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | -0.025376 |
| 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | -0.029081 |
| 5 5 1 1 | 2 1 3 3 | 58 57 | (-) 47725 | -0.035261 |
| 1 5 5 1 | 1 1 2 3 | 142 57 | (-) 56083 | -0.027069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9529
Printed all single excitations greater than 0.198422
Printed all double excitations greater than 0.025077
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= 0.897050
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.834972 22.720748
2 0.872102 23.731109
3 0.897047 24.409878
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -198.525479032486288
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.7207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7019 %
Double Excitation Contribution (+/-): 0.5077 % / 0.7904 %
||T1||/||T2|| : 8.7198
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.274602 |
| 2 2 | 1 1 | 82 | | 0.356797 |
| 3 3 | 1 1 | 97 | | 0.356797 |
| 6 6 | 1 1 | 168 | | 0.553481 |
| 7 7 | 1 1 | 183 | | 0.553481 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | -0.024377 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 49642 | -0.026737 |
| 7 5 3 1 | 1 1 1 3 | 100 57 | (-) 51022 | -0.026737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.198698
Printed all double excitations greater than 0.022787
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.7311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5089 %
Double Excitation Contribution (+/-): 0.3654 % / 1.1257 %
||T1||/||T2|| : 8.1279
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.323723 |
| 3 3 | 1 1 | 97 | | 0.323723 |
| 6 6 | 1 1 | 168 | | -0.619397 |
| 7 7 | 1 1 | 183 | | 0.619397 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | 0.032393 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 49642 | 0.029829 |
| 7 5 3 1 | 1 1 1 3 | 100 57 | (-) 51022 | -0.029829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.198503
Printed all double excitations greater than 0.024422
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.4099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4279 %
Double Excitation Contribution (+/-): 0.3580 % / 1.2141 %
||T1||/||T2|| : 7.9125
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.908952 |
| 5 5 | 1 2 | 140 | | -0.278948 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | -0.025376 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | -0.025376 |
| 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | -0.029081 |
| 5 5 1 1 | 2 1 3 3 | 58 57 | (-) 47725 | -0.035261 |
| 1 5 5 1 | 1 1 2 3 | 142 57 | (-) 56083 | -0.027069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9530
Printed all single excitations greater than 0.198422
Printed all double excitations greater than 0.025077
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= 0.872102
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.834949 22.720123
2 0.872082 23.730564
Converged root to diff. 0.000020 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -198.550443386079991
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.7201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7039 %
Double Excitation Contribution (+/-): 0.5067 % / 0.7895 %
||T1||/||T2|| : 8.7266
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.274594 |
| 2 2 | 1 1 | 82 | | 0.356784 |
| 3 3 | 1 1 | 97 | | 0.356784 |
| 6 6 | 1 1 | 168 | | 0.553503 |
| 7 7 | 1 1 | 183 | | 0.553503 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | -0.024341 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 49642 | -0.026715 |
| 7 5 3 1 | 1 1 1 3 | 100 57 | (-) 51022 | -0.026715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.198700
Printed all double excitations greater than 0.022769
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.7306 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5114 %
Double Excitation Contribution (+/-): 0.3647 % / 1.1239 %
||T1||/||T2|| : 8.1348
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.323699 |
| 3 3 | 1 1 | 97 | | 0.323699 |
| 6 6 | 1 1 | 168 | | -0.619421 |
| 7 7 | 1 1 | 183 | | 0.619421 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | 0.032348 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 49642 | 0.029804 |
| 7 5 3 1 | 1 1 1 3 | 100 57 | (-) 51022 | -0.029804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.198506
Printed all double excitations greater than 0.024402
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.834949
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.834907 22.718984
Converged root to diff. 0.000042 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -198.587618239239674
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.7190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7076 %
Double Excitation Contribution (+/-): 0.5048 % / 0.7875 %
||T1||/||T2|| : 8.7394
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.274520 |
| 2 2 | 1 1 | 82 | | 0.356792 |
| 3 3 | 1 1 | 97 | | 0.356792 |
| 6 6 | 1 1 | 168 | | 0.553534 |
| 7 7 | 1 1 | 183 | | 0.553534 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | -0.024271 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 49642 | -0.026671 |
| 7 5 3 1 | 1 1 1 3 | 100 57 | (-) 51022 | -0.026671 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.198703
Printed all double excitations greater than 0.022737
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.857967
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2609449991 7.1006746277
2 0.7387822173 20.1032867616
3 0.8517407204 23.1770439893
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.161580576309717
@@ 2 2 -198.683743358122996
@@ 2 3 -198.570784855020008
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2891 %
Double Excitation Contribution : 5.7109 %
||T1||/||T2|| : 4.0633
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | 0.933011 |
| 5 6 | 2 1 | 112 | | 0.258403 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.147423 |
| 5 5 2 1 | 17 6 1 3 | 62 62 | 52330 | 0.071205 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | 0.049131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.194205
Printed all double excitations greater than 0.047795
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3413 %
Double Excitation Contribution : 6.6587 %
||T1||/||T2|| : 3.7441
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | -0.246838 |
| 5 6 | 2 1 | 112 | | 0.915621 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | 0.067686 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | 0.053737 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | 0.091990 |
| 1 5 6 1 | 3 7 1 3 | 114 63 | 52528 | 0.069668 |
| 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | 0.052784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.193227
Printed all double excitations greater than 0.051609
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3292 %
Double Excitation Contribution : 10.6708 %
||T1||/||T2|| : 2.8933
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.929549 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 7 10 1 2 | 117 149 | 21725 | 0.069764 |
| 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | 0.207774 |
| 1 1 6 5 | 25 10 1 2 | 136 151 | 65398 | 0.099981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.189028
Printed all double excitations greater than 0.065332
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= 0.851741
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.260953 7.100898
2 0.738782 20.103272
3 0.851742 23.177087
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -198.570783284839791
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2892 %
Double Excitation Contribution : 5.7108 %
||T1||/||T2|| : 4.0633
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | 0.933015 |
| 5 6 | 2 1 | 112 | | 0.258392 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.147421 |
| 5 5 2 1 | 17 6 1 3 | 62 62 | 52330 | 0.071204 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | 0.049134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.194205
Printed all double excitations greater than 0.047794
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3451 %
Double Excitation Contribution : 6.6549 %
||T1||/||T2|| : 3.7452
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | -0.246821 |
| 5 6 | 2 1 | 112 | | 0.915645 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | 0.067660 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | 0.053713 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | 0.091965 |
| 1 5 6 1 | 3 7 1 3 | 114 63 | 52528 | 0.069656 |
| 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | 0.052757 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.193231
Printed all double excitations greater than 0.051594
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3358 %
Double Excitation Contribution : 10.6642 %
||T1||/||T2|| : 2.8943
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.929580 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 7 10 1 2 | 117 149 | 21725 | 0.069749 |
| 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | 0.207706 |
| 1 1 6 5 | 25 10 1 2 | 136 151 | 65398 | 0.099959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.189035
Printed all double excitations greater than 0.065312
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= 0.738782
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.261133 7.105802
2 0.738746 20.102290
Converged root to diff. 0.000036 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.683780002731453
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3201 %
Double Excitation Contribution : 5.6799 %
||T1||/||T2|| : 4.0750
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | 0.933224 |
| 5 6 | 2 1 | 112 | | 0.258234 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.146843 |
| 5 5 2 1 | 17 6 1 3 | 62 62 | 52330 | 0.071005 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | 0.048971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.194237
Printed all double excitations greater than 0.047665
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4211 %
Double Excitation Contribution : 6.5789 %
||T1||/||T2|| : 3.7683
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | -0.246517 |
| 5 6 | 2 1 | 112 | | 0.916158 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | 0.066912 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | 0.053018 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | 0.091549 |
| 1 5 6 1 | 3 7 1 3 | 114 63 | 52528 | 0.069454 |
| 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | 0.052213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.193309
Printed all double excitations greater than 0.051299
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.261133
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.261834 7.124868
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.261834
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.261833 7.124847
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -199.160692261869855
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1248 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4281 %
Double Excitation Contribution : 5.5719 %
||T1||/||T2|| : 4.1167
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | 0.933958 |
| 5 6 | 2 1 | 112 | | 0.257675 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 3 3 | 33 62 | 52301 | -0.047322 |
| 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.144787 |
| 5 5 2 1 | 17 6 1 3 | 62 62 | 52330 | 0.070276 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | 0.048382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.194348
Printed all double excitations greater than 0.047210
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.838936
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2087621012 5.6807057447
2 0.7222854192 19.6543860507
3 0.8333952170 22.6778374474
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.213763474173248
@@ 2 2 -198.700240156205325
@@ 2 3 -198.589130358434772
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5173 %
Double Excitation Contribution (+/-): 0.2505 % / 1.2323 %
||T1||/||T2|| : 8.1512
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | 0.947213 |
| 5 6 | 2 1 | 112 | | 0.284351 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 7 2 3 | 27 63 | (-) 52441 | 0.031070 |
| 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.058847 |
| 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | -0.032534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198512
Printed all double excitations greater than 0.024354
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8707 %
Double Excitation Contribution (+/-): 0.5636 % / 1.5657 %
||T1||/||T2|| : 6.7797
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | -0.261904 |
| 5 6 | 1 1 | 111 | | -0.268350 |
| 5 6 | 2 1 | 112 | | 0.906240 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 2 7 1 3 | 113 63 | (+) 52527 | 0.044116 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | (-) 52527 | -0.048654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.197859
Printed all double excitations greater than 0.029184
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.6778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1967 %
Double Excitation Contribution (+/-): 1.0461 % / 2.7572 %
||T1||/||T2|| : 5.0292
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.930276 |
| 5 6 | 2 1 | 112 | | 0.213246 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 7 10 1 2 | 117 149 | (+) 21725 | -0.068901 |
| 1 1 6 5 | 24 10 1 2 | 135 151 | (-) 65397 | -0.108549 |
| 1 1 6 5 | 25 10 1 2 | 136 151 | (-) 65398 | -0.052228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.196160
Printed all double excitations greater than 0.039004
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= 0.833395
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208762 5.680692
2 0.722267 19.653875
3 0.833394 22.677804
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -198.589131594130038
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5173 %
Double Excitation Contribution (+/-): 0.2505 % / 1.2323 %
||T1||/||T2|| : 8.1512
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | 0.947216 |
| 5 6 | 2 1 | 112 | | 0.284339 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 7 2 3 | 27 63 | (-) 52441 | 0.031070 |
| 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.058846 |
| 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | -0.032535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198512
Printed all double excitations greater than 0.024354
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8710 %
Double Excitation Contribution (+/-): 0.5635 % / 1.5655 %
||T1||/||T2|| : 6.7801
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | -0.261922 |
| 5 6 | 1 1 | 111 | | -0.268322 |
| 5 6 | 2 1 | 112 | | 0.906244 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 2 7 1 3 | 113 63 | (+) 52527 | 0.044111 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | (-) 52527 | -0.048649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.197860
Printed all double excitations greater than 0.029182
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.6778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1989 %
Double Excitation Contribution (+/-): 1.0455 % / 2.7556 %
||T1||/||T2|| : 5.0307
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.930281 |
| 5 6 | 2 1 | 112 | | 0.213285 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 7 10 1 2 | 117 149 | (+) 21725 | -0.068878 |
| 1 1 6 5 | 24 10 1 2 | 135 151 | (-) 65397 | -0.108515 |
| 1 1 6 5 | 25 10 1 2 | 136 151 | (-) 65398 | -0.052217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.196162
Printed all double excitations greater than 0.038993
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= 0.722267
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208923 5.685097
2 0.722237 19.653068
Converged root to diff. 0.000030 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.700288578174252
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5249 %
Double Excitation Contribution (+/-): 0.2495 % / 1.2256 %
||T1||/||T2|| : 8.1727
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | 0.947315 |
| 5 6 | 2 1 | 112 | | 0.284149 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 7 2 3 | 27 63 | (-) 52441 | 0.030929 |
| 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.058622 |
| 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | -0.032452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.198519
Printed all double excitations greater than 0.024290
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8962 %
Double Excitation Contribution (+/-): 0.5565 % / 1.5473 %
||T1||/||T2|| : 6.8216
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | -0.261745 |
| 5 6 | 1 1 | 111 | | -0.267947 |
| 5 6 | 2 1 | 112 | | 0.906553 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 2 7 1 3 | 113 63 | (+) 52527 | 0.043866 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | (-) 52527 | -0.048412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.197885
Printed all double excitations greater than 0.029009
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.208923
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209596 5.703406
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.209596
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209596 5.703406
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -199.212929268206182
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5547 %
Double Excitation Contribution (+/-): 0.2461 % / 1.1992 %
||T1||/||T2|| : 8.2577
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | 0.947691 |
| 5 6 | 2 1 | 112 | | 0.283428 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 7 2 3 | 27 63 | (-) 52441 | 0.030406 |
| 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.057669 |
| 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | -0.032106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.198549
Printed all double excitations greater than 0.024044
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.857967
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2609449991 7.1006746277
2 0.7387822173 20.1032867616
3 0.8517407204 23.1770439893
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.161580576309689
@@ 3 2 -198.683743358122967
@@ 3 3 -198.570784855019980
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2891 %
Double Excitation Contribution : 5.7109 %
||T1||/||T2|| : 4.0633
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | 0.933011 |
| 5 7 | 2 1 | 120 | | 0.258403 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.147423 |
| 7 5 1 1 | 10 17 3 3 | 40 73 | 53914 | 0.071205 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | 0.049131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.194205
Printed all double excitations greater than 0.047795
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3413 %
Double Excitation Contribution : 6.6587 %
||T1||/||T2|| : 3.7441
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | -0.246838 |
| 5 7 | 2 1 | 120 | | 0.915621 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | 0.053737 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | 0.067686 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | 0.091990 |
| 3 5 5 1 | 11 18 1 3 | 92 74 | 54112 | 0.069668 |
| 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | 0.052784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.193227
Printed all double excitations greater than 0.051609
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3292 %
Double Excitation Contribution : 10.6708 %
||T1||/||T2|| : 2.8933
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.929549 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 21 1 2 | 87 160 | 23301 | 0.069764 |
| 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | 0.207774 |
| 4 1 6 5 | 3 21 1 2 | 114 162 | 66982 | 0.099981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.189028
Printed all double excitations greater than 0.065332
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= 0.851741
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.260953 7.100898
2 0.738782 20.103272
3 0.851742 23.177087
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -198.570783284839791
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2892 %
Double Excitation Contribution : 5.7108 %
||T1||/||T2|| : 4.0633
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | 0.933015 |
| 5 7 | 2 1 | 120 | | 0.258392 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.147421 |
| 7 5 1 1 | 10 17 3 3 | 40 73 | 53914 | 0.071204 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | 0.049134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.194205
Printed all double excitations greater than 0.047794
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3451 %
Double Excitation Contribution : 6.6549 %
||T1||/||T2|| : 3.7452
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | -0.246821 |
| 5 7 | 2 1 | 120 | | 0.915645 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | 0.053713 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | 0.067660 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | 0.091965 |
| 3 5 5 1 | 11 18 1 3 | 92 74 | 54112 | 0.069656 |
| 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | 0.052757 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.193231
Printed all double excitations greater than 0.051594
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3358 %
Double Excitation Contribution : 10.6642 %
||T1||/||T2|| : 2.8943
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.929580 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 21 1 2 | 87 160 | 23301 | 0.069749 |
| 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | 0.207706 |
| 4 1 6 5 | 3 21 1 2 | 114 162 | 66982 | 0.099959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.189035
Printed all double excitations greater than 0.065312
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= 0.738782
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.261133 7.105802
2 0.738746 20.102290
Converged root to diff. 0.000036 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.683780002731424
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3201 %
Double Excitation Contribution : 5.6799 %
||T1||/||T2|| : 4.0750
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | 0.933224 |
| 5 7 | 2 1 | 120 | | 0.258234 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.146843 |
| 7 5 1 1 | 10 17 3 3 | 40 73 | 53914 | 0.071005 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | 0.048971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.194237
Printed all double excitations greater than 0.047665
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4211 %
Double Excitation Contribution : 6.5789 %
||T1||/||T2|| : 3.7683
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | -0.246517 |
| 5 7 | 2 1 | 120 | | 0.916158 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | 0.053018 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | 0.066912 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | 0.091549 |
| 3 5 5 1 | 11 18 1 3 | 92 74 | 54112 | 0.069454 |
| 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | 0.052213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.193309
Printed all double excitations greater than 0.051299
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.261133
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.261834 7.124868
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.261834
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.261833 7.124847
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -199.160692261869826
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1248 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4281 %
Double Excitation Contribution : 5.5719 %
||T1||/||T2|| : 4.1167
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | 0.933958 |
| 5 7 | 2 1 | 120 | | 0.257675 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 17 1 3 | 11 73 | 53885 | -0.047322 |
| 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.144787 |
| 7 5 1 1 | 10 17 3 3 | 40 73 | 53914 | 0.070276 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | 0.048382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.194348
Printed all double excitations greater than 0.047210
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.838936
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2087621012 5.6807057447
2 0.7222854192 19.6543860507
3 0.8333952170 22.6778374474
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.213763474173248
@@ 3 2 -198.700240156205297
@@ 3 3 -198.589130358434772
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5173 %
Double Excitation Contribution (+/-): 0.2505 % / 1.2323 %
||T1||/||T2|| : 8.1512
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | 0.947213 |
| 5 7 | 2 1 | 120 | | 0.284351 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.058847 |
| 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | -0.032534 |
| 7 5 1 1 | 5 18 2 3 | 20 74 | (-) 54040 | 0.031070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198512
Printed all double excitations greater than 0.024354
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8707 %
Double Excitation Contribution (+/-): 0.5636 % / 1.5657 %
||T1||/||T2|| : 6.7797
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | -0.261904 |
| 5 7 | 1 1 | 119 | | -0.268350 |
| 5 7 | 2 1 | 120 | | 0.906240 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 10 18 1 3 | 91 74 | (+) 54111 | 0.044116 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | (-) 54111 | -0.048654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.197859
Printed all double excitations greater than 0.029184
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.6778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1967 %
Double Excitation Contribution (+/-): 1.0461 % / 2.7572 %
||T1||/||T2|| : 5.0292
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.930276 |
| 5 7 | 2 1 | 120 | | 0.213246 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 21 1 2 | 87 160 | (+) 23301 | -0.068901 |
| 4 1 6 5 | 2 21 1 2 | 113 162 | (-) 66981 | -0.108549 |
| 4 1 6 5 | 3 21 1 2 | 114 162 | (-) 66982 | -0.052228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.196160
Printed all double excitations greater than 0.039004
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= 0.833395
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208762 5.680692
2 0.722267 19.653875
3 0.833394 22.677804
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -198.589131594130038
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5173 %
Double Excitation Contribution (+/-): 0.2505 % / 1.2323 %
||T1||/||T2|| : 8.1512
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | 0.947216 |
| 5 7 | 2 1 | 120 | | 0.284339 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.058846 |
| 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | -0.032535 |
| 7 5 1 1 | 5 18 2 3 | 20 74 | (-) 54040 | 0.031070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198512
Printed all double excitations greater than 0.024354
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8710 %
Double Excitation Contribution (+/-): 0.5635 % / 1.5655 %
||T1||/||T2|| : 6.7801
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | -0.261922 |
| 5 7 | 1 1 | 119 | | -0.268322 |
| 5 7 | 2 1 | 120 | | 0.906244 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 10 18 1 3 | 91 74 | (+) 54111 | 0.044111 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | (-) 54111 | -0.048649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.197860
Printed all double excitations greater than 0.029182
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.6778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1989 %
Double Excitation Contribution (+/-): 1.0455 % / 2.7556 %
||T1||/||T2|| : 5.0307
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.930281 |
| 5 7 | 2 1 | 120 | | 0.213285 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 21 1 2 | 87 160 | (+) 23301 | -0.068878 |
| 4 1 6 5 | 2 21 1 2 | 113 162 | (-) 66981 | -0.108515 |
| 4 1 6 5 | 3 21 1 2 | 114 162 | (-) 66982 | -0.052217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.196162
Printed all double excitations greater than 0.038993
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= 0.722267
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208923 5.685097
2 0.722237 19.653068
Converged root to diff. 0.000030 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.700288578174252
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5249 %
Double Excitation Contribution (+/-): 0.2495 % / 1.2256 %
||T1||/||T2|| : 8.1727
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | 0.947315 |
| 5 7 | 2 1 | 120 | | 0.284149 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.058622 |
| 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | -0.032452 |
| 7 5 1 1 | 5 18 2 3 | 20 74 | (-) 54040 | 0.030929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.198519
Printed all double excitations greater than 0.024290
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8962 %
Double Excitation Contribution (+/-): 0.5565 % / 1.5473 %
||T1||/||T2|| : 6.8216
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | -0.261745 |
| 5 7 | 1 1 | 119 | | -0.267947 |
| 5 7 | 2 1 | 120 | | 0.906553 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 10 18 1 3 | 91 74 | (+) 54111 | 0.043866 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | (-) 54111 | -0.048412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.197885
Printed all double excitations greater than 0.029009
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.208923
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209596 5.703406
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.209596
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209596 5.703406
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -199.212929268206153
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5547 %
Double Excitation Contribution (+/-): 0.2461 % / 1.1992 %
||T1||/||T2|| : 8.2577
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | 0.947691 |
| 5 7 | 2 1 | 120 | | 0.283428 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.057669 |
| 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | -0.032106 |
| 7 5 1 1 | 5 18 2 3 | 20 74 | (-) 54040 | 0.030406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.198549
Printed all double excitations greater than 0.024044
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 82232
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.892098
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5416765077 14.7397675691
2 0.8918510356 24.2685011877
3 0.8924415073 24.2845687410
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.880849067670965
@@ 4 2 -198.530674539795911
@@ 4 3 -198.530084068057562
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1650 %
Double Excitation Contribution : 99.8350 %
||T1||/||T2|| : 0.0406
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.008436 |
| 3 2 | 1 1 | 25 | | 0.008436 |
| 6 7 | 1 1 | 86 | | -0.025260 |
| 6 7 | 2 1 | 87 | | -0.008439 |
| 7 6 | 1 1 | 71 | | -0.025260 |
| 7 6 | 2 1 | 72 | | -0.008439 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.882592 |
| 8 5 6 6 | 2 9 1 1 | 112 119 | 17340 | -0.227699 |
| 8 5 6 6 | 1 10 1 1 | 111 120 | 17485 | -0.227699 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | 0.299374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.008123
Printed all double excitations greater than 0.199835
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.2685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4532 %
Double Excitation Contribution : 5.5468 %
||T1||/||T2|| : 4.1265
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.249448 |
| 3 2 | 1 1 | 25 | | 0.249448 |
| 6 7 | 1 1 | 86 | | 0.638590 |
| 7 6 | 1 1 | 71 | | 0.638590 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 21 2 2 | 9 49 | 67141 | 0.065129 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | 70111 | 0.065129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.194374
Printed all double excitations greater than 0.047103
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1905 %
Double Excitation Contribution : 4.8095 %
||T1||/||T2|| : 4.4489
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.250898 |
| 3 2 | 1 1 | 25 | | -0.250898 |
| 6 7 | 1 1 | 86 | | 0.640571 |
| 7 6 | 1 1 | 71 | | -0.640571 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 21 2 2 | 9 49 | 67141 | -0.065258 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | 70111 | 0.065258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.195131
Printed all double excitations greater than 0.043861
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= 0.892442
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.541665 14.739452
2 0.891852 24.268515
3 0.892442 24.284586
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -198.530083451562518
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1650 %
Double Excitation Contribution : 99.8350 %
||T1||/||T2|| : 0.0406
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.008436 |
| 3 2 | 1 1 | 25 | | 0.008436 |
| 6 7 | 1 1 | 86 | | -0.025259 |
| 6 7 | 2 1 | 87 | | -0.008439 |
| 7 6 | 1 1 | 71 | | -0.025259 |
| 7 6 | 2 1 | 72 | | -0.008439 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.882592 |
| 8 5 6 6 | 2 9 1 1 | 112 119 | 17340 | -0.227699 |
| 8 5 6 6 | 1 10 1 1 | 111 120 | 17485 | -0.227699 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | 0.299374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.008123
Printed all double excitations greater than 0.199835
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.2685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4532 %
Double Excitation Contribution : 5.5468 %
||T1||/||T2|| : 4.1265
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.249448 |
| 3 2 | 1 1 | 25 | | 0.249448 |
| 6 7 | 1 1 | 86 | | 0.638590 |
| 7 6 | 1 1 | 71 | | 0.638590 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 21 2 2 | 9 49 | 67141 | 0.065129 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | 70111 | 0.065129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.194374
Printed all double excitations greater than 0.047103
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1905 %
Double Excitation Contribution : 4.8095 %
||T1||/||T2|| : 4.4489
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.250898 |
| 3 2 | 1 1 | 25 | | -0.250898 |
| 6 7 | 1 1 | 86 | | 0.640571 |
| 7 6 | 1 1 | 71 | | -0.640571 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 21 2 2 | 9 49 | 67141 | -0.065258 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | 70111 | 0.065258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.195131
Printed all double excitations greater than 0.043861
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= 0.891852
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.541685 14.739994
2 0.891851 24.268491
Converged root to diff. 0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.530674908640862
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1650 %
Double Excitation Contribution : 99.8350 %
||T1||/||T2|| : 0.0407
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.008436 |
| 3 2 | 1 1 | 25 | | 0.008436 |
| 6 7 | 1 1 | 86 | | -0.025261 |
| 6 7 | 2 1 | 87 | | -0.008439 |
| 7 6 | 1 1 | 71 | | -0.025261 |
| 7 6 | 2 1 | 72 | | -0.008439 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.882592 |
| 8 5 6 6 | 2 9 1 1 | 112 119 | 17340 | -0.227699 |
| 8 5 6 6 | 1 10 1 1 | 111 120 | 17485 | -0.227699 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | 0.299374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.008123
Printed all double excitations greater than 0.199835
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.2685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4532 %
Double Excitation Contribution : 5.5468 %
||T1||/||T2|| : 4.1265
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.249448 |
| 3 2 | 1 1 | 25 | | 0.249448 |
| 6 7 | 1 1 | 86 | | 0.638590 |
| 7 6 | 1 1 | 71 | | 0.638590 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 21 2 2 | 9 49 | 67141 | 0.065129 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | 70111 | 0.065129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.194374
Printed all double excitations greater than 0.047103
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.541685
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.552526 15.034991
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.552526
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.552216 15.026566
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.552216
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.552225 15.026807
Converged root to diff. -0.000009 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -198.870300546237502
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1784 %
Double Excitation Contribution : 99.8216 %
||T1||/||T2|| : 0.0423
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.008811 |
| 3 2 | 1 1 | 25 | | 0.008811 |
| 6 7 | 1 1 | 86 | | -0.026394 |
| 6 7 | 2 1 | 87 | | -0.008530 |
| 7 6 | 1 1 | 71 | | -0.026394 |
| 7 6 | 2 1 | 72 | | -0.008530 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.878605 |
| 8 5 6 6 | 2 9 1 1 | 112 119 | 17340 | -0.229062 |
| 8 5 6 6 | 1 10 1 1 | 111 120 | 17485 | -0.229062 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | 0.307490 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.008447
Printed all double excitations greater than 0.199822
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 164364
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.892209
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5141517350 13.9907804042
2 0.8721025702 23.7311181078
3 0.8920335877 24.2734686842
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.908373840357200
@@ 4 2 -198.550423005205516
@@ 4 3 -198.530491987652056
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5670 %
Double Excitation Contribution (+/-): 0.1923 % / 99.2407 %
||T1||/||T2|| : 0.0755
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | -0.046980 |
| 6 7 | 2 1 | 87 | | -0.016864 |
| 7 6 | 1 1 | 71 | | 0.046980 |
| 7 6 | 2 1 | 72 | | 0.016864 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | 0.901147 |
| 8 5 6 6 | 2 9 1 1 | 112 119 | (-) 17340 | 0.229524 |
| 8 5 6 6 | 1 10 1 1 | 111 120 | (-) 17485 | 0.229524 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | -0.231078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.015060
Printed all double excitations greater than 0.199432
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.7311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5097 %
Double Excitation Contribution (+/-): 0.3652 % / 1.1251 %
||T1||/||T2|| : 8.1302
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.323710 |
| 3 2 | 1 1 | 25 | | 0.323710 |
| 6 7 | 1 1 | 86 | | 0.619407 |
| 7 6 | 1 1 | 71 | | 0.619407 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 21 2 2 | 9 49 | (-) 67141 | -0.029821 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | (-) 70111 | -0.029821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.198504
Printed all double excitations greater than 0.024416
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1067 %
Double Excitation Contribution (+/-): 0.4261 % / 1.4672 %
||T1||/||T2|| : 7.1985
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.265583 |
| 3 2 | 1 1 | 25 | | -0.265583 |
| 6 7 | 1 1 | 86 | | 0.645940 |
| 7 6 | 1 1 | 71 | | -0.645940 |
+-----------------------------------------------------------------------------+
| 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | -0.029540 |
| 8 5 1 1 | 1 21 2 2 | 9 49 | (-) 67141 | 0.032581 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | (-) 70111 | -0.032581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.198098
Printed all double excitations greater than 0.027519
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= 0.892034
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.514158 13.990960
2 0.872102 23.731103
3 0.892033 24.273453
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -198.530492570862265
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5671 %
Double Excitation Contribution (+/-): 0.1923 % / 99.2406 %
||T1||/||T2|| : 0.0755
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | -0.046981 |
| 6 7 | 2 1 | 87 | | -0.016864 |
| 7 6 | 1 1 | 71 | | 0.046981 |
| 7 6 | 2 1 | 72 | | 0.016864 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | 0.901147 |
| 8 5 6 6 | 2 9 1 1 | 112 119 | (-) 17340 | 0.229524 |
| 8 5 6 6 | 1 10 1 1 | 111 120 | (-) 17485 | 0.229524 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | -0.231078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.015061
Printed all double excitations greater than 0.199432
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.7311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5097 %
Double Excitation Contribution (+/-): 0.3652 % / 1.1251 %
||T1||/||T2|| : 8.1302
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.323710 |
| 3 2 | 1 1 | 25 | | 0.323710 |
| 6 7 | 1 1 | 86 | | 0.619407 |
| 7 6 | 1 1 | 71 | | 0.619407 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 21 2 2 | 9 49 | (-) 67141 | -0.029821 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | (-) 70111 | -0.029821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.198504
Printed all double excitations greater than 0.024416
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1067 %
Double Excitation Contribution (+/-): 0.4261 % / 1.4672 %
||T1||/||T2|| : 7.1985
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.265583 |
| 3 2 | 1 1 | 25 | | -0.265583 |
| 6 7 | 1 1 | 86 | | 0.645940 |
| 7 6 | 1 1 | 71 | | -0.645940 |
+-----------------------------------------------------------------------------+
| 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | -0.029540 |
| 8 5 1 1 | 1 21 2 2 | 9 49 | (-) 67141 | 0.032581 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | (-) 70111 | -0.032581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.198098
Printed all double excitations greater than 0.027519
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= 0.872102
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.514906 14.011313
2 0.872082 23.730565
Converged root to diff. 0.000020 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.550443330216666
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5704 %
Double Excitation Contribution (+/-): 0.1923 % / 99.2374 %
||T1||/||T2|| : 0.0757
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | -0.047142 |
| 6 7 | 2 1 | 87 | | -0.016880 |
| 7 6 | 1 1 | 71 | | 0.047142 |
| 7 6 | 2 1 | 72 | | 0.016880 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | 0.900852 |
| 8 5 6 6 | 2 9 1 1 | 112 119 | (-) 17340 | 0.229657 |
| 8 5 6 6 | 1 10 1 1 | 111 120 | (-) 17485 | 0.229657 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | -0.231796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.015105
Printed all double excitations greater than 0.199429
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.7306 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5115 %
Double Excitation Contribution (+/-): 0.3647 % / 1.1238 %
||T1||/||T2|| : 8.1352
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.323695 |
| 3 2 | 1 1 | 25 | | 0.323695 |
| 6 7 | 1 1 | 86 | | 0.619424 |
| 7 6 | 1 1 | 71 | | 0.619424 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 21 2 2 | 9 49 | (-) 67141 | -0.029802 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | (-) 70111 | -0.029802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.198506
Printed all double excitations greater than 0.024401
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.514906
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.527049 14.341722
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.527049
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.526670 14.331416
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.526670
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.526682 14.331736
Converged root to diff. -0.000012 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -198.895843954381974
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6211 %
Double Excitation Contribution (+/-): 0.1905 % / 99.1884 %
||T1||/||T2|| : 0.0791
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | -0.049503 |
| 6 7 | 2 1 | 87 | | -0.017100 |
| 7 6 | 1 1 | 71 | | 0.049503 |
| 7 6 | 2 1 | 72 | | 0.017100 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | 0.896420 |
| 8 5 6 6 | 2 9 1 1 | 112 119 | (-) 17340 | 0.231446 |
| 8 5 6 6 | 1 10 1 1 | 111 120 | (-) 17485 | 0.231446 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | -0.242553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.015762
Printed all double excitations greater than 0.199378
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 91836
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.840488
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6294572722 17.1284036763
2 0.7621516309 20.7392008538
3 0.8358411644 22.7443950630
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.793068303240318
@@ 5 2 -198.660373944524679
@@ 5 3 -198.586684410990273
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.1284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8543 %
Double Excitation Contribution : 5.1457 %
||T1||/||T2|| : 4.2935
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.291369 |
| 3 7 | 1 1 | 184 | | 0.291369 |
| 5 1 | 1 3 | 57 | | 0.855905 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.101774 |
| 5 1 1 1 | 27 4 3 3 | 83 58 | 11369 | 0.058398 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.045459 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.045459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.194786
Printed all double excitations greater than 0.045368
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.7392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1766 %
Double Excitation Contribution : 5.8234 %
||T1||/||T2|| : 4.0214
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.682179 |
| 3 7 | 1 1 | 184 | | -0.682179 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 3 | 26 57 | 11114 | 0.079021 |
| 5 1 1 1 | 13 3 2 3 | 41 57 | 11129 | -0.079021 |
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.072195 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.072195 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.194089
Printed all double excitations greater than 0.048264
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.7444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7027 %
Double Excitation Contribution : 7.2973 %
||T1||/||T2|| : 3.5642
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.583789 |
| 3 7 | 1 1 | 184 | | 0.583789 |
| 5 1 | 1 3 | 57 | | -0.411628 |
| 5 1 | 2 3 | 58 | | 0.209197 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 3 | 26 57 | 11114 | 0.083525 |
| 5 1 1 1 | 13 3 2 3 | 41 57 | 11129 | 0.083525 |
| 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | -0.066716 |
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.064254 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | -0.064254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.192564
Printed all double excitations greater than 0.054027
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= 0.835841
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.629471 17.128774
2 0.762142 20.738937
3 0.835840 22.744356
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -198.586685840782820
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.1288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8545 %
Double Excitation Contribution : 5.1455 %
||T1||/||T2|| : 4.2935
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.291422 |
| 3 7 | 1 1 | 184 | | 0.291422 |
| 5 1 | 1 3 | 57 | | 0.855871 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.101771 |
| 5 1 1 1 | 27 4 3 3 | 83 58 | 11369 | 0.058396 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.045458 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.045458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.194787
Printed all double excitations greater than 0.045368
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.7389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1766 %
Double Excitation Contribution : 5.8234 %
||T1||/||T2|| : 4.0214
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.682179 |
| 3 7 | 1 1 | 184 | | -0.682179 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 3 | 26 57 | 11114 | 0.079021 |
| 5 1 1 1 | 13 3 2 3 | 41 57 | 11129 | -0.079021 |
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.072195 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.072195 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.194089
Printed all double excitations greater than 0.048264
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.7444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7057 %
Double Excitation Contribution : 7.2943 %
||T1||/||T2|| : 3.5650
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.583799 |
| 3 7 | 1 1 | 184 | | 0.583799 |
| 5 1 | 1 3 | 57 | | -0.411635 |
| 5 1 | 2 3 | 58 | | 0.209194 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 3 | 26 57 | 11114 | 0.083507 |
| 5 1 1 1 | 13 3 2 3 | 41 57 | 11129 | 0.083507 |
| 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | -0.066708 |
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.064230 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | -0.064230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.192568
Printed all double excitations greater than 0.054016
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= 0.762142
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.629706 17.135160
2 0.762080 20.737256
Converged root to diff. 0.000062 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.660445429037253
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.1352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8738 %
Double Excitation Contribution : 5.1262 %
||T1||/||T2|| : 4.3021
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.292388 |
| 3 7 | 1 1 | 184 | | 0.292388 |
| 5 1 | 1 3 | 57 | | 0.855321 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.101608 |
| 5 1 1 1 | 27 4 3 3 | 83 58 | 11369 | 0.058289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.194806
Printed all double excitations greater than 0.045282
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.7373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2238 %
Double Excitation Contribution : 5.7762 %
||T1||/||T2|| : 4.0388
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.682353 |
| 3 7 | 1 1 | 184 | | -0.682353 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 3 | 26 57 | 11114 | 0.078722 |
| 5 1 1 1 | 13 3 2 3 | 41 57 | 11129 | -0.078722 |
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.071841 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.071841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.194138
Printed all double excitations greater than 0.048068
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.629706
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.630103 17.145977
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.630103
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.630103 17.145964
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -198.792422961851742
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.1460 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9044 %
Double Excitation Contribution : 5.0956 %
||T1||/||T2|| : 4.3156
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.294009 |
| 3 7 | 1 1 | 184 | | 0.294009 |
| 5 1 | 1 3 | 57 | | 0.854384 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.101334 |
| 5 1 1 1 | 27 4 3 3 | 83 58 | 11369 | 0.058111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.194838
Printed all double excitations greater than 0.045147
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 183474
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.746203
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4135028120 11.2519838902
2 0.6456847168 17.5699749081
3 0.6488786018 17.6568849380
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -199.009022763356228
@@ 5 2 -198.776840858565379
@@ 5 3 -198.773646973636517
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2860 %
Double Excitation Contribution (+/-): 0.1461 % / 0.5678 %
||T1||/||T2|| : 11.7925
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.941992 |
| 5 1 | 2 3 | 58 | | 0.309856 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | 0.007759 |
| 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | 0.010217 |
| 5 1 1 1 | 2 2 2 2 | 30 29 | (-) 5574 | -0.009562 |
| 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | -0.006395 |
| 5 1 1 1 | 9 2 2 2 | 37 29 | (-) 5581 | 0.005194 |
| 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | -0.007534 |
| 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | -0.007534 |
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 5768 | 0.004049 |
| 5 1 1 1 | 1 3 2 2 | 29 30 | (-) 5771 | -0.004269 |
| 5 1 1 1 | 3 3 1 3 | 3 57 | (-) 11091 | -0.004484 |
| 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | -0.012686 |
| 5 1 1 1 | 6 3 1 3 | 6 57 | (-) 11094 | -0.005640 |
| 5 1 1 1 | 27 3 1 3 | 27 57 | (-) 11115 | -0.004580 |
| 5 1 1 1 | 14 3 2 3 | 42 57 | (-) 11130 | -0.004580 |
| 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.014516 |
| 5 1 1 1 | 2 4 1 3 | 2 58 | (-) 11288 | -0.004055 |
| 5 1 1 1 | 3 4 1 3 | 3 58 | (-) 11289 | -0.006030 |
| 5 1 1 1 | 5 4 1 3 | 5 58 | (-) 11291 | -0.003986 |
| 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | -0.007131 |
| 5 1 1 1 | 27 4 1 3 | 27 58 | (-) 11313 | -0.003894 |
| 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | -0.007131 |
| 5 1 1 1 | 14 4 2 3 | 42 58 | (-) 11328 | -0.003894 |
| 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | 0.012739 |
| 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.006597 |
| 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.009071 |
| 5 1 1 1 | 27 5 3 3 | 83 59 | (-) 11567 | -0.003733 |
| 5 1 1 1 | 22 7 1 3 | 22 61 | (-) 11902 | 0.003690 |
| 5 1 1 1 | 9 7 2 3 | 37 61 | (-) 11917 | 0.003690 |
| 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | -0.009862 |
| 5 1 1 1 | 24 8 3 3 | 80 62 | (-) 12158 | -0.004296 |
| 5 1 1 1 | 21 10 3 3 | 77 64 | (-) 12551 | 0.004693 |
| 5 1 1 1 | 19 12 3 3 | 75 66 | (-) 12945 | 0.004214 |
| 5 1 1 1 | 17 14 3 3 | 73 68 | (-) 13339 | 0.003444 |
| 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | -0.007753 |
| 6 1 2 1 | 4 3 1 3 | 88 57 | (+) 11176 | 0.003988 |
| 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.008988 |
| 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | -0.006344 |
| 7 1 3 1 | 14 3 1 3 | 113 57 | (-) 11201 | -0.003986 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | 0.006016 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | -0.007732 |
| 7 1 3 1 | 13 4 1 3 | 112 58 | (-) 11398 | -0.004541 |
| 7 1 3 1 | 9 7 1 3 | 108 61 | (+) 11988 | -0.003458 |
| 7 1 3 1 | 9 7 1 3 | 108 61 | (-) 11988 | 0.003988 |
| 7 1 3 1 | 10 7 1 3 | 109 61 | (-) 11989 | 0.003493 |
| 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.004165 |
| 1 1 5 1 | 4 2 2 2 | 145 29 | (-) 5689 | -0.003970 |
| 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.004165 |
| 1 1 5 1 | 19 2 2 2 | 160 29 | (-) 5704 | -0.003970 |
| 1 1 5 1 | 14 3 1 3 | 128 57 | (-) 11216 | -0.003986 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | 0.006016 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | -0.007732 |
| 1 1 5 1 | 13 4 1 3 | 127 58 | (-) 11413 | -0.004541 |
| 1 1 5 1 | 9 7 1 3 | 123 61 | (+) 12003 | -0.003458 |
| 1 1 5 1 | 9 7 1 3 | 123 61 | (-) 12003 | 0.003988 |
| 1 1 5 1 | 10 7 1 3 | 124 61 | (-) 12004 | 0.003493 |
| 2 1 6 1 | 7 2 1 3 | 175 56 | (+) 11065 | -0.004019 |
| 2 1 6 1 | 9 2 1 3 | 177 56 | (+) 11067 | -0.005047 |
| 2 1 6 1 | 1 3 1 3 | 169 57 | (-) 11257 | -0.003447 |
| 3 1 7 1 | 14 2 1 3 | 197 56 | (-) 11087 | 0.007474 |
| 5 2 1 2 | 28 4 2 1 | 56 85 | (-) 16688 | -0.003802 |
| 5 2 1 2 | 26 6 2 1 | 54 87 | (-) 17082 | 0.004082 |
| 5 2 1 2 | 23 9 2 1 | 51 90 | (-) 17673 | 0.003438 |
| 5 3 1 3 | 13 4 2 1 | 41 100 | (-) 19643 | -0.003802 |
| 5 3 1 3 | 11 6 2 1 | 39 102 | (-) 20037 | 0.004082 |
| 5 3 1 3 | 8 9 2 1 | 36 105 | (-) 20628 | 0.003438 |
| 1 5 5 5 | 3 2 1 2 | 117 141 | (-) 27837 | 0.003550 |
| 3 5 7 5 | 14 2 1 2 | 197 141 | (-) 27917 | -0.006869 |
| 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | 0.003901 |
| 6 6 2 6 | 6 1 1 1 | 90 168 | (-) 33156 | 0.004650 |
| 6 6 2 6 | 5 2 1 1 | 89 169 | (+) 33353 | -0.003715 |
| 6 6 2 6 | 4 3 1 1 | 88 170 | (-) 33550 | 0.003730 |
| 1 6 5 6 | 23 7 2 1 | 164 174 | (-) 34418 | -0.003721 |
| 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | -0.008030 |
| 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | 0.011908 |
| 2 6 6 6 | 2 2 1 1 | 170 169 | (-) 33434 | 0.003921 |
| 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | 0.003901 |
| 5 7 1 7 | 19 1 3 1 | 75 183 | (-) 36111 | 0.004650 |
| 5 7 1 7 | 18 2 3 1 | 74 184 | (+) 36308 | -0.003715 |
| 5 7 1 7 | 17 3 3 1 | 73 185 | (-) 36505 | 0.003730 |
| 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | -0.008030 |
| 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | 0.011908 |
| 1 7 5 7 | 14 2 2 1 | 155 184 | (-) 36389 | 0.003921 |
| 1 7 5 7 | 8 7 2 1 | 149 189 | (-) 37373 | -0.003721 |
| 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.008223 |
| 2 2 5 1 | 15 3 2 3 | 111 33 | (-) 43789 | 0.004121 |
| 1 2 6 1 | 1 1 1 3 | 112 31 | (-) 43498 | -0.004180 |
| 6 1 1 2 | 2 1 2 1 | 17 46 | (+) 45593 | -0.004075 |
| 6 1 1 2 | 2 1 2 1 | 17 46 | (-) 45593 | -0.003388 |
| 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | 0.009599 |
| 6 1 1 2 | 3 1 3 1 | 33 46 | (-) 45609 | 0.003742 |
| 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | -0.005190 |
| 6 1 1 2 | 1 2 3 1 | 31 47 | (-) 45753 | 0.004203 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.008341 |
| 1 1 6 2 | 1 1 1 1 | 112 46 | (-) 45688 | -0.006062 |
| 2 6 5 5 | 15 2 2 2 | 111 97 | (+) 53133 | 0.005396 |
| 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | -0.007457 |
| 2 6 5 5 | 15 3 2 2 | 111 98 | (-) 53279 | 0.004149 |
| 2 5 5 6 | 15 2 2 1 | 111 112 | (-) 55323 | -0.003761 |
| 2 5 5 6 | 15 4 2 1 | 111 114 | (-) 55615 | -0.003393 |
| 2 8 5 7 | 15 1 2 1 | 111 139 | (-) 59265 | 0.003393 |
| 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.008223 |
| 4 3 6 1 | 8 3 1 3 | 119 33 | (-) 65113 | 0.004121 |
| 1 3 7 1 | 1 1 1 3 | 120 31 | (-) 64822 | -0.004180 |
| 7 1 1 3 | 2 1 2 1 | 17 54 | (+) 68077 | -0.004075 |
| 7 1 1 3 | 2 1 2 1 | 17 54 | (-) 68077 | -0.003388 |
| 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | 0.009599 |
| 7 1 1 3 | 3 1 3 1 | 33 54 | (-) 68093 | 0.003742 |
| 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | -0.005190 |
| 7 1 1 3 | 1 2 3 1 | 31 55 | (-) 68237 | 0.004203 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.008341 |
| 1 1 7 3 | 1 1 1 1 | 120 54 | (-) 68180 | -0.006062 |
| 4 7 6 5 | 8 2 1 2 | 119 97 | (+) 74457 | 0.005396 |
| 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | -0.007457 |
| 4 7 6 5 | 8 3 1 2 | 119 98 | (-) 74603 | 0.004149 |
| 4 8 6 6 | 8 2 1 1 | 119 112 | (-) 76647 | 0.003393 |
| 4 5 6 7 | 8 2 1 1 | 119 120 | (-) 77815 | -0.003761 |
| 4 5 6 7 | 8 4 1 1 | 119 122 | (-) 78107 | 0.003393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.199285
Printed all double excitations greater than 0.003380
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.1857 %
Double Excitation Contribution (+/-): 0.2014 % / 95.6129 %
||T1||/||T2|| : 0.2090
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.141273 |
| 3 7 | 1 1 | 184 | | -0.141273 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | 0.644981 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.644981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9338
Printed all single excitations greater than 0.040918
Printed all double excitations greater than 0.195770
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.0196 %
Double Excitation Contribution (+/-): 0.2058 % / 92.7746 %
||T1||/||T2|| : 0.2748
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | -0.178941 |
| 3 7 | 1 1 | 184 | | -0.178941 |
| 5 1 | 1 3 | 57 | | -0.057085 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.635077 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.635077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9349
Printed all single excitations greater than 0.052989
Printed all double excitations greater than 0.192853
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= 0.648879
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.413652 11.256053
2 0.647893 17.630060
3 0.651055 17.716101
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= 0.651055
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.413650 11.255991
2 0.647847 17.628808
3 0.651011 17.714903
Converged root to diff. 0.000044 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -198.771514862092772
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2878 %
Double Excitation Contribution (+/-): 0.1459 % / 0.5664 %
||T1||/||T2|| : 11.8068
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.942008 |
| 5 1 | 2 3 | 58 | | 0.309818 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | 0.007749 |
| 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | 0.010201 |
| 5 1 1 1 | 2 2 2 2 | 30 29 | (-) 5574 | -0.009556 |
| 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | -0.006390 |
| 5 1 1 1 | 9 2 2 2 | 37 29 | (-) 5581 | 0.005193 |
| 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | -0.007524 |
| 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | -0.007524 |
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 5768 | 0.004045 |
| 5 1 1 1 | 1 3 2 2 | 29 30 | (-) 5771 | -0.004267 |
| 5 1 1 1 | 3 3 1 3 | 3 57 | (-) 11091 | -0.004482 |
| 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | -0.012678 |
| 5 1 1 1 | 6 3 1 3 | 6 57 | (-) 11094 | -0.005635 |
| 5 1 1 1 | 27 3 1 3 | 27 57 | (-) 11115 | -0.004576 |
| 5 1 1 1 | 14 3 2 3 | 42 57 | (-) 11130 | -0.004576 |
| 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.014482 |
| 5 1 1 1 | 2 4 1 3 | 2 58 | (-) 11288 | -0.004055 |
| 5 1 1 1 | 3 4 1 3 | 3 58 | (-) 11289 | -0.006028 |
| 5 1 1 1 | 5 4 1 3 | 5 58 | (-) 11291 | -0.003985 |
| 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | -0.007110 |
| 5 1 1 1 | 27 4 1 3 | 27 58 | (-) 11313 | -0.003893 |
| 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | -0.007110 |
| 5 1 1 1 | 14 4 2 3 | 42 58 | (-) 11328 | -0.003893 |
| 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | 0.012724 |
| 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.006587 |
| 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.009061 |
| 5 1 1 1 | 27 5 3 3 | 83 59 | (-) 11567 | -0.003731 |
| 5 1 1 1 | 22 7 1 3 | 22 61 | (-) 11902 | 0.003687 |
| 5 1 1 1 | 9 7 2 3 | 37 61 | (-) 11917 | 0.003687 |
| 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | -0.009858 |
| 5 1 1 1 | 24 8 3 3 | 80 62 | (-) 12158 | -0.004295 |
| 5 1 1 1 | 21 10 3 3 | 77 64 | (-) 12551 | 0.004692 |
| 5 1 1 1 | 19 12 3 3 | 75 66 | (-) 12945 | 0.004213 |
| 5 1 1 1 | 17 14 3 3 | 73 68 | (-) 13339 | 0.003444 |
| 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | -0.007741 |
| 6 1 2 1 | 4 3 1 3 | 88 57 | (+) 11176 | 0.003986 |
| 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.008979 |
| 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | -0.006338 |
| 7 1 3 1 | 14 3 1 3 | 113 57 | (-) 11201 | -0.003983 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | 0.005996 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | -0.007707 |
| 7 1 3 1 | 13 4 1 3 | 112 58 | (-) 11398 | -0.004538 |
| 7 1 3 1 | 9 7 1 3 | 108 61 | (+) 11988 | -0.003454 |
| 7 1 3 1 | 9 7 1 3 | 108 61 | (-) 11988 | 0.003983 |
| 7 1 3 1 | 10 7 1 3 | 109 61 | (-) 11989 | 0.003491 |
| 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.004162 |
| 1 1 5 1 | 4 2 2 2 | 145 29 | (-) 5689 | -0.003970 |
| 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.004162 |
| 1 1 5 1 | 19 2 2 2 | 160 29 | (-) 5704 | -0.003970 |
| 1 1 5 1 | 14 3 1 3 | 128 57 | (-) 11216 | -0.003983 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | 0.005996 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | -0.007707 |
| 1 1 5 1 | 13 4 1 3 | 127 58 | (-) 11413 | -0.004538 |
| 1 1 5 1 | 9 7 1 3 | 123 61 | (+) 12003 | -0.003454 |
| 1 1 5 1 | 9 7 1 3 | 123 61 | (-) 12003 | 0.003983 |
| 1 1 5 1 | 10 7 1 3 | 124 61 | (-) 12004 | 0.003491 |
| 2 1 6 1 | 7 2 1 3 | 175 56 | (+) 11065 | -0.004021 |
| 2 1 6 1 | 9 2 1 3 | 177 56 | (+) 11067 | -0.005048 |
| 2 1 6 1 | 1 3 1 3 | 169 57 | (-) 11257 | -0.003443 |
| 3 1 7 1 | 14 2 1 3 | 197 56 | (-) 11087 | 0.007462 |
| 5 2 1 2 | 28 4 2 1 | 56 85 | (-) 16688 | -0.003799 |
| 5 2 1 2 | 26 6 2 1 | 54 87 | (-) 17082 | 0.004083 |
| 5 2 1 2 | 23 9 2 1 | 51 90 | (-) 17673 | 0.003438 |
| 5 3 1 3 | 13 4 2 1 | 41 100 | (-) 19643 | -0.003799 |
| 5 3 1 3 | 11 6 2 1 | 39 102 | (-) 20037 | 0.004083 |
| 5 3 1 3 | 8 9 2 1 | 36 105 | (-) 20628 | 0.003438 |
| 1 5 5 5 | 3 2 1 2 | 117 141 | (-) 27837 | 0.003551 |
| 3 5 7 5 | 14 2 1 2 | 197 141 | (-) 27917 | -0.006864 |
| 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | 0.003891 |
| 6 6 2 6 | 6 1 1 1 | 90 168 | (-) 33156 | 0.004652 |
| 6 6 2 6 | 5 2 1 1 | 89 169 | (+) 33353 | -0.003713 |
| 6 6 2 6 | 4 3 1 1 | 88 170 | (-) 33550 | 0.003730 |
| 1 6 5 6 | 23 7 2 1 | 164 174 | (-) 34418 | -0.003721 |
| 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | -0.008016 |
| 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | 0.011892 |
| 2 6 6 6 | 2 2 1 1 | 170 169 | (-) 33434 | 0.003916 |
| 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | 0.003891 |
| 5 7 1 7 | 19 1 3 1 | 75 183 | (-) 36111 | 0.004652 |
| 5 7 1 7 | 18 2 3 1 | 74 184 | (+) 36308 | -0.003713 |
| 5 7 1 7 | 17 3 3 1 | 73 185 | (-) 36505 | 0.003730 |
| 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | -0.008016 |
| 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | 0.011892 |
| 1 7 5 7 | 14 2 2 1 | 155 184 | (-) 36389 | 0.003916 |
| 1 7 5 7 | 8 7 2 1 | 149 189 | (-) 37373 | -0.003721 |
| 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.008202 |
| 2 2 5 1 | 15 3 2 3 | 111 33 | (-) 43789 | 0.004120 |
| 1 2 6 1 | 1 1 1 3 | 112 31 | (-) 43498 | -0.004172 |
| 6 1 1 2 | 2 1 2 1 | 17 46 | (+) 45593 | -0.004068 |
| 6 1 1 2 | 2 1 2 1 | 17 46 | (-) 45593 | -0.003385 |
| 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | 0.009575 |
| 6 1 1 2 | 3 1 3 1 | 33 46 | (-) 45609 | 0.003740 |
| 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | -0.005171 |
| 6 1 1 2 | 1 2 3 1 | 31 47 | (-) 45753 | 0.004196 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.008260 |
| 1 1 6 2 | 1 1 1 1 | 112 46 | (-) 45688 | -0.006028 |
| 2 6 5 5 | 15 2 2 2 | 111 97 | (+) 53133 | 0.005383 |
| 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | -0.007448 |
| 2 6 5 5 | 15 3 2 2 | 111 98 | (-) 53279 | 0.004145 |
| 2 5 5 6 | 15 2 2 1 | 111 112 | (-) 55323 | -0.003749 |
| 2 5 5 6 | 15 4 2 1 | 111 114 | (-) 55615 | -0.003381 |
| 2 8 5 7 | 15 1 2 1 | 111 139 | (-) 59265 | 0.003381 |
| 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.008202 |
| 4 3 6 1 | 8 3 1 3 | 119 33 | (-) 65113 | 0.004120 |
| 1 3 7 1 | 1 1 1 3 | 120 31 | (-) 64822 | -0.004172 |
| 7 1 1 3 | 2 1 2 1 | 17 54 | (+) 68077 | -0.004068 |
| 7 1 1 3 | 2 1 2 1 | 17 54 | (-) 68077 | -0.003385 |
| 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | 0.009575 |
| 7 1 1 3 | 3 1 3 1 | 33 54 | (-) 68093 | 0.003740 |
| 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | -0.005171 |
| 7 1 1 3 | 1 2 3 1 | 31 55 | (-) 68237 | 0.004196 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.008260 |
| 1 1 7 3 | 1 1 1 1 | 120 54 | (-) 68180 | -0.006028 |
| 4 7 6 5 | 8 2 1 2 | 119 97 | (+) 74457 | 0.005383 |
| 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | -0.007448 |
| 4 7 6 5 | 8 3 1 2 | 119 98 | (-) 74603 | 0.004145 |
| 4 8 6 6 | 8 2 1 1 | 119 112 | (-) 76647 | 0.003381 |
| 4 5 6 7 | 8 2 1 1 | 119 120 | (-) 77815 | -0.003749 |
| 4 5 6 7 | 8 4 1 1 | 119 122 | (-) 78107 | 0.003381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.199286
Printed all double excitations greater than 0.003376
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.3930 %
Double Excitation Contribution (+/-): 0.2017 % / 95.4053 %
||T1||/||T2|| : 0.2144
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.144887 |
| 3 7 | 1 1 | 184 | | -0.144887 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | 0.644172 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.644172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9338
Printed all single excitations greater than 0.041919
Printed all double excitations greater than 0.195558
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.4393 %
Double Excitation Contribution (+/-): 0.2073 % / 92.3534 %
||T1||/||T2|| : 0.2835
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | -0.184639 |
| 3 7 | 1 1 | 184 | | -0.184639 |
| 5 1 | 1 3 | 57 | | -0.057093 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.633516 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.633516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9349
Printed all single excitations greater than 0.054550
Printed all double excitations greater than 0.192417
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= 0.647847
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.413653 11.256081
2 0.647915 17.630654
Converged root to diff. -0.000068 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.774610951350923
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2878 %
Double Excitation Contribution (+/-): 0.1459 % / 0.5664 %
||T1||/||T2|| : 11.8068
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.942008 |
| 5 1 | 2 3 | 58 | | 0.309818 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | 0.007749 |
| 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | 0.010201 |
| 5 1 1 1 | 2 2 2 2 | 30 29 | (-) 5574 | -0.009556 |
| 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | -0.006390 |
| 5 1 1 1 | 9 2 2 2 | 37 29 | (-) 5581 | 0.005193 |
| 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | -0.007524 |
| 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | -0.007524 |
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 5768 | 0.004045 |
| 5 1 1 1 | 1 3 2 2 | 29 30 | (-) 5771 | -0.004267 |
| 5 1 1 1 | 3 3 1 3 | 3 57 | (-) 11091 | -0.004482 |
| 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | -0.012678 |
| 5 1 1 1 | 6 3 1 3 | 6 57 | (-) 11094 | -0.005635 |
| 5 1 1 1 | 27 3 1 3 | 27 57 | (-) 11115 | -0.004576 |
| 5 1 1 1 | 14 3 2 3 | 42 57 | (-) 11130 | -0.004576 |
| 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.014482 |
| 5 1 1 1 | 2 4 1 3 | 2 58 | (-) 11288 | -0.004055 |
| 5 1 1 1 | 3 4 1 3 | 3 58 | (-) 11289 | -0.006028 |
| 5 1 1 1 | 5 4 1 3 | 5 58 | (-) 11291 | -0.003985 |
| 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | -0.007110 |
| 5 1 1 1 | 27 4 1 3 | 27 58 | (-) 11313 | -0.003893 |
| 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | -0.007110 |
| 5 1 1 1 | 14 4 2 3 | 42 58 | (-) 11328 | -0.003893 |
| 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | 0.012724 |
| 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.006587 |
| 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.009061 |
| 5 1 1 1 | 27 5 3 3 | 83 59 | (-) 11567 | -0.003731 |
| 5 1 1 1 | 22 7 1 3 | 22 61 | (-) 11902 | 0.003687 |
| 5 1 1 1 | 9 7 2 3 | 37 61 | (-) 11917 | 0.003687 |
| 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | -0.009858 |
| 5 1 1 1 | 24 8 3 3 | 80 62 | (-) 12158 | -0.004295 |
| 5 1 1 1 | 21 10 3 3 | 77 64 | (-) 12551 | 0.004692 |
| 5 1 1 1 | 19 12 3 3 | 75 66 | (-) 12945 | 0.004213 |
| 5 1 1 1 | 17 14 3 3 | 73 68 | (-) 13339 | 0.003444 |
| 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | -0.007741 |
| 6 1 2 1 | 4 3 1 3 | 88 57 | (+) 11176 | 0.003986 |
| 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.008979 |
| 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | -0.006338 |
| 7 1 3 1 | 14 3 1 3 | 113 57 | (-) 11201 | -0.003983 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | 0.005996 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | -0.007707 |
| 7 1 3 1 | 13 4 1 3 | 112 58 | (-) 11398 | -0.004538 |
| 7 1 3 1 | 9 7 1 3 | 108 61 | (+) 11988 | -0.003454 |
| 7 1 3 1 | 9 7 1 3 | 108 61 | (-) 11988 | 0.003983 |
| 7 1 3 1 | 10 7 1 3 | 109 61 | (-) 11989 | 0.003491 |
| 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.004162 |
| 1 1 5 1 | 4 2 2 2 | 145 29 | (-) 5689 | -0.003970 |
| 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.004162 |
| 1 1 5 1 | 19 2 2 2 | 160 29 | (-) 5704 | -0.003970 |
| 1 1 5 1 | 14 3 1 3 | 128 57 | (-) 11216 | -0.003983 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | 0.005996 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | -0.007707 |
| 1 1 5 1 | 13 4 1 3 | 127 58 | (-) 11413 | -0.004538 |
| 1 1 5 1 | 9 7 1 3 | 123 61 | (+) 12003 | -0.003454 |
| 1 1 5 1 | 9 7 1 3 | 123 61 | (-) 12003 | 0.003983 |
| 1 1 5 1 | 10 7 1 3 | 124 61 | (-) 12004 | 0.003491 |
| 2 1 6 1 | 7 2 1 3 | 175 56 | (+) 11065 | -0.004021 |
| 2 1 6 1 | 9 2 1 3 | 177 56 | (+) 11067 | -0.005048 |
| 2 1 6 1 | 1 3 1 3 | 169 57 | (-) 11257 | -0.003443 |
| 3 1 7 1 | 14 2 1 3 | 197 56 | (-) 11087 | 0.007462 |
| 5 2 1 2 | 28 4 2 1 | 56 85 | (-) 16688 | -0.003799 |
| 5 2 1 2 | 26 6 2 1 | 54 87 | (-) 17082 | 0.004083 |
| 5 2 1 2 | 23 9 2 1 | 51 90 | (-) 17673 | 0.003438 |
| 5 3 1 3 | 13 4 2 1 | 41 100 | (-) 19643 | -0.003799 |
| 5 3 1 3 | 11 6 2 1 | 39 102 | (-) 20037 | 0.004083 |
| 5 3 1 3 | 8 9 2 1 | 36 105 | (-) 20628 | 0.003438 |
| 1 5 5 5 | 3 2 1 2 | 117 141 | (-) 27837 | 0.003551 |
| 3 5 7 5 | 14 2 1 2 | 197 141 | (-) 27917 | -0.006864 |
| 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | 0.003891 |
| 6 6 2 6 | 6 1 1 1 | 90 168 | (-) 33156 | 0.004652 |
| 6 6 2 6 | 5 2 1 1 | 89 169 | (+) 33353 | -0.003713 |
| 6 6 2 6 | 4 3 1 1 | 88 170 | (-) 33550 | 0.003730 |
| 1 6 5 6 | 23 7 2 1 | 164 174 | (-) 34418 | -0.003721 |
| 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | -0.008016 |
| 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | 0.011892 |
| 2 6 6 6 | 2 2 1 1 | 170 169 | (-) 33434 | 0.003916 |
| 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | 0.003891 |
| 5 7 1 7 | 19 1 3 1 | 75 183 | (-) 36111 | 0.004652 |
| 5 7 1 7 | 18 2 3 1 | 74 184 | (+) 36308 | -0.003713 |
| 5 7 1 7 | 17 3 3 1 | 73 185 | (-) 36505 | 0.003730 |
| 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | -0.008016 |
| 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | 0.011892 |
| 1 7 5 7 | 14 2 2 1 | 155 184 | (-) 36389 | 0.003916 |
| 1 7 5 7 | 8 7 2 1 | 149 189 | (-) 37373 | -0.003721 |
| 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.008202 |
| 2 2 5 1 | 15 3 2 3 | 111 33 | (-) 43789 | 0.004120 |
| 1 2 6 1 | 1 1 1 3 | 112 31 | (-) 43498 | -0.004172 |
| 6 1 1 2 | 2 1 2 1 | 17 46 | (+) 45593 | -0.004068 |
| 6 1 1 2 | 2 1 2 1 | 17 46 | (-) 45593 | -0.003385 |
| 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | 0.009575 |
| 6 1 1 2 | 3 1 3 1 | 33 46 | (-) 45609 | 0.003740 |
| 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | -0.005171 |
| 6 1 1 2 | 1 2 3 1 | 31 47 | (-) 45753 | 0.004196 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.008260 |
| 1 1 6 2 | 1 1 1 1 | 112 46 | (-) 45688 | -0.006028 |
| 2 6 5 5 | 15 2 2 2 | 111 97 | (+) 53133 | 0.005383 |
| 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | -0.007448 |
| 2 6 5 5 | 15 3 2 2 | 111 98 | (-) 53279 | 0.004145 |
| 2 5 5 6 | 15 2 2 1 | 111 112 | (-) 55323 | -0.003749 |
| 2 5 5 6 | 15 4 2 1 | 111 114 | (-) 55615 | -0.003381 |
| 2 8 5 7 | 15 1 2 1 | 111 139 | (-) 59265 | 0.003381 |
| 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.008202 |
| 4 3 6 1 | 8 3 1 3 | 119 33 | (-) 65113 | 0.004120 |
| 1 3 7 1 | 1 1 1 3 | 120 31 | (-) 64822 | -0.004172 |
| 7 1 1 3 | 2 1 2 1 | 17 54 | (+) 68077 | -0.004068 |
| 7 1 1 3 | 2 1 2 1 | 17 54 | (-) 68077 | -0.003385 |
| 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | 0.009575 |
| 7 1 1 3 | 3 1 3 1 | 33 54 | (-) 68093 | 0.003740 |
| 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | -0.005171 |
| 7 1 1 3 | 1 2 3 1 | 31 55 | (-) 68237 | 0.004196 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.008260 |
| 1 1 7 3 | 1 1 1 1 | 120 54 | (-) 68180 | -0.006028 |
| 4 7 6 5 | 8 2 1 2 | 119 97 | (+) 74457 | 0.005383 |
| 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | -0.007448 |
| 4 7 6 5 | 8 3 1 2 | 119 98 | (-) 74603 | 0.004145 |
| 4 8 6 6 | 8 2 1 1 | 119 112 | (-) 76647 | 0.003381 |
| 4 5 6 7 | 8 2 1 1 | 119 120 | (-) 77815 | -0.003749 |
| 4 5 6 7 | 8 4 1 1 | 119 122 | (-) 78107 | 0.003381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.199286
Printed all double excitations greater than 0.003376
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.3930 %
Double Excitation Contribution (+/-): 0.2017 % / 95.4053 %
||T1||/||T2|| : 0.2144
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.144887 |
| 3 7 | 1 1 | 184 | | -0.144887 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | 0.644172 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.644172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9338
Printed all single excitations greater than 0.041919
Printed all double excitations greater than 0.195558
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.413653
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.413995 11.265388
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.413995
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.413995 11.265379
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -199.008530483899165
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2917 %
Double Excitation Contribution (+/-): 0.1453 % / 0.5630 %
||T1||/||T2|| : 11.8398
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.942039 |
| 5 1 | 2 3 | 58 | | 0.309746 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | 0.007720 |
| 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | 0.010163 |
| 5 1 1 1 | 2 2 2 2 | 30 29 | (-) 5574 | -0.009542 |
| 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | -0.006381 |
| 5 1 1 1 | 9 2 2 2 | 37 29 | (-) 5581 | 0.005189 |
| 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | -0.007506 |
| 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | -0.007506 |
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 5768 | 0.004032 |
| 5 1 1 1 | 1 3 2 2 | 29 30 | (-) 5771 | -0.004262 |
| 5 1 1 1 | 3 3 1 3 | 3 57 | (-) 11091 | -0.004477 |
| 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | -0.012655 |
| 5 1 1 1 | 6 3 1 3 | 6 57 | (-) 11094 | -0.005624 |
| 5 1 1 1 | 27 3 1 3 | 27 57 | (-) 11115 | -0.004568 |
| 5 1 1 1 | 14 3 2 3 | 42 57 | (-) 11130 | -0.004568 |
| 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.014395 |
| 5 1 1 1 | 2 4 1 3 | 2 58 | (-) 11288 | -0.004050 |
| 5 1 1 1 | 3 4 1 3 | 3 58 | (-) 11289 | -0.006022 |
| 5 1 1 1 | 5 4 1 3 | 5 58 | (-) 11291 | -0.003982 |
| 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | -0.007063 |
| 5 1 1 1 | 27 4 1 3 | 27 58 | (-) 11313 | -0.003890 |
| 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | -0.007063 |
| 5 1 1 1 | 14 4 2 3 | 42 58 | (-) 11328 | -0.003890 |
| 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | 0.012685 |
| 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.006564 |
| 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.009036 |
| 5 1 1 1 | 27 5 3 3 | 83 59 | (-) 11567 | -0.003725 |
| 5 1 1 1 | 22 7 1 3 | 22 61 | (-) 11902 | 0.003680 |
| 5 1 1 1 | 9 7 2 3 | 37 61 | (-) 11917 | 0.003680 |
| 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | -0.009846 |
| 5 1 1 1 | 24 8 3 3 | 80 62 | (-) 12158 | -0.004291 |
| 5 1 1 1 | 21 10 3 3 | 77 64 | (-) 12551 | 0.004691 |
| 5 1 1 1 | 19 12 3 3 | 75 66 | (-) 12945 | 0.004210 |
| 5 1 1 1 | 17 14 3 3 | 73 68 | (-) 13339 | 0.003442 |
| 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | -0.007713 |
| 6 1 2 1 | 4 3 1 3 | 88 57 | (+) 11176 | 0.003982 |
| 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.008956 |
| 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | -0.006328 |
| 7 1 3 1 | 14 3 1 3 | 113 57 | (-) 11201 | -0.003977 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | 0.005951 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | -0.007655 |
| 7 1 3 1 | 13 4 1 3 | 112 58 | (-) 11398 | -0.004532 |
| 7 1 3 1 | 9 7 1 3 | 108 61 | (+) 11988 | -0.003444 |
| 7 1 3 1 | 9 7 1 3 | 108 61 | (-) 11988 | 0.003975 |
| 7 1 3 1 | 10 7 1 3 | 109 61 | (-) 11989 | 0.003488 |
| 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.004156 |
| 1 1 5 1 | 4 2 2 2 | 145 29 | (-) 5689 | -0.003970 |
| 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.004156 |
| 1 1 5 1 | 19 2 2 2 | 160 29 | (-) 5704 | -0.003970 |
| 1 1 5 1 | 14 3 1 3 | 128 57 | (-) 11216 | -0.003977 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | 0.005951 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | -0.007655 |
| 1 1 5 1 | 13 4 1 3 | 127 58 | (-) 11413 | -0.004532 |
| 1 1 5 1 | 9 7 1 3 | 123 61 | (+) 12003 | -0.003444 |
| 1 1 5 1 | 9 7 1 3 | 123 61 | (-) 12003 | 0.003975 |
| 1 1 5 1 | 10 7 1 3 | 124 61 | (-) 12004 | 0.003488 |
| 2 1 6 1 | 7 2 1 3 | 175 56 | (+) 11065 | -0.004022 |
| 2 1 6 1 | 9 2 1 3 | 177 56 | (+) 11067 | -0.005048 |
| 2 1 6 1 | 1 3 1 3 | 169 57 | (-) 11257 | -0.003435 |
| 3 1 7 1 | 14 2 1 3 | 197 56 | (-) 11087 | 0.007435 |
| 5 2 1 2 | 28 4 2 1 | 56 85 | (-) 16688 | -0.003796 |
| 5 2 1 2 | 26 6 2 1 | 54 87 | (-) 17082 | 0.004084 |
| 5 2 1 2 | 23 9 2 1 | 51 90 | (-) 17673 | 0.003439 |
| 5 3 1 3 | 13 4 2 1 | 41 100 | (-) 19643 | -0.003796 |
| 5 3 1 3 | 11 6 2 1 | 39 102 | (-) 20037 | 0.004084 |
| 5 3 1 3 | 8 9 2 1 | 36 105 | (-) 20628 | 0.003439 |
| 1 5 5 5 | 3 2 1 2 | 117 141 | (-) 27837 | 0.003553 |
| 3 5 7 5 | 14 2 1 2 | 197 141 | (-) 27917 | -0.006860 |
| 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | 0.003874 |
| 6 6 2 6 | 6 1 1 1 | 90 168 | (-) 33156 | 0.004655 |
| 6 6 2 6 | 5 2 1 1 | 89 169 | (+) 33353 | -0.003710 |
| 6 6 2 6 | 4 3 1 1 | 88 170 | (-) 33550 | 0.003729 |
| 1 6 5 6 | 23 7 2 1 | 164 174 | (-) 34418 | -0.003719 |
| 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | -0.007984 |
| 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | 0.011859 |
| 2 6 6 6 | 2 2 1 1 | 170 169 | (-) 33434 | 0.003909 |
| 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | 0.003874 |
| 5 7 1 7 | 19 1 3 1 | 75 183 | (-) 36111 | 0.004655 |
| 5 7 1 7 | 18 2 3 1 | 74 184 | (+) 36308 | -0.003710 |
| 5 7 1 7 | 17 3 3 1 | 73 185 | (-) 36505 | 0.003729 |
| 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | -0.007984 |
| 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | 0.011859 |
| 1 7 5 7 | 14 2 2 1 | 155 184 | (-) 36389 | 0.003909 |
| 1 7 5 7 | 8 7 2 1 | 149 189 | (-) 37373 | -0.003719 |
| 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.008136 |
| 2 2 5 1 | 15 3 2 3 | 111 33 | (-) 43789 | 0.004115 |
| 1 2 6 1 | 1 1 1 3 | 112 31 | (-) 43498 | -0.004145 |
| 6 1 1 2 | 2 1 2 1 | 17 46 | (+) 45593 | -0.004056 |
| 6 1 1 2 | 2 1 2 1 | 17 46 | (-) 45593 | -0.003380 |
| 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | 0.009503 |
| 6 1 1 2 | 3 1 3 1 | 33 46 | (-) 45609 | 0.003730 |
| 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | -0.005130 |
| 6 1 1 2 | 1 2 3 1 | 31 47 | (-) 45753 | 0.004172 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.008146 |
| 1 1 6 2 | 1 1 1 1 | 112 46 | (-) 45688 | -0.005955 |
| 2 6 5 5 | 15 2 2 2 | 111 97 | (+) 53133 | 0.005352 |
| 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | -0.007427 |
| 2 6 5 5 | 15 3 2 2 | 111 98 | (-) 53279 | 0.004136 |
| 2 5 5 6 | 15 2 2 1 | 111 112 | (-) 55323 | -0.003699 |
| 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.008136 |
| 4 3 6 1 | 8 3 1 3 | 119 33 | (-) 65113 | 0.004115 |
| 1 3 7 1 | 1 1 1 3 | 120 31 | (-) 64822 | -0.004145 |
| 7 1 1 3 | 2 1 2 1 | 17 54 | (+) 68077 | -0.004056 |
| 7 1 1 3 | 2 1 2 1 | 17 54 | (-) 68077 | -0.003380 |
| 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | 0.009503 |
| 7 1 1 3 | 3 1 3 1 | 33 54 | (-) 68093 | 0.003730 |
| 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | -0.005130 |
| 7 1 1 3 | 1 2 3 1 | 31 55 | (-) 68237 | 0.004172 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.008146 |
| 1 1 7 3 | 1 1 1 1 | 120 54 | (-) 68180 | -0.005955 |
| 4 7 6 5 | 8 2 1 2 | 119 97 | (+) 74457 | 0.005352 |
| 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | -0.007427 |
| 4 7 6 5 | 8 3 1 2 | 119 98 | (-) 74603 | 0.004136 |
| 4 5 6 7 | 8 2 1 1 | 119 120 | (-) 77815 | -0.003699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.199290
Printed all double excitations greater than 0.003366
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.841118
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4356308551 11.8541185708
2 0.6568765703 17.8745207337
3 0.8387470373 22.8234678861
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.986894720330440
@@ 6 2 -198.765649005064148
@@ 6 3 -198.583778538123170
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.6184 %
Double Excitation Contribution : 13.3816 %
||T1||/||T2|| : 2.5442
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 | 46 | | 0.893880 |
| 5 2 | 2 1 | 47 | | 0.249798 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 3 13 1 3 | 117 43 | 8433 | 0.109780 |
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.273447 |
| 2 2 6 1 | 2 12 1 3 | 170 42 | 8288 | 0.089702 |
| 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | -0.075885 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.186138
Printed all double excitations greater than 0.073162
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9620 %
Double Excitation Contribution : 6.0380 %
||T1||/||T2|| : 3.9449
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 112 | | 0.955689 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 24 13 2 3 | 52 43 | 8368 | 0.062790 |
| 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | 0.109283 |
| 5 5 1 6 | 22 15 1 1 | 22 125 | 24574 | -0.055172 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | -0.049427 |
| 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | -0.057888 |
| 5 5 2 5 | 19 12 1 2 | 64 151 | 50872 | -0.050043 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.064130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.193868
Printed all double excitations greater than 0.049144
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4865 %
Double Excitation Contribution : 9.5135 %
||T1||/||T2|| : 3.0840
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 113 | | 0.919413 |
| 5 2 | 2 1 | 47 | | 0.202476 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 6 12 1 3 | 105 42 | 8223 | 0.091363 |
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | -0.169037 |
| 2 2 6 1 | 2 12 1 3 | 170 42 | 8288 | -0.097764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.190249
Printed all double excitations greater than 0.061688
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= 0.838747
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.435637 11.854292
2 0.656871 17.874357
3 0.838745 22.823424
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -198.583780153448799
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.6186 %
Double Excitation Contribution : 13.3814 %
||T1||/||T2|| : 2.5442
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 | 46 | | 0.893881 |
| 5 2 | 2 1 | 47 | | 0.249801 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 3 13 1 3 | 117 43 | 8433 | 0.109780 |
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.273445 |
| 2 2 6 1 | 2 12 1 3 | 170 42 | 8288 | 0.089701 |
| 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | -0.075885 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.186138
Printed all double excitations greater than 0.073161
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9621 %
Double Excitation Contribution : 6.0379 %
||T1||/||T2|| : 3.9449
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 112 | | 0.955689 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 24 13 2 3 | 52 43 | 8368 | 0.062790 |
| 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | 0.109283 |
| 5 5 1 6 | 22 15 1 1 | 22 125 | 24574 | -0.055172 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | -0.049427 |
| 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | -0.057888 |
| 5 5 2 5 | 19 12 1 2 | 64 151 | 50872 | -0.050043 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.064130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.193868
Printed all double excitations greater than 0.049144
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4864 %
Double Excitation Contribution : 9.5136 %
||T1||/||T2|| : 3.0840
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 113 | | 0.919413 |
| 5 2 | 2 1 | 47 | | 0.202475 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 6 12 1 3 | 105 42 | 8223 | 0.091363 |
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | -0.169038 |
| 2 2 6 1 | 2 12 1 3 | 170 42 | 8288 | -0.097764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.190249
Printed all double excitations greater than 0.061688
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= 0.656871
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.436153 11.868316
2 0.656670 17.868910
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= 0.656670
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.436153 11.868329
2 0.656670 17.868898
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.765855652128153
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.8332 %
Double Excitation Contribution : 13.1668 %
||T1||/||T2|| : 2.5681
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 | 46 | | 0.895085 |
| 5 2 | 2 1 | 47 | | 0.249773 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 3 13 1 3 | 117 43 | 8433 | 0.109076 |
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.270530 |
| 2 2 6 1 | 2 12 1 3 | 170 42 | 8288 | 0.088939 |
| 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | -0.075203 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.186369
Printed all double excitations greater than 0.072572
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0558 %
Double Excitation Contribution : 5.9442 %
||T1||/||T2|| : 3.9778
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 112 | | 0.956141 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 24 13 2 3 | 52 43 | 8368 | 0.062427 |
| 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | 0.108246 |
| 5 5 1 6 | 22 15 1 1 | 22 125 | 24574 | -0.054517 |
| 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | -0.057126 |
| 5 5 2 5 | 19 12 1 2 | 64 151 | 50872 | -0.049307 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.063408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.193965
Printed all double excitations greater than 0.048761
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.436153
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.436737 11.884230
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.436737
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.436736 11.884194
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -198.985789471738343
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.0627 %
Double Excitation Contribution : 12.9373 %
||T1||/||T2|| : 2.5941
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 | 46 | | 0.896368 |
| 5 2 | 2 1 | 47 | | 0.249754 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 3 13 1 3 | 117 43 | 8433 | 0.108292 |
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.267387 |
| 2 2 6 1 | 2 12 1 3 | 170 42 | 8288 | 0.088100 |
| 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | -0.074503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.186615
Printed all double excitations greater than 0.071937
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.834205
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4050087719 11.0208493001
2 0.6432948165 17.5049424114
3 0.8048240474 21.9003763751
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.017516803508130
@@ 6 2 -198.779230758917748
@@ 6 3 -198.617701527994569
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4082 %
Double Excitation Contribution (+/-): 0.2292 % / 2.3626 %
||T1||/||T2|| : 6.1305
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 | 46 | | 0.943037 |
| 5 2 | 2 1 | 47 | | 0.278009 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 3 13 1 3 | 117 43 | (-) 8433 | 0.050013 |
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.106842 |
| 6 5 2 6 | 3 15 1 1 | 87 125 | (-) 24639 | -0.035450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.197391
Printed all double excitations greater than 0.032198
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0185 %
Double Excitation Contribution (+/-): 0.5785 % / 1.4031 %
||T1||/||T2|| : 7.0332
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 112 | | 0.973120 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 24 13 2 3 | 52 43 | (-) 8368 | 0.031196 |
| 7 2 3 1 | 5 12 1 3 | 104 42 | (-) 8222 | 0.055059 |
| 6 1 1 1 | 14 8 1 3 | 14 62 | (+) 37828 | -0.045309 |
| 5 5 2 5 | 4 12 1 2 | 49 151 | (-) 50857 | 0.031229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.198009
Printed all double excitations greater than 0.028153
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.9004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 42.3171 %
Double Excitation Contribution (+/-): 3.0534 % / 54.6295 %
||T1||/||T2|| : 0.8565
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 113 | | 0.581981 |
| 5 2 | 1 1 | 46 | | 0.221281 |
| 5 2 | 2 1 | 47 | | 0.130639 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | -0.657885 |
| 2 2 6 1 | 2 12 1 3 | 170 42 | (-) 8288 | -0.203837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9376
Printed all single excitations greater than 0.130103
Printed all double excitations greater than 0.151899
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= 0.804824
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.405068 11.022471
2 0.643251 17.503743
3 0.805597 21.921410
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= 0.805597
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.405069 11.022477
2 0.643254 17.503845
3 0.805584 21.921059
Converged root to diff. 0.000013 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -198.616941444247175
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4153 %
Double Excitation Contribution (+/-): 0.2290 % / 2.3557 %
||T1||/||T2|| : 6.1392
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 | 46 | | 0.943090 |
| 5 2 | 2 1 | 47 | | 0.277954 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 3 13 1 3 | 117 43 | (-) 8433 | 0.049950 |
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.106618 |
| 6 5 2 6 | 3 15 1 1 | 87 125 | (-) 24639 | -0.035397 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.197398
Printed all double excitations greater than 0.032154
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0238 %
Double Excitation Contribution (+/-): 0.5769 % / 1.3993 %
||T1||/||T2|| : 7.0429
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 112 | | 0.973148 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 24 13 2 3 | 52 43 | (-) 8368 | 0.031170 |
| 7 2 3 1 | 5 12 1 3 | 104 42 | (-) 8222 | 0.054985 |
| 6 1 1 1 | 14 8 1 3 | 14 62 | (+) 37828 | -0.045238 |
| 5 5 2 5 | 4 12 1 2 | 49 151 | (-) 50857 | 0.031161 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.198014
Printed all double excitations greater than 0.028116
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.9211 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 43.4496 %
Double Excitation Contribution (+/-): 2.9961 % / 53.5543 %
||T1||/||T2|| : 0.8765
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 113 | | 0.592377 |
| 5 2 | 1 1 | 46 | | 0.217709 |
| 5 2 | 2 1 | 47 | | 0.133149 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | -0.651009 |
| 2 2 6 1 | 2 12 1 3 | 170 42 | (-) 8288 | -0.202192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9385
Printed all single excitations greater than 0.131833
Printed all double excitations greater than 0.150400
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= 0.643254
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.405397 11.031401
2 0.643046 17.498182
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= 0.643046
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.405396 11.031398
2 0.643045 17.498157
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.779480110678037
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4533 %
Double Excitation Contribution (+/-): 0.2278 % / 2.3189 %
||T1||/||T2|| : 6.1860
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 | 46 | | 0.943374 |
| 5 2 | 2 1 | 47 | | 0.277658 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 3 13 1 3 | 117 43 | (-) 8433 | 0.049638 |
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.105426 |
| 6 5 2 6 | 3 15 1 1 | 87 125 | (-) 24639 | -0.035062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.197437
Printed all double excitations greater than 0.031917
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0522 %
Double Excitation Contribution (+/-): 0.5683 % / 1.3795 %
||T1||/||T2|| : 7.0951
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 112 | | 0.973271 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 24 13 2 3 | 52 43 | (-) 8368 | 0.031010 |
| 7 2 3 1 | 5 12 1 3 | 104 42 | (-) 8222 | 0.054547 |
| 6 1 1 1 | 14 8 1 3 | 14 62 | (+) 37828 | -0.044839 |
| 5 5 2 5 | 4 12 1 2 | 49 151 | (-) 50857 | 0.030817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.198043
Printed all double excitations greater than 0.027912
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.405396
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.405849 11.043717
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.405849
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.405849 11.043722
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 -199.016676234952712
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5027 %
Double Excitation Contribution (+/-): 0.2264 % / 2.2709 %
||T1||/||T2|| : 6.2485
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 | 46 | | 0.943743 |
| 5 2 | 2 1 | 47 | | 0.277265 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 3 13 1 3 | 117 43 | (-) 8433 | 0.049205 |
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.103842 |
| 6 5 2 6 | 3 15 1 1 | 87 125 | (-) 24639 | -0.034664 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.197487
Printed all double excitations greater than 0.031606
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.841118
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4356308551 11.8541185708
2 0.6568765703 17.8745207337
3 0.8387470373 22.8234678861
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.986894720330440
@@ 7 2 -198.765649005064148
@@ 7 3 -198.583778538123170
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.6184 %
Double Excitation Contribution : 13.3816 %
||T1||/||T2|| : 2.5442
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 | 54 | | 0.893880 |
| 5 3 | 2 1 | 55 | | 0.249798 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 11 13 1 3 | 125 43 | 8441 | 0.109780 |
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.273447 |
| 2 3 6 1 | 10 12 1 3 | 178 42 | 8296 | 0.089702 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | -0.075885 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.186138
Printed all double excitations greater than 0.073162
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9620 %
Double Excitation Contribution : 6.0380 %
||T1||/||T2|| : 3.9449
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 120 | | 0.955689 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 13 3 3 | 60 43 | 8376 | 0.062790 |
| 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | 0.109283 |
| 5 5 1 7 | 14 18 2 1 | 42 136 | 26772 | -0.055172 |
| 7 5 1 5 | 4 23 2 2 | 19 162 | 67033 | -0.050043 |
| 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | -0.057888 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | -0.049427 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.064130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.193868
Printed all double excitations greater than 0.049144
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4865 %
Double Excitation Contribution : 9.5135 %
||T1||/||T2|| : 3.0840
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 121 | | 0.919413 |
| 5 3 | 2 1 | 55 | | 0.202476 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 14 12 1 3 | 113 42 | 8231 | 0.091363 |
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | -0.169037 |
| 2 3 6 1 | 10 12 1 3 | 178 42 | 8296 | -0.097764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.190249
Printed all double excitations greater than 0.061688
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= 0.838747
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.435637 11.854292
2 0.656871 17.874357
3 0.838745 22.823424
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -198.583780153448771
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.6186 %
Double Excitation Contribution : 13.3814 %
||T1||/||T2|| : 2.5442
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 | 54 | | 0.893881 |
| 5 3 | 2 1 | 55 | | 0.249801 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 11 13 1 3 | 125 43 | 8441 | 0.109780 |
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.273445 |
| 2 3 6 1 | 10 12 1 3 | 178 42 | 8296 | 0.089701 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | -0.075885 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.186138
Printed all double excitations greater than 0.073161
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9621 %
Double Excitation Contribution : 6.0379 %
||T1||/||T2|| : 3.9449
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 120 | | 0.955689 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 13 3 3 | 60 43 | 8376 | 0.062790 |
| 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | 0.109283 |
| 5 5 1 7 | 14 18 2 1 | 42 136 | 26772 | -0.055172 |
| 7 5 1 5 | 4 23 2 2 | 19 162 | 67033 | -0.050043 |
| 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | -0.057888 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | -0.049427 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.064130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.193868
Printed all double excitations greater than 0.049144
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4864 %
Double Excitation Contribution : 9.5136 %
||T1||/||T2|| : 3.0840
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 121 | | 0.919413 |
| 5 3 | 2 1 | 55 | | 0.202475 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 14 12 1 3 | 113 42 | 8231 | 0.091363 |
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | -0.169038 |
| 2 3 6 1 | 10 12 1 3 | 178 42 | 8296 | -0.097764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.190249
Printed all double excitations greater than 0.061688
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= 0.656871
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.436153 11.868316
2 0.656670 17.868910
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= 0.656670
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.436153 11.868329
2 0.656670 17.868898
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.765855652128124
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.8332 %
Double Excitation Contribution : 13.1668 %
||T1||/||T2|| : 2.5681
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 | 54 | | 0.895085 |
| 5 3 | 2 1 | 55 | | 0.249773 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 11 13 1 3 | 125 43 | 8441 | 0.109076 |
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.270530 |
| 2 3 6 1 | 10 12 1 3 | 178 42 | 8296 | 0.088939 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | -0.075203 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.186369
Printed all double excitations greater than 0.072572
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0558 %
Double Excitation Contribution : 5.9442 %
||T1||/||T2|| : 3.9778
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 120 | | 0.956141 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 13 3 3 | 60 43 | 8376 | 0.062427 |
| 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | 0.108246 |
| 5 5 1 7 | 14 18 2 1 | 42 136 | 26772 | -0.054517 |
| 7 5 1 5 | 4 23 2 2 | 19 162 | 67033 | -0.049307 |
| 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | -0.057126 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.063408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.193965
Printed all double excitations greater than 0.048761
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.436153
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.436737 11.884230
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.436737
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.436736 11.884194
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -198.985789471738343
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.0627 %
Double Excitation Contribution : 12.9373 %
||T1||/||T2|| : 2.5941
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 | 54 | | 0.896368 |
| 5 3 | 2 1 | 55 | | 0.249754 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 11 13 1 3 | 125 43 | 8441 | 0.108292 |
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.267387 |
| 2 3 6 1 | 10 12 1 3 | 178 42 | 8296 | 0.088100 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | -0.074503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.186615
Printed all double excitations greater than 0.071937
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.834205
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4050087719 11.0208493001
2 0.6432948165 17.5049424114
3 0.8048240474 21.9003763751
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.017516803508130
@@ 7 2 -198.779230758917720
@@ 7 3 -198.617701527994541
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4082 %
Double Excitation Contribution (+/-): 0.2292 % / 2.3626 %
||T1||/||T2|| : 6.1305
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 | 54 | | 0.943037 |
| 5 3 | 2 1 | 55 | | 0.278009 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 11 13 1 3 | 125 43 | (-) 8441 | 0.050013 |
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.106842 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | (-) 26837 | -0.035450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.197391
Printed all double excitations greater than 0.032198
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0185 %
Double Excitation Contribution (+/-): 0.5785 % / 1.4031 %
||T1||/||T2|| : 7.0332
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 120 | | 0.973120 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 13 3 3 | 60 43 | (-) 8376 | 0.031196 |
| 7 3 3 1 | 13 12 1 3 | 112 42 | (-) 8230 | 0.055059 |
| 1 1 7 1 | 11 18 1 3 | 130 72 | (+) 54004 | -0.045309 |
| 7 5 1 5 | 4 23 3 2 | 34 162 | (-) 67048 | 0.031229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.198009
Printed all double excitations greater than 0.028153
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.9004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 42.3171 %
Double Excitation Contribution (+/-): 3.0534 % / 54.6295 %
||T1||/||T2|| : 0.8565
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 121 | | 0.581981 |
| 5 3 | 1 1 | 54 | | 0.221281 |
| 5 3 | 2 1 | 55 | | 0.130639 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | -0.657885 |
| 2 3 6 1 | 10 12 1 3 | 178 42 | (-) 8296 | -0.203837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9376
Printed all single excitations greater than 0.130103
Printed all double excitations greater than 0.151899
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= 0.804824
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.405068 11.022471
2 0.643251 17.503743
3 0.805597 21.921410
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= 0.805597
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.405069 11.022477
2 0.643254 17.503845
3 0.805584 21.921059
Converged root to diff. 0.000013 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -198.616941444247146
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4153 %
Double Excitation Contribution (+/-): 0.2290 % / 2.3557 %
||T1||/||T2|| : 6.1392
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 | 54 | | 0.943090 |
| 5 3 | 2 1 | 55 | | 0.277954 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 11 13 1 3 | 125 43 | (-) 8441 | 0.049950 |
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.106618 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | (-) 26837 | -0.035397 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.197398
Printed all double excitations greater than 0.032154
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0238 %
Double Excitation Contribution (+/-): 0.5769 % / 1.3993 %
||T1||/||T2|| : 7.0429
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 120 | | 0.973148 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 13 3 3 | 60 43 | (-) 8376 | 0.031170 |
| 7 3 3 1 | 13 12 1 3 | 112 42 | (-) 8230 | 0.054985 |
| 1 1 7 1 | 11 18 1 3 | 130 72 | (+) 54004 | -0.045238 |
| 7 5 1 5 | 4 23 3 2 | 34 162 | (-) 67048 | 0.031161 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.198014
Printed all double excitations greater than 0.028116
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.9211 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 43.4496 %
Double Excitation Contribution (+/-): 2.9961 % / 53.5543 %
||T1||/||T2|| : 0.8765
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 121 | | 0.592377 |
| 5 3 | 1 1 | 54 | | 0.217709 |
| 5 3 | 2 1 | 55 | | 0.133149 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | -0.651009 |
| 2 3 6 1 | 10 12 1 3 | 178 42 | (-) 8296 | -0.202192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9385
Printed all single excitations greater than 0.131833
Printed all double excitations greater than 0.150400
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= 0.643254
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.405397 11.031401
2 0.643046 17.498182
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= 0.643046
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.405396 11.031398
2 0.643045 17.498157
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.779480110677980
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4533 %
Double Excitation Contribution (+/-): 0.2278 % / 2.3189 %
||T1||/||T2|| : 6.1860
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 | 54 | | 0.943374 |
| 5 3 | 2 1 | 55 | | 0.277658 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 11 13 1 3 | 125 43 | (-) 8441 | 0.049638 |
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.105426 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | (-) 26837 | -0.035062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.197437
Printed all double excitations greater than 0.031917
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0522 %
Double Excitation Contribution (+/-): 0.5683 % / 1.3795 %
||T1||/||T2|| : 7.0951
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 120 | | 0.973271 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 13 3 3 | 60 43 | (-) 8376 | 0.031010 |
| 7 3 3 1 | 13 12 1 3 | 112 42 | (-) 8230 | 0.054547 |
| 1 1 7 1 | 11 18 1 3 | 130 72 | (+) 54004 | -0.044839 |
| 7 5 1 5 | 4 23 3 2 | 34 162 | (-) 67048 | 0.030817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.198043
Printed all double excitations greater than 0.027912
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.405396
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.405849 11.043717
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.405849
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.405849 11.043722
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 -199.016676234952712
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5027 %
Double Excitation Contribution (+/-): 0.2264 % / 2.2709 %
||T1||/||T2|| : 6.2485
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 | 54 | | 0.943743 |
| 5 3 | 2 1 | 55 | | 0.277265 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 11 13 1 3 | 125 43 | (-) 8441 | 0.049205 |
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.103842 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | (-) 26837 | -0.034664 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.197487
Printed all double excitations greater than 0.031606
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 82232
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.804774
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6405591059 17.4304999388
2 0.7621199417 20.7383385486
3 0.7656891328 20.8354611772
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.781966469529351
@@ 8 2 -198.660405633658343
@@ 8 3 -198.656836442622335
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.4305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7963 %
Double Excitation Contribution : 99.2037 %
||T1||/||T2|| : 0.0896
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.060875 |
| 3 6 | 1 1 | 71 | | -0.060875 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.656912 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | -0.656912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9330
Printed all single excitations greater than 0.017847
Printed all double excitations greater than 0.199202
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.7383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1984 %
Double Excitation Contribution : 5.8016 %
||T1||/||T2|| : 4.0295
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.682260 |
| 3 6 | 1 1 | 71 | | 0.682260 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | 0.078887 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | 0.078887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.194112
Printed all double excitations greater than 0.048173
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0356 %
Double Excitation Contribution : 5.9644 %
||T1||/||T2|| : 3.9707
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | -0.681293 |
| 3 6 | 1 1 | 71 | | 0.681293 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | 0.078904 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | -0.078904 |
| 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.055920 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | -0.055920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.193944
Printed all double excitations greater than 0.048844
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= 0.765689
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.641484 17.455678
2 0.762083 20.737326
3 0.765656 20.834565
Converged root to diff. 0.000033 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -198.656869366628143
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.4557 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8108 %
Double Excitation Contribution : 99.1892 %
||T1||/||T2|| : 0.0904
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.061462 |
| 3 6 | 1 1 | 71 | | -0.061462 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.656826 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | -0.656826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9330
Printed all single excitations greater than 0.018009
Printed all double excitations greater than 0.199188
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.7373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2217 %
Double Excitation Contribution : 5.7783 %
||T1||/||T2|| : 4.0381
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 | 86 | | 0.682347 |
| 3 6 | 1 1 | 71 | | 0.682347 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | 0.078739 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | 0.078739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.194136
Printed all double excitations greater than 0.048076
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0434 %
Double Excitation Contribution : 5.9566 %
||T1||/||T2|| : 3.9734
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | -0.681323 |
| 3 6 | 1 1 | 71 | | 0.681323 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | 0.078750 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | -0.078750 |
| 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.056306 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | -0.056306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.193952
Printed all double excitations greater than 0.048812
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= 0.762083
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.641569 17.457978
2 0.762076 20.737132
Converged root to diff. 0.000007 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.660449990500780
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.4580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8108 %
Double Excitation Contribution : 99.1892 %
||T1||/||T2|| : 0.0904
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.061462 |
| 3 6 | 1 1 | 71 | | -0.061462 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.656826 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | -0.656826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9330
Printed all single excitations greater than 0.018009
Printed all double excitations greater than 0.199188
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.7371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2217 %
Double Excitation Contribution : 5.7783 %
||T1||/||T2|| : 4.0381
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 | 86 | | 0.682347 |
| 3 6 | 1 1 | 71 | | 0.682347 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | 0.078739 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | 0.078739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.194136
Printed all double excitations greater than 0.048076
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.641569
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.644336 17.533285
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.644336
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.644274 17.531597
Converged root to diff. 0.000062 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -198.778251207993833
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.5316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8571 %
Double Excitation Contribution : 99.1429 %
||T1||/||T2|| : 0.0930
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.063295 |
| 3 6 | 1 1 | 71 | | -0.063295 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.656531 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | -0.656531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9328
Printed all single excitations greater than 0.018516
Printed all double excitations greater than 0.199141
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 164364
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.807180
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6442598415 17.5312020794
2 0.7498580947 20.4046767168
3 0.7640341537 20.7904269049
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.778265733843227
@@ 8 2 -198.672667480730610
@@ 8 3 -198.658491421725756
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.5312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.0576 %
Double Excitation Contribution (+/-): 0.2012 % / 95.7412 %
||T1||/||T2|| : 0.2057
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | -0.138996 |
| 3 6 | 1 1 | 71 | | -0.138996 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.645482 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | -0.645482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9338
Printed all single excitations greater than 0.040287
Printed all double excitations greater than 0.195900
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.4047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9576 %
Double Excitation Contribution (+/-): 0.5211 % / 1.5214 %
||T1||/||T2|| : 6.9254
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.692530 |
| 3 6 | 1 1 | 71 | | 0.692530 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | 0.039850 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.039850 |
| 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | -0.032101 |
| 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.033119 |
| 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.032101 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | -0.033119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.197947
Printed all double excitations greater than 0.028583
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8604 %
Double Excitation Contribution (+/-): 0.5885 % / 1.5511 %
||T1||/||T2|| : 6.7630
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | -0.694967 |
| 3 6 | 1 1 | 71 | | 0.694967 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | 0.040266 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | -0.040266 |
| 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | -0.032385 |
| 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | 0.032385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.197849
Printed all double excitations greater than 0.029255
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= 0.764034
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.645271 17.558709
2 0.749816 20.403526
3 0.764008 20.789708
Converged root to diff. 0.000026 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -198.658517850701401
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.5587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.1471 %
Double Excitation Contribution (+/-): 0.2014 % / 95.6515 %
||T1||/||T2|| : 0.2080
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | -0.140594 |
| 3 6 | 1 1 | 71 | | -0.140594 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.645138 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | -0.645138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9338
Printed all single excitations greater than 0.040729
Printed all double excitations greater than 0.195809
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.4035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9593 %
Double Excitation Contribution (+/-): 0.5191 % / 1.5216 %
||T1||/||T2|| : 6.9284
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.692540 |
| 3 6 | 1 1 | 71 | | 0.692540 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | 0.039775 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.039775 |
| 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | -0.032028 |
| 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.033429 |
| 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.032028 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | -0.033429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.197949
Printed all double excitations greater than 0.028571
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8753 %
Double Excitation Contribution (+/-): 0.5852 % / 1.5395 %
||T1||/||T2|| : 6.7872
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | -0.695022 |
| 3 6 | 1 1 | 71 | | 0.695022 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | 0.040184 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | -0.040184 |
| 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | -0.032318 |
| 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | 0.032318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.197864
Printed all double excitations greater than 0.029153
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= 0.749816
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.645601 17.567704
2 0.749806 20.403263
Converged root to diff. 0.000010 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.672719437442737
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.5677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.1771 %
Double Excitation Contribution (+/-): 0.2015 % / 95.6214 %
||T1||/||T2|| : 0.2088
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | -0.141125 |
| 3 6 | 1 1 | 71 | | -0.141125 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.645025 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | -0.645025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9338
Printed all single excitations greater than 0.040876
Printed all double excitations greater than 0.195778
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.4033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9597 %
Double Excitation Contribution (+/-): 0.5185 % / 1.5217 %
||T1||/||T2|| : 6.9292
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.692543 |
| 3 6 | 1 1 | 71 | | 0.692543 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | 0.039753 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.039753 |
| 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | -0.032008 |
| 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.033528 |
| 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.032008 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | -0.033528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.197949
Printed all double excitations greater than 0.028568
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.645601
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.647966 17.632046
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.647966
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.647916 17.630687
Converged root to diff. 0.000050 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -198.774609744242525
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.3999 %
Double Excitation Contribution (+/-): 0.2017 % / 95.3984 %
||T1||/||T2|| : 0.2145
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | -0.145006 |
| 3 6 | 1 1 | 71 | | -0.145006 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.644146 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | -0.644146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9338
Printed all single excitations greater than 0.041952
Printed all double excitations greater than 0.195551
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -198.7711611627
Total MP2 energy: -199.4017934980
Total CC2 energy: -199.4078474600
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.8833626 | 24.03752 | 193875.686 | 96.01 |
| ^1Ag | 2 | 0.9142646 | 24.87841 | 200657.889 | 94.30 |
| ^1Ag | 3 | 0.9207011 | 25.05355 | 202070.539 | 95.89 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8323316 | 22.64889 | 182675.668 | 98.94 |
| ^3Ag | 2 | 0.8660202 | 23.56561 | 190069.469 | 98.66 |
| ^3Ag | 3 | 0.9004888 | 24.50355 | 197634.456 | 98.80 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.2653295 | 7.21998 | 58233.104 | 96.51 |
| ^1B3u | 2 | 0.7283678 | 19.81990 | 159858.257 | 94.98 |
| ^1B3u | 3 | 0.8422589 | 22.91903 | 184854.451 | 93.65 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.2131070 | 5.79894 | 46771.571 | 98.95 |
| ^3B3u | 2 | 0.7141937 | 19.43420 | 156747.402 | 98.27 |
| ^3B3u | 3 | 0.8239236 | 22.42010 | 180830.319 | 97.50 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.2653295 | 7.21998 | 58233.104 | 96.51 |
| ^1B2u | 2 | 0.7283678 | 19.81990 | 159858.257 | 94.98 |
| ^1B2u | 3 | 0.8422589 | 22.91903 | 184854.451 | 93.65 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.2131070 | 5.79894 | 46771.571 | 98.95 |
| ^3B2u | 2 | 0.7141937 | 19.43420 | 156747.402 | 98.27 |
| ^3B2u | 3 | 0.8239236 | 22.42010 | 180830.319 | 97.50 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.8833627 | 24.03752 | 193875.698 | 95.64 |
| ^1B1g | 2 | 0.8835236 | 24.04190 | 193911.022 | 95.88 |
| ^1B1g | 3 | 0.9424713 | 25.64595 | 206848.544 | 93.46 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.8660205 | 23.56562 | 190069.520 | 98.66 |
| ^3B1g | 2 | 0.8840034 | 24.05496 | 194016.325 | 98.40 |
| ^3B1g | 3 | 0.9370119 | 25.49739 | 205650.350 | 97.23 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.6345487 | 17.26695 | 139267.352 | 96.56 |
| ^1B1u | 2 | 0.7517348 | 20.45575 | 164986.725 | 95.45 |
| ^1B1u | 3 | 0.8225804 | 22.38355 | 180535.530 | 94.82 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.4237743 | 11.53149 | 93007.709 | 99.46 |
| ^3B1u | 2 | 0.7178275 | 19.53308 | 157544.930 | 98.56 |
| ^3B1u | 3 | 0.7390247 | 20.10988 | 162197.169 | 98.38 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.4576737 | 12.45393 | 100447.762 | 95.16 |
| ^1B2g | 2 | 0.6456722 | 17.56963 | 141708.657 | 95.26 |
| ^1B2g | 3 | 0.8313558 | 22.62234 | 182461.513 | 95.45 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.4160985 | 11.32262 | 91323.069 | 98.73 |
| ^3B2g | 2 | 0.6331331 | 17.22843 | 138956.644 | 98.31 |
| ^3B2g | 3 | 0.8273903 | 22.51444 | 181591.184 | 98.36 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.4576737 | 12.45393 | 100447.762 | 95.16 |
| ^1B3g | 2 | 0.6456722 | 17.56963 | 141708.657 | 95.26 |
| ^1B3g | 3 | 0.8313558 | 22.62234 | 182461.513 | 95.45 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.4160985 | 11.32262 | 91323.069 | 98.73 |
| ^3B3g | 2 | 0.6331331 | 17.22843 | 138956.644 | 98.31 |
| ^3B3g | 3 | 0.8273903 | 22.51444 | 181591.184 | 98.36 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.7517361 | 20.45578 | 164987.011 | 95.45 |
| ^1Au | 2 | 0.7537852 | 20.51154 | 165436.736 | 95.60 |
| ^1Au | 3 | 1.0738314 | 29.22044 | 235678.756 | 93.71 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.7390271 | 20.10995 | 162197.689 | 98.38 |
| ^3Au | 2 | 0.7541075 | 20.52031 | 165507.472 | 98.25 |
| ^3Au | 3 | 1.0665141 | 29.02132 | 234072.787 | 97.48 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.5244848268
2 ^1Ag -198.4935828364
3 ^1Ag -198.4871463316
1 ^3Ag -198.5755158664
2 ^3Ag -198.5418272297
3 ^3Ag -198.5073586129
1 ^1B3u -199.1425179115
2 ^1B3u -198.6794796417
3 ^1B3u -198.5655885982
1 ^3B3u -199.1947405024
2 ^3B3u -198.6936537381
3 ^3B3u -198.5839238960
1 ^1B2u -199.1425179115
2 ^1B2u -198.6794796417
3 ^1B2u -198.5655885982
1 ^3B2u -199.1947405024
2 ^3B2u -198.6936537381
3 ^3B2u -198.5839238960
1 ^1B1g -198.5244847752
2 ^1B1g -198.5243238263
3 ^1B1g -198.4653761366
1 ^3B1g -198.5418269977
2 ^3B1g -198.5238440295
3 ^3B1g -198.4708355133
1 ^1B1u -198.7732987105
2 ^1B1u -198.6561126213
3 ^1B1u -198.5852670541
1 ^3B1u -198.9840731549
2 ^3B1u -198.6900199337
3 ^3B1u -198.6688227745
1 ^1B2g -198.9501737783
2 ^1B2g -198.7621753046
3 ^1B2g -198.5764916263
1 ^3B2g -198.9917489390
2 ^3B2g -198.7747143998
3 ^3B2g -198.5804571376
1 ^1B3g -198.9501737783
2 ^1B3g -198.7621753046
3 ^1B3g -198.5764916263
1 ^3B3g -198.9917489390
2 ^3B3g -198.7747143998
3 ^3B3g -198.5804571376
1 ^1Au -198.6561113193
2 ^1Au -198.6540622222
3 ^1Au -198.3340160273
1 ^3Au -198.6688204039
2 ^3Au -198.6537399234
3 ^3Au -198.3413333592
Total SCF energy: -198.7711611627
Total RSTAR energy: -199.4078474600
Total CCSD energy: -199.4034717849
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.7248304 | 19.72364 | 159081.888 | 1.22 |
| ^1Ag | 2 | 0.7338912 | 19.97020 | 161070.500 | 2.69 |
| ^1Ag | 3 | 0.8920978 | 24.27522 | 195792.831 | 96.18 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8334094 | 22.67822 | 182912.228 | 99.01 |
| ^3Ag | 2 | 0.8712415 | 23.70769 | 191215.395 | 98.86 |
| ^3Ag | 3 | 0.8997792 | 24.48424 | 197478.698 | 98.81 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.2634959 | 7.17009 | 57830.666 | 95.56 |
| ^1B3u | 2 | 0.7410222 | 20.16424 | 162635.582 | 95.28 |
| ^1B3u | 3 | 0.8579673 | 23.34648 | 188302.064 | 93.20 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.2100107 | 5.71468 | 46092.019 | 98.82 |
| ^3B3u | 2 | 0.7239303 | 19.69915 | 158884.332 | 98.51 |
| ^3B3u | 3 | 0.8389358 | 22.82861 | 184125.130 | 97.62 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.2634959 | 7.17009 | 57830.666 | 95.56 |
| ^1B2u | 2 | 0.7410222 | 20.16424 | 162635.582 | 95.28 |
| ^1B2u | 3 | 0.8579673 | 23.34648 | 188302.064 | 93.20 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.2100107 | 5.71468 | 46092.019 | 98.82 |
| ^3B2u | 2 | 0.7239303 | 19.69915 | 158884.332 | 98.51 |
| ^3B2u | 3 | 0.8389358 | 22.82861 | 184125.130 | 97.62 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.7248305 | 19.72364 | 159081.905 | 0.69 |
| ^1B1g | 2 | 0.8918460 | 24.26836 | 195737.569 | 96.30 |
| ^1B1g | 3 | 0.8920979 | 24.27522 | 195792.867 | 95.63 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.7056106 | 19.20064 | 154863.621 | 2.32 |
| ^3B1g | 2 | 0.8712415 | 23.70769 | 191215.398 | 98.86 |
| ^3B1g | 3 | 0.8922092 | 24.27825 | 195817.289 | 98.64 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.6345449 | 17.26684 | 139266.504 | 95.86 |
| ^1B1u | 2 | 0.7621357 | 20.73877 | 167269.456 | 95.75 |
| ^1B1u | 3 | 0.8404877 | 22.87083 | 184465.722 | 95.10 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.4116704 | 11.20212 | 90351.215 | 99.38 |
| ^3B1u | 2 | 0.7229404 | 19.67221 | 158667.080 | 98.43 |
| ^3B1u | 3 | 0.7462031 | 20.30522 | 163772.652 | 97.93 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.4459531 | 12.13500 | 97875.381 | 91.58 |
| ^1B2g | 2 | 0.6574958 | 17.89137 | 144303.640 | 95.53 |
| ^1B2g | 3 | 0.8411178 | 22.88798 | 184604.015 | 95.44 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.4105116 | 11.17059 | 90096.877 | 98.31 |
| ^3B2g | 2 | 0.6430611 | 17.49858 | 141135.594 | 98.56 |
| ^3B2g | 3 | 0.8342047 | 22.69986 | 183086.765 | 98.32 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.4459531 | 12.13500 | 97875.381 | 91.58 |
| ^1B3g | 2 | 0.6574958 | 17.89137 | 144303.640 | 95.53 |
| ^1B3g | 3 | 0.8411178 | 22.88798 | 184604.015 | 95.44 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.4105116 | 11.17059 | 90096.877 | 98.31 |
| ^3B3g | 2 | 0.6430611 | 17.49858 | 141135.594 | 98.56 |
| ^3B3g | 3 | 0.8342047 | 22.69986 | 183086.765 | 98.32 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.7616042 | 20.72431 | 167152.809 | 90.45 |
| ^1Au | 2 | 0.7621360 | 20.73878 | 167269.527 | 95.75 |
| ^1Au | 3 | 0.8047744 | 21.89902 | 176627.559 | 7.90 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.7462036 | 20.30523 | 163772.763 | 97.93 |
| ^3Au | 2 | 0.7642653 | 20.79672 | 167736.853 | 98.53 |
| ^3Au | 3 | 0.8071800 | 21.96448 | 177155.523 | 13.50 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.6786413620
2 ^1Ag -198.6695805816
3 ^1Ag -198.5113740007
1 ^3Ag -198.5700623445
2 ^3Ag -198.5322303309
3 ^3Ag -198.5036926223
1 ^1B3u -199.1399758792
2 ^1B3u -198.6624495417
3 ^1B3u -198.5455044438
1 ^3B3u -199.1934610903
2 ^3B3u -198.6795414967
3 ^3B3u -198.5645359574
1 ^1B2u -199.1399758792
2 ^1B2u -198.6624495417
3 ^1B2u -198.5455044438
1 ^3B2u -199.1934610903
2 ^3B2u -198.6795414967
3 ^3B2u -198.5645359574
1 ^1B1g -198.6786412869
2 ^1B1g -198.5116257915
3 ^1B1g -198.5113738366
1 ^3B1g -198.6978612006
2 ^3B1g -198.5322303190
3 ^3B1g -198.5112625609
1 ^1B1u -198.7689268964
2 ^1B1u -198.6413360582
3 ^1B1u -198.5629841054
1 ^3B1u -198.9918013540
2 ^3B1u -198.6805313690
3 ^3B1u -198.6572686702
1 ^1B2g -198.9575187332
2 ^1B2g -198.7459760186
3 ^1B2g -198.5623539972
1 ^3B2g -198.9929602041
2 ^3B2g -198.7604106972
3 ^3B2g -198.5692670959
1 ^1B3g -198.9575187332
2 ^1B3g -198.7459760186
3 ^1B3g -198.5623539972
1 ^3B3g -198.9929602041
2 ^3B3g -198.7604106972
3 ^3B3g -198.5692670959
1 ^1Au -198.6418675401
2 ^1Au -198.6413357363
3 ^1Au -198.5986974052
1 ^3Au -198.6572681656
2 ^3Au -198.6392064423
3 ^3Au -198.5962918242
Total SCF energy: -198.7711611627
Total RSTAR energy: -199.4034717849
Total CC3 energy: -199.4225255754
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.5522251 | 15.02681 | 121199.408 | 0.32 |
| ^1Ag | 2 | 0.5691127 | 15.48635 | 124905.810 | 1.00 |
| ^1Ag | 3 | 0.8918515 | 24.26851 | 195738.785 | 95.08 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8349073 | 22.71898 | 183240.978 | 98.71 |
| ^3Ag | 2 | 0.8720822 | 23.73056 | 191399.915 | 98.51 |
| ^3Ag | 3 | 0.8970465 | 24.40988 | 196878.958 | 98.43 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.2618333 | 7.12485 | 57465.769 | 94.43 |
| ^1B3u | 2 | 0.7387456 | 20.10229 | 162135.911 | 93.42 |
| ^1B3u | 3 | 0.8517423 | 23.17709 | 186935.824 | 89.34 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.2095963 | 5.70341 | 46001.072 | 98.55 |
| ^3B3u | 2 | 0.7222370 | 19.65307 | 158512.697 | 97.90 |
| ^3B3u | 3 | 0.8333940 | 22.67780 | 182908.835 | 96.20 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.2618333 | 7.12485 | 57465.769 | 94.43 |
| ^1B2u | 2 | 0.7387456 | 20.10229 | 162135.911 | 93.42 |
| ^1B2u | 3 | 0.8517423 | 23.17709 | 186935.824 | 89.34 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.2095963 | 5.70341 | 46001.072 | 98.55 |
| ^3B2u | 2 | 0.7222370 | 19.65307 | 158512.697 | 97.90 |
| ^3B2u | 3 | 0.8333940 | 22.67780 | 182908.835 | 96.20 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.5522250 | 15.02681 | 121199.384 | 0.18 |
| ^1B1g | 2 | 0.8918507 | 24.26849 | 195738.595 | 94.45 |
| ^1B1g | 3 | 0.8924421 | 24.28459 | 195868.404 | 95.19 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.5266816 | 14.33174 | 115593.254 | 0.62 |
| ^3B1g | 2 | 0.8720822 | 23.73057 | 191399.928 | 98.51 |
| ^3B1g | 3 | 0.8920330 | 24.27345 | 195778.613 | 98.11 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.6301026 | 17.14596 | 138291.538 | 94.90 |
| ^1B1u | 2 | 0.7620801 | 20.73726 | 167257.258 | 94.22 |
| ^1B1u | 3 | 0.8358397 | 22.74436 | 183445.616 | 92.71 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.4139951 | 11.26538 | 90861.419 | 99.29 |
| ^3B1u | 2 | 0.6479146 | 17.63065 | 142200.822 | 4.39 |
| ^3B1u | 3 | 0.6510107 | 17.71490 | 142880.335 | 7.44 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.4367361 | 11.88419 | 95852.494 | 87.06 |
| ^1B2g | 2 | 0.6566699 | 17.86890 | 144122.388 | 94.06 |
| ^1B2g | 3 | 0.8387454 | 22.82342 | 184083.341 | 90.49 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.4058493 | 11.04372 | 89073.634 | 97.50 |
| ^3B2g | 2 | 0.6430455 | 17.49816 | 141132.165 | 98.05 |
| ^3B2g | 3 | 0.8055841 | 21.92106 | 176805.279 | 43.45 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.4367361 | 11.88419 | 95852.494 | 87.06 |
| ^1B3g | 2 | 0.6566699 | 17.86890 | 144122.388 | 94.06 |
| ^1B3g | 3 | 0.8387454 | 22.82342 | 184083.341 | 90.49 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.4058493 | 11.04372 | 89073.634 | 97.50 |
| ^3B3g | 2 | 0.6430455 | 17.49816 | 141132.165 | 98.05 |
| ^3B3g | 3 | 0.8055841 | 21.92106 | 176805.279 | 43.45 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.6442744 | 17.53160 | 141401.878 | 0.86 |
| ^1Au | 2 | 0.7620756 | 20.73713 | 167256.257 | 94.22 |
| ^1Au | 3 | 0.7656562 | 20.83457 | 168042.113 | 94.04 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.6479158 | 17.63069 | 142201.087 | 4.40 |
| ^3Au | 2 | 0.7498061 | 20.40326 | 164563.424 | 97.96 |
| ^3Au | 3 | 0.7640077 | 20.78971 | 167680.312 | 97.88 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.8703004355
2 ^1Ag -198.8534128255
3 ^1Ag -198.5306740393
1 ^3Ag -198.5876182392
2 ^3Ag -198.5504433861
3 ^3Ag -198.5254790325
1 ^1B3u -199.1606922619
2 ^1B3u -198.6837800027
3 ^1B3u -198.5707832848
1 ^3B3u -199.2129292682
2 ^3B3u -198.7002885782
3 ^3B3u -198.5891315941
1 ^1B2u -199.1606922619
2 ^1B2u -198.6837800027
3 ^1B2u -198.5707832848
1 ^3B2u -199.2129292682
2 ^3B2u -198.7002885782
3 ^3B2u -198.5891315941
1 ^1B1g -198.8703005462
2 ^1B1g -198.5306749086
3 ^1B1g -198.5300834516
1 ^3B1g -198.8958439544
2 ^3B1g -198.5504433302
3 ^3B1g -198.5304925709
1 ^1B1u -198.7924229619
2 ^1B1u -198.6604454290
3 ^1B1u -198.5866858408
1 ^3B1u -199.0085304839
2 ^3B1u -198.7746109514
3 ^3B1u -198.7715148621
1 ^1B2g -198.9857894717
2 ^1B2g -198.7658556521
3 ^1B2g -198.5837801534
1 ^3B2g -199.0166762350
2 ^3B2g -198.7794801107
3 ^3B2g -198.6169414442
1 ^1B3g -198.9857894717
2 ^1B3g -198.7658556521
3 ^1B3g -198.5837801534
1 ^3B3g -199.0166762350
2 ^3B3g -198.7794801107
3 ^3B3g -198.6169414442
1 ^1Au -198.7782512080
2 ^1Au -198.6604499905
3 ^1Au -198.6568693666
1 ^3Au -198.7746097442
2 ^3Au -198.6727194374
3 ^3Au -198.6585178507
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 151176.388 37908.004
Date and time (Linux) : Thu Jan 23 06:33:52 2020
Host name : nazare014.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 41 hours 59 minutes 40 seconds
Total wall time used in DALTON: 10 hours 31 minutes 49 seconds
Date and time (Linux) : Thu Jan 23 06:33:52 2020
Host name : nazare014.cluster
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