loos/BSE-PES
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
1f055f22a6
BSE-PES/Data/diatomics/F2/QZ/f2_f2-13.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

16371 lines
662 KiB
Plaintext
Raw Blame History

This file contains ambiguous Unicode characters

This file contains Unicode characters that might be confused with other characters. If you think that this is intentional, you can safely ignore this warning. Use the Escape button to reveal them.

************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Jan 22 20:00:03 2020
Host name : nazare066.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/F2/QZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=9.0 Atoms=2
F 0.0000000 0.0000000000 0.000
F 0.00000000 0.0000000000 1.300
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: N2/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: D(oo,h)
Symmetry Independent Centres
----------------------------
9 : 0.00000000 0.00000000 0.65000000 Isotope 1
The following elements were found: X Y Z
SYMGRP: Point group information
-------------------------------
@ Full point group is: D(oo,h)
@ Represented as: D2h
@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
Reflection in the xy-plane
* Group multiplication table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
E | E C2z C2y C2x i Oxy Oxz Oyz
C2z | C2z E C2x C2y Oxy i Oyz Oxz
C2y | C2y C2x E C2z Oxz Oyz i Oxy
C2x | C2x C2y C2z E Oyz Oxz Oxy i
i | i Oxy Oxz Oyz E C2z C2y C2x
Oxy | Oxy i Oyz Oxz C2z E C2x C2y
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
Oyz | Oyz Oxz Oxy i C2x C2y C2z E
* Character table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
Ag | 1 1 1 1 1 1 1 1
B3u | 1 -1 -1 1 -1 1 1 -1
B2u | 1 -1 1 -1 -1 1 -1 1
B1g | 1 1 -1 -1 1 1 -1 -1
B1u | 1 1 -1 -1 -1 -1 1 1
B2g | 1 -1 1 -1 1 -1 1 -1
B3g | 1 -1 -1 1 1 -1 -1 1
Au | 1 1 1 1 -1 -1 -1 -1
* Direct product table
| Ag B3u B2u B1g B1u B2g B3g Au
-----+----------------------------------------
Ag | Ag B3u B2u B1g B1u B2g B3g Au
B3u | B3u Ag B1g B2u B2g B1u Au B3g
B2u | B2u B1g Ag B3u B3g Au B1u B2g
B1g | B1g B2u B3u Ag Au B3g B2g B1u
B1u | B1u B2g B3g Au Ag B3u B2u B1g
B2g | B2g B1u Au B3g B3u Ag B1g B2u
B3g | B3g Au B1u B2g B2u B1g Ag B3u
Au | Au B3g B2g B1u B1g B2u B3u Ag
Isotopic Masses
---------------
F _1 18.998403
F _2 18.998403
Total mass: 37.996806 amu
Natural abundance: 100.000 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 1
Total number of atoms: 2
Basis set used is "cc-pVQZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
F 2 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
----------------------------------------------------------------------
total: 2 18.0000 166 140
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.6500000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.6500000000
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
Symmetry Ag ( 1)
1 F z [ 3 - 6 ]/2
Symmetry B3u ( 2)
2 F x [ 1 + 4 ]/2
Symmetry B2u ( 3)
3 F y [ 2 + 5 ]/2
Symmetry B1u ( 5)
4 F z [ 3 + 6 ]/2
Symmetry B2g ( 6)
5 F x [ 1 - 4 ]/2
Symmetry B3g ( 7)
6 F y [ 2 - 5 ]/2
Interatomic separations (in Angstrom):
--------------------------------------
F _1 F _2
------ ------
F _1: 0.000000
F _2: 0.687930 0.000000
Max interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F _2 F _1 0.687930
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 4.495480 0.000000 1.000000 0.000000
IC 4.495480 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 112419.36 MHz ( 3.749906 cm-1)
@ Nuclear repulsion energy : 62.307692307692 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
-26.540400 -2.292514 -0.595222
Huckel EHT eigenvalues for symmetry : 2
-0.986717
Huckel EHT eigenvalues for symmetry : 3
-0.986717
Huckel EHT eigenvalues for symmetry : 5
-26.470129 -1.243635 -0.228500
Huckel EHT eigenvalues for symmetry : 6
-0.473283
Huckel EHT eigenvalues for symmetry : 7
-0.473283
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 20:00:03 2020
Host name : nazare066.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 18
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 140 | 30 16 16 8 30 16 16 8
@ Number of basis functions 140 | 30 16 16 8 30 16 16 8
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.23 seconds
WALL time used in FORMSUP is 0.23 seconds
@ 1 -195.088809699 7.68D+00 -1.95D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.945596
@ MULPOP F _1 -0.00; F _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -196.359641199 2.00D+00 -1.27D+00 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.934577
@ MULPOP F _1 0.00; F _2 0.00;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -196.478329637 6.93D-01 -1.19D-01 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.954991
@ MULPOP F _1 0.00; F _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -196.492622916 1.01D-01 -1.43D-02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.948886
@ MULPOP F _1 -0.00; F _2 -0.00;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -196.493418656 2.18D-02 -7.96D-04 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.949632
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 6 -196.493446242 2.74D-03 -2.76D-05 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.949483
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -196.493446762 5.01D-04 -5.19D-07 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.949496
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 8 -196.493446770 2.46D-05 -8.94D-09 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.949492
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 9 -196.493446770 1.69D-06 -2.61D-11 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.949492
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 10 -196.493446770 2.66D-07 -2.27D-13 3 1 1 0 2 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -196.493446770489 2.66D-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 -26.47065260 -2.91626559 -1.14467587 0.46562981 0.58798631
1.28302052 1.69779590 1.99751652 2.65791768 4.18341120
4.25156975 5.03016795 5.18916510 5.65186398 8.13549421
10.91240702 11.14441548 11.97626241 12.46370285 14.68243731
14.87418271 15.34392730 15.45943113
2 B3u -1.42862390 0.46277096 1.82342043 1.97726168 3.98886622
4.70145922 4.94775554 6.29144923 11.15942018 12.73039033
14.16564646 14.60366078 14.80876993 18.28693954 31.23740133
34.04053361
3 B2u -1.42862390 0.46277096 1.82342043 1.97726168 3.98886622
4.70145922 4.94775554 6.29144923 11.15942018 12.73039033
14.16564646 14.60366078 14.80876993 18.28693954 31.23740133
34.04053361
4 B1g 1.28302052 4.25156975 5.18916510 11.14441548 12.46370285
14.87418271 15.34392730 30.81467077
5 B1u -26.44704660 -1.23800077 0.39590483 1.07278387 1.51071901
1.96311310 2.36298854 2.96652704 4.25398019 5.10789574
5.84722479 5.95490831 6.66358603 7.28952219 10.52257265
11.88704867 12.48370404 13.63802404 13.91402402 15.14409780
17.05318294 19.51080392
6 B2g -0.27572119 0.72498465 2.16717655 2.68114483 4.87009542
5.06316956 5.74748716 8.88951433 12.93968716 14.33772699
14.82277317 15.59062816 16.62059611 23.72704240 32.00704177
38.49708548
7 B3g -0.27572119 0.72498465 2.16717655 2.68114483 4.87009542
5.06316956 5.74748716 8.88951433 12.93968716 14.33772699
14.82277317 15.59062816 16.62059611 23.72704240 32.00704177
38.49708548
8 Au 1.96311310 5.10789574 6.66358603 12.48370404 13.63802404
15.14409780 19.83052768 31.57837841
E(LUMO) : 0.39590483 au (symmetry 5)
- E(HOMO) : -0.27572119 au (symmetry 6)
------------------------------------------
gap : 0.67162602 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.633 0.330
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -196.493446770489
@ Nuclear repulsion: 62.307692307692
@ Electronic energy: -258.801139078181
@ Final gradient norm: 0.000000265740
Date and time (Linux) : Wed Jan 22 20:00:04 2020
Host name : nazare066.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 0.7081 -0.0188 0.0037 0.0839 0.0246 0.0000 -0.1073
2 F :s 0.0117 0.6860 0.2631 0.0830 0.0133 0.0000 -0.6618
3 F :s 0.0011 0.0046 -0.0244 -0.8048 -0.6560 0.0000 2.1467
4 F :s -0.0023 -0.1606 0.0977 0.0998 -0.0941 -0.0000 -0.4859
5 F :s -0.0036 -0.1590 0.1723 2.8452 0.7097 -0.0000 -2.1473
6 F :pz -0.0211 -0.5112 0.7209 -0.2125 0.0935 0.0000 0.2398
7 F :pz 0.0086 0.0043 -0.0064 0.2125 -0.1010 -0.0000 0.0259
8 F :pz 0.0123 0.2039 -0.1350 -0.9885 0.7996 -0.0000 -1.0354
9 F :pz 0.0050 0.1176 -0.1111 0.4066 -1.9781 0.0000 1.7241
10 F :dxx -0.0008 -0.0017 0.0027 -0.0303 -0.0118 -0.0077 0.0532
11 F :dyy -0.0008 -0.0017 0.0027 -0.0303 -0.0118 0.0077 0.0532
12 F :dzz 0.0006 0.0097 -0.0088 -0.0304 -0.0038 -0.0000 -0.0038
13 F :dxx -0.0003 -0.0092 0.0072 -0.0581 -0.0269 -0.0234 0.1291
14 F :dyy -0.0003 -0.0092 0.0072 -0.0581 -0.0269 0.0234 0.1291
15 F :dzz -0.0022 0.0197 -0.0124 -0.0541 -0.1083 0.0000 0.2664
16 F :dxx -0.0001 -0.0013 -0.0044 -0.5258 -0.2975 -0.2869 1.0307
17 F :dyy -0.0001 -0.0013 -0.0044 -0.5258 -0.2975 0.2869 1.0307
18 F :dzz -0.0004 0.0031 -0.0192 -0.5649 0.0706 -0.0000 -0.3669
21 F :fzzz -0.0004 -0.0033 0.0022 0.0049 -0.0057 0.0000 0.0104
22 F :fxxz -0.0004 -0.0060 0.0021 0.1045 -0.0782 0.0010 0.0645
23 F :fyyz -0.0004 -0.0060 0.0021 0.1045 -0.0782 -0.0010 0.0645
24 F :fzzz -0.0003 -0.0092 0.0047 0.1090 -0.1620 0.0000 0.3278
25 F :g500 -0.0001 0.0005 -0.0003 -0.0097 -0.0065 0.0054 0.0216
26 F :g500 -0.0002 0.0010 -0.0005 -0.0195 -0.0129 0.0000 0.0432
27 F :g500 0.0000 0.0000 -0.0001 -0.0199 -0.0050 0.0027 0.0226
28 F :g500 -0.0001 0.0005 -0.0003 -0.0097 -0.0065 -0.0054 0.0216
29 F :g500 0.0000 0.0000 -0.0001 -0.0199 -0.0050 -0.0027 0.0226
30 F :g500 0.0001 0.0004 -0.0010 -0.0102 0.0075 -0.0000 -0.0195
Orbital 8 9 10 11 12 13
1 F :s 0.2000 0.0349 0.1749 0.0000 0.3640 -0.0000
2 F :s 1.1377 0.1641 0.4367 0.0000 0.7991 -0.0000
3 F :s -1.4221 1.0908 -5.1001 -0.0000 -3.7265 0.0000
4 F :s 2.8857 5.5537 5.2348 0.0000 8.1073 -0.0000
5 F :s 2.5790 -0.9053 1.7068 0.0000 2.2240 -0.0000
6 F :pz 0.4329 -0.2481 0.1273 -0.0000 -0.3624 -0.0000
7 F :pz 0.3108 -3.6312 -0.5566 -0.0000 -0.1004 0.0000
8 F :pz -1.7522 14.4383 3.9931 0.0000 -0.6671 -0.0000
9 F :pz 0.6585 0.6673 -1.3109 -0.0000 0.4848 -0.0000
10 F :dxx -0.0586 -0.0006 -0.0838 -0.0359 -0.1431 -0.0577
11 F :dyy -0.0586 -0.0006 -0.0838 0.0359 -0.1431 0.0577
12 F :dzz -0.0832 -0.0547 -0.0434 0.0000 -0.1784 0.0000
13 F :dxx -0.1211 -0.0320 -0.2569 -0.0416 -0.3495 -0.0188
14 F :dyy -0.1211 -0.0320 -0.2569 0.0416 -0.3495 0.0188
15 F :dzz -0.0190 0.4362 -0.7540 -0.0000 -0.0771 -0.0000
16 F :dxx -0.8098 0.6947 -1.1283 0.1865 -1.0190 0.1314
17 F :dyy -0.8098 0.6947 -1.1283 -0.1865 -1.0190 -0.1314
18 F :dzz -1.6632 -3.2864 0.1208 -0.0000 -1.9358 0.0000
19 F :fxxz 0.0117 -0.0425 -0.0380 -0.0141 0.0210 0.0281
20 F :fyyz 0.0117 -0.0425 -0.0380 0.0141 0.0210 -0.0281
21 F :fzzz 0.0139 -0.0300 -0.0297 -0.0000 0.0291 0.0000
22 F :fxxz 0.1942 -1.4453 -0.4549 0.2190 0.1549 -0.2659
23 F :fyyz 0.1942 -1.4453 -0.4549 -0.2190 0.1549 0.2659
24 F :fzzz 0.3297 -0.9341 -1.0314 -0.0000 0.4902 -0.0000
25 F :g500 -0.0185 0.0060 -0.0458 -0.0236 -0.0456 -0.0386
26 F :g500 -0.0371 0.0120 -0.0917 -0.0000 -0.0912 -0.0000
27 F :g500 -0.0466 -0.0165 -0.0438 -0.0189 -0.1119 -0.0404
28 F :g500 -0.0185 0.0060 -0.0458 0.0236 -0.0456 0.0386
29 F :g500 -0.0466 -0.0165 -0.0438 0.0189 -0.1119 0.0404
30 F :g500 -0.0406 -0.0832 0.0382 0.0000 -0.0971 0.0000
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.7344 -0.2261 0.3100 0.5492 -0.0000 0.1574 -0.6010
2 F :px -0.0001 0.3891 0.8872 1.1502 0.0000 0.3450 1.2219
3 F :px -0.1034 -1.8845 -4.3142 -4.6412 -0.0000 -2.4015 -6.3000
4 F :px -0.1276 0.9364 0.5618 0.3794 0.0000 0.2008 0.6152
5 F :dxz -0.0112 0.0063 -0.0239 0.0079 0.0000 0.1014 -0.0150
6 F :dxz -0.0418 0.0188 -0.0124 -0.0687 -0.0000 0.3709 -0.0574
7 F :dxz -0.0137 0.0018 -0.6998 0.6377 -0.0000 -0.7653 0.3022
8 F :fxxx -0.0002 0.0108 0.0174 0.0233 0.0121 0.0169 0.0658
9 F :fxyy -0.0002 0.0108 0.0174 0.0233 -0.0363 0.0169 0.0658
10 F :fxzz 0.0056 0.0094 0.0190 0.0368 0.0000 -0.0122 0.0811
11 F :fxxx 0.0024 0.2031 0.4269 0.5528 -0.1281 0.2472 1.0144
12 F :fxyy 0.0024 0.2031 0.4269 0.5528 0.3844 0.2472 1.0144
13 F :fxzz 0.0082 0.1984 0.4871 0.4916 0.0000 0.4664 0.7934
14 F :g500 0.0010 0.0013 0.0124 -0.0059 -0.0007 0.0698 -0.0194
15 F :g500 0.0010 0.0013 0.0124 -0.0059 0.0020 0.0698 -0.0194
16 F :g500 -0.0001 0.0007 -0.0030 0.0042 0.0000 0.0222 -0.0021
Orbital 8 9 10 11
1 F :px 0.1000 -0.0000 0.7283 -4.8512
2 F :px 1.0899 -0.0000 -0.2847 2.7605
3 F :px -0.7279 -0.0000 0.3762 4.9500
4 F :px -0.0392 0.0000 -0.2433 0.9885
5 F :dxz 0.0476 0.0000 0.0011 0.1641
6 F :dxz -0.4530 -0.0000 1.7258 -0.7884
7 F :dxz 0.8299 0.0000 0.2926 0.3581
8 F :fxxx -0.0227 0.0217 0.0359 -0.0516
9 F :fxyy -0.0227 -0.0650 0.0359 -0.0516
10 F :fxzz 0.0567 0.0000 -0.1260 0.1187
11 F :fxxx 0.3215 -0.0305 -0.0782 -0.3766
12 F :fxyy 0.3215 0.0914 -0.0782 -0.3766
13 F :fxzz -0.8321 -0.0000 -0.1790 -0.8713
14 F :g500 0.0013 -0.1217 -0.3420 -0.0044
15 F :g500 0.0013 0.3650 -0.3420 -0.0044
16 F :g500 0.0587 0.0000 -0.1030 0.1959
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.7344 -0.2261 0.3100 0.5492 0.0000 0.1574 -0.6010
2 F :py -0.0001 0.3891 0.8872 1.1502 -0.0000 0.3450 1.2219
3 F :py -0.1034 -1.8845 -4.3142 -4.6412 -0.0000 -2.4015 -6.3000
4 F :py -0.1276 0.9364 0.5618 0.3794 0.0000 0.2008 0.6152
5 F :dyz -0.0112 0.0063 -0.0239 0.0079 0.0000 0.1014 -0.0150
6 F :dyz -0.0418 0.0188 -0.0124 -0.0687 -0.0000 0.3709 -0.0574
7 F :dyz -0.0137 0.0018 -0.6998 0.6377 -0.0000 -0.7653 0.3022
8 F :fxxy -0.0002 0.0108 0.0174 0.0233 -0.0363 0.0169 0.0658
9 F :fyyy -0.0002 0.0108 0.0174 0.0233 0.0121 0.0169 0.0658
10 F :fyzz 0.0056 0.0094 0.0190 0.0368 0.0000 -0.0122 0.0811
11 F :fxxy 0.0024 0.2031 0.4269 0.5528 0.3844 0.2472 1.0144
12 F :fyyy 0.0024 0.2031 0.4269 0.5528 -0.1281 0.2472 1.0144
13 F :fyzz 0.0082 0.1984 0.4871 0.4916 0.0000 0.4664 0.7934
14 F :g500 0.0010 0.0013 0.0124 -0.0059 0.0020 0.0698 -0.0194
15 F :g500 0.0010 0.0013 0.0124 -0.0059 -0.0007 0.0698 -0.0194
16 F :g500 -0.0001 0.0007 -0.0030 0.0042 0.0000 0.0222 -0.0021
Orbital 8 9 10 11
1 F :py 0.1000 0.0000 0.7283 -4.8512
2 F :py 1.0899 -0.0000 -0.2847 2.7605
3 F :py -0.7279 -0.0000 0.3762 4.9500
4 F :py -0.0392 -0.0000 -0.2433 0.9885
5 F :dyz 0.0476 0.0000 0.0011 0.1641
6 F :dyz -0.4530 -0.0000 1.7258 -0.7884
7 F :dyz 0.8299 0.0000 0.2926 0.3581
8 F :fxxy -0.0227 -0.0650 0.0359 -0.0516
9 F :fyyy -0.0227 0.0217 0.0359 -0.0516
10 F :fyzz 0.0567 0.0000 -0.1260 0.1187
11 F :fxxy 0.3215 0.0914 -0.0782 -0.3766
12 F :fyyy 0.3215 -0.0305 -0.0782 -0.3766
13 F :fyzz -0.8321 0.0000 -0.1790 -0.8713
14 F :g500 0.0013 0.3650 -0.3420 -0.0044
15 F :g500 0.0013 -0.1217 -0.3420 -0.0044
16 F :g500 0.0587 0.0000 -0.1030 0.1959
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :dxy 0.0154 0.0717 0.1155 -0.0000 -0.0136 -0.1812 -0.0620
2 F :dxy 0.0467 0.0831 0.0376 0.0000 0.5651 3.9413 1.0237
3 F :dxy 0.5738 -0.3730 -0.2629 -0.0000 0.1236 0.0619 -0.0191
4 F :fxyz -0.0061 0.0283 -0.0563 0.0000 -0.3630 0.1942 -0.7048
5 F :fxyz -0.0020 -0.4381 0.5319 -0.0000 0.1449 -0.1309 0.3721
6 F :g500 -0.0109 0.0473 0.0773 -0.1917 -0.1527 -0.4895 -0.0394
7 F :g500 -0.0109 0.0473 0.0773 0.1917 -0.1527 -0.4895 -0.0394
8 F :g500 -0.0055 0.0378 0.0808 -0.0000 0.2218 -0.5162 -0.4654
Orbital 8
1 F :dxy -3.7716
2 F :dxy 15.3057
3 F :dxy -0.4239
4 F :fxyz -0.0162
5 F :fxyz 0.0169
6 F :g500 -1.6363
7 F :g500 -1.6363
8 F :g500 -1.6294
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7092 -0.0022 0.0359 -0.0964 0.0297 -0.0000 0.1086
2 F :s 0.0101 0.6125 0.3226 -0.1885 -0.2030 -0.0000 0.4155
3 F :s -0.0007 0.0031 -0.3785 1.7030 -0.2163 0.0000 -2.2414
4 F :s 0.0074 0.0090 6.4811 15.3611 27.3567 -0.0000 -33.6841
5 F :s -0.0049 0.1427 12.8823 -31.0951 7.8005 -0.0000 21.4468
6 F :pz -0.0197 0.3654 0.0979 0.1438 0.0500 -0.0000 0.8097
7 F :pz 0.0152 -0.0032 0.3476 0.7557 1.3455 -0.0000 -1.9886
8 F :pz -0.0053 -0.0609 -6.4676 -10.5505 -23.9225 0.0000 29.2818
9 F :pz 0.0049 -0.0615 -4.0757 5.9068 -2.7089 0.0000 -3.1431
10 F :dxx -0.0008 0.0027 -0.0144 0.0371 -0.0275 -0.0037 -0.0422
11 F :dyy -0.0008 0.0027 -0.0144 0.0371 -0.0275 0.0037 -0.0422
12 F :dzz 0.0004 -0.0014 -0.0097 0.0349 0.0038 0.0000 -0.0328
13 F :dxx -0.0000 0.0034 -0.0418 0.0819 -0.0931 -0.0367 -0.0887
14 F :dyy -0.0000 0.0034 -0.0418 0.0819 -0.0931 0.0367 -0.0887
15 F :dzz -0.0048 0.0003 0.1184 0.4693 0.5752 0.0000 -0.9531
16 F :dxx 0.0008 0.0095 -0.2296 2.2747 0.5732 -0.6823 -3.3577
17 F :dyy 0.0008 0.0095 -0.2296 2.2747 0.5732 0.6823 -3.3577
18 F :dzz 0.0020 -0.0085 0.8686 3.7806 4.7410 0.0000 -7.1078
19 F :fxxz -0.0003 0.0002 0.0069 0.0116 0.0252 -0.0045 -0.0357
20 F :fyyz -0.0003 0.0002 0.0069 0.0116 0.0252 0.0045 -0.0357
21 F :fzzz -0.0002 0.0004 -0.0038 -0.0126 -0.0169 -0.0000 0.0236
22 F :fxxz 0.0010 0.0031 0.2665 0.4877 0.9859 0.1103 -1.3197
23 F :fyyz 0.0010 0.0031 0.2665 0.4877 0.9859 -0.1103 -1.3197
24 F :fzzz 0.0011 0.0046 0.1760 0.3549 0.6567 -0.0000 -0.9731
25 F :g500 -0.0001 0.0004 -0.0068 0.0132 -0.0128 0.0076 -0.0107
26 F :g500 -0.0002 0.0008 -0.0135 0.0264 -0.0257 0.0000 -0.0213
27 F :g500 0.0001 -0.0001 -0.0103 0.0249 -0.0124 -0.0088 -0.0309
28 F :g500 -0.0001 0.0004 -0.0068 0.0132 -0.0128 -0.0076 -0.0107
29 F :g500 0.0001 -0.0001 -0.0103 0.0249 -0.0124 0.0088 -0.0309
30 F :g500 0.0002 -0.0003 0.0011 0.0166 0.0149 0.0000 -0.0306
Orbital 8 9 10 11 12
1 F :s 0.2083 -0.0643 -0.0000 -0.3308 0.1299
2 F :s 1.3796 -0.3473 -0.0000 -0.5949 0.1706
3 F :s -3.0002 2.1473 0.0000 9.1326 -1.1911
4 F :s 23.1523 62.8918 0.0000 -20.9234 -6.0905
5 F :s 24.1904 -8.6854 -0.0000 -20.8488 13.5365
6 F :pz -0.3439 0.9331 0.0000 -0.1658 0.2834
7 F :pz 0.7657 5.2241 0.0000 -0.1751 -2.2981
8 F :pz -19.1916 -63.9958 -0.0000 6.0285 9.9165
9 F :pz -4.6792 0.0457 0.0000 3.4180 -2.2595
10 F :dxx -0.0738 -0.0001 0.0345 0.1812 -0.0561
11 F :dyy -0.0738 -0.0001 -0.0345 0.1812 -0.0561
12 F :dzz -0.0624 0.0578 0.0000 0.0987 -0.0974
13 F :dxx -0.2352 -0.0417 0.0424 0.6346 -0.1458
14 F :dyy -0.2352 -0.0417 -0.0424 0.6346 -0.1458
15 F :dzz 0.0467 1.8423 0.0000 1.3533 0.1365
16 F :dxx -1.7946 3.8078 -0.7047 2.9335 -2.3321
17 F :dyy -1.7946 3.8078 0.7047 2.9335 -2.3321
18 F :dzz 1.7290 11.4236 0.0000 1.5471 -2.3785
19 F :fxxz 0.0150 0.0849 -0.0139 -0.0034 -0.0245
20 F :fyyz 0.0150 0.0849 0.0139 -0.0034 -0.0245
21 F :fzzz -0.0025 -0.0439 0.0000 -0.0260 -0.0188
22 F :fxxz 0.6455 3.2100 0.6075 0.4237 -0.0987
23 F :fyyz 0.6455 3.2100 -0.6075 0.4237 -0.0987
24 F :fzzz 0.4109 2.4277 0.0000 0.0079 -0.9980
25 F :g500 -0.0359 -0.0098 0.0228 0.0816 -0.0128
26 F :g500 -0.0718 -0.0195 -0.0000 0.1632 -0.0257
27 F :g500 -0.0525 0.0332 -0.0414 0.0776 -0.1252
28 F :g500 -0.0359 -0.0098 -0.0228 0.0816 -0.0128
29 F :g500 -0.0525 0.0332 0.0414 0.0776 -0.1252
30 F :g500 -0.0063 0.0603 0.0000 0.0304 -0.0347
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.7559 -0.4312 -0.5213 -0.3137 0.7135 -0.0000 0.3946
2 F :px 0.0220 0.6183 -0.8864 -3.0249 -2.0462 -0.0000 -1.9051
3 F :px 0.0598 -2.1142 -0.8723 19.1135 2.2633 0.0000 16.2625
4 F :px 0.3819 2.7418 -2.0249 -0.1242 -1.6811 0.0000 -0.1635
5 F :dxz 0.0052 -0.0146 0.0464 -0.0268 0.0645 -0.0000 -0.0243
6 F :dxz 0.0061 0.0142 0.1322 -0.4162 0.0723 0.0000 -0.4277
7 F :dxz -0.0184 -0.4391 3.1697 -4.8936 2.5284 -0.0000 -3.9235
8 F :fxxx 0.0006 0.0099 -0.0123 -0.0398 -0.0395 0.0145 -0.0668
9 F :fxyy 0.0006 0.0099 -0.0123 -0.0398 -0.0395 -0.0436 -0.0668
10 F :fxzz -0.0002 0.0086 -0.0227 0.0143 -0.0649 -0.0000 -0.0221
11 F :fxxx 0.0067 0.2501 -0.2545 -1.4213 -0.7575 -0.1940 -1.5242
12 F :fxyy 0.0067 0.2501 -0.2545 -1.4213 -0.7575 0.5819 -1.5242
13 F :fxzz 0.0082 0.3332 -0.7126 -0.7701 -1.7381 -0.0000 -0.3195
14 F :g500 -0.0000 -0.0085 0.0247 -0.0058 0.0577 0.0058 -0.0121
15 F :g500 -0.0000 -0.0085 0.0247 -0.0058 0.0577 -0.0175 -0.0121
16 F :g500 0.0001 -0.0126 0.0573 -0.0727 0.1161 -0.0000 -0.0851
Orbital 8 9 10 11
1 F :px -0.5405 2.1652 -0.0000 3.7875
2 F :px -1.6932 0.2086 0.0000 -1.5965
3 F :px -1.0613 -1.5109 -0.0000 -8.2877
4 F :px -0.7657 -0.0868 0.0000 -0.9260
5 F :dxz 0.3868 0.1376 -0.0000 -0.1124
6 F :dxz 0.7700 -2.1470 0.0000 2.3169
7 F :dxz 2.6230 -0.9999 0.0000 1.4809
8 F :fxxx -0.0268 0.0348 0.0503 -0.0511
9 F :fxyy -0.0268 0.0348 -0.1509 -0.0511
10 F :fxzz -0.0662 0.2872 -0.0000 0.1503
11 F :fxxx -0.3470 0.2780 -0.1039 0.7033
12 F :fxyy -0.3470 0.2780 0.3116 0.7033
13 F :fxzz -1.7724 0.9939 0.0000 0.0601
14 F :g500 0.2248 0.2661 0.1948 -0.2883
15 F :g500 0.2248 0.2661 -0.5845 -0.2883
16 F :g500 0.2970 -0.2744 -0.0000 -0.0572
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.7559 -0.4312 -0.5213 -0.3137 0.7135 0.0000 0.3946
2 F :py 0.0220 0.6183 -0.8864 -3.0249 -2.0462 -0.0000 -1.9051
3 F :py 0.0598 -2.1142 -0.8723 19.1135 2.2633 0.0000 16.2625
4 F :py 0.3819 2.7418 -2.0249 -0.1242 -1.6811 0.0000 -0.1635
5 F :dyz 0.0052 -0.0146 0.0464 -0.0268 0.0645 -0.0000 -0.0243
6 F :dyz 0.0061 0.0142 0.1322 -0.4162 0.0723 0.0000 -0.4277
7 F :dyz -0.0184 -0.4391 3.1697 -4.8936 2.5284 -0.0000 -3.9235
8 F :fxxy 0.0006 0.0099 -0.0123 -0.0398 -0.0395 -0.0436 -0.0668
9 F :fyyy 0.0006 0.0099 -0.0123 -0.0398 -0.0395 0.0145 -0.0668
10 F :fyzz -0.0002 0.0086 -0.0227 0.0143 -0.0649 -0.0000 -0.0221
11 F :fxxy 0.0067 0.2501 -0.2545 -1.4213 -0.7575 0.5819 -1.5242
12 F :fyyy 0.0067 0.2501 -0.2545 -1.4213 -0.7575 -0.1940 -1.5242
13 F :fyzz 0.0082 0.3332 -0.7126 -0.7701 -1.7381 -0.0000 -0.3195
14 F :g500 -0.0000 -0.0085 0.0247 -0.0058 0.0577 -0.0175 -0.0121
15 F :g500 -0.0000 -0.0085 0.0247 -0.0058 0.0577 0.0058 -0.0121
16 F :g500 0.0001 -0.0126 0.0573 -0.0727 0.1161 -0.0000 -0.0851
Orbital 8 9 10 11
1 F :py -0.5405 2.1652 0.0000 3.7875
2 F :py -1.6932 0.2086 0.0000 -1.5965
3 F :py -1.0613 -1.5109 -0.0000 -8.2877
4 F :py -0.7657 -0.0868 0.0000 -0.9260
5 F :dyz 0.3868 0.1376 -0.0000 -0.1124
6 F :dyz 0.7700 -2.1470 0.0000 2.3169
7 F :dyz 2.6230 -0.9999 0.0000 1.4809
8 F :fxxy -0.0268 0.0348 -0.1509 -0.0511
9 F :fyyy -0.0268 0.0348 0.0503 -0.0511
10 F :fyzz -0.0662 0.2872 -0.0000 0.1503
11 F :fxxy -0.3470 0.2780 0.3116 0.7033
12 F :fyyy -0.3470 0.2780 -0.1039 0.7033
13 F :fyzz -1.7724 0.9939 0.0000 0.0601
14 F :g500 0.2248 0.2661 -0.5845 -0.2883
15 F :g500 0.2248 0.2661 0.1948 -0.2883
16 F :g500 0.2970 -0.2744 -0.0000 -0.0572
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :dxy 0.0074 0.0689 -0.2079 -0.0000 -0.0586 -0.3001 -0.1348
2 F :dxy 0.0734 0.0848 0.0811 0.0000 -1.3562 4.0458 0.5101
3 F :dxy 1.3646 -1.4094 -0.6743 0.0000 -0.8793 -0.2924 -0.3084
4 F :fxyz 0.0090 -0.0278 -0.0321 -0.0000 -0.1855 -0.1846 1.0469
5 F :fxyz -0.2207 1.2151 1.5748 0.0000 1.4555 0.7990 0.7521
6 F :g500 -0.0152 0.0456 -0.1261 -0.2194 0.1678 -0.5290 -0.0775
7 F :g500 -0.0152 0.0456 -0.1261 0.2194 0.1678 -0.5290 -0.0775
8 F :g500 0.0176 -0.0828 -0.2192 -0.0000 -0.6392 -0.7880 -0.8801
Orbital 8
1 F :dxy -3.8004
2 F :dxy 15.3052
3 F :dxy -0.4641
4 F :fxyz 0.0204
5 F :fxyz -0.0852
6 F :g500 -1.6228
7 F :g500 -1.6228
8 F :g500 -1.6056
Total CPU time used in SIRIUS : 0.69 seconds
Total wall time used in SIRIUS : 0.34 seconds
Date and time (Linux) : Wed Jan 22 20:00:04 2020
Host name : nazare066.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 197
Number of t2 amplitudes : 92228
Total number of amplitudes in ccsd : 92425
Iter. 1: Coupled cluster MP2 energy : -197.1072056444593272
Iter. 1: Coupled cluster CC2 energy : -197.1071713986365239
Iter. 2: Coupled cluster CC2 energy : -197.1090833465751473
Iter. 3: Coupled cluster CC2 energy : -197.1093167050969441
Iter. 4: Coupled cluster CC2 energy : -197.1092549886483596
Iter. 5: Coupled cluster CC2 energy : -197.1092507552894233
Iter. 6: Coupled cluster CC2 energy : -197.1092522681739183
Iter. 7: Coupled cluster CC2 energy : -197.1092522861052032
Iter. 8: Coupled cluster CC2 energy : -197.1092522390791828
Iter. 9: Coupled cluster CC2 energy : -197.1092522404223644
CC2 energy converged to within 0.10D-07 is -197.109252240422
Final 2-norm of the CC vector function: 2.26783624D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -196.4934467705
Total MP2 energy: -197.1072056445
Total CC2 energy: -197.1092522404
+--------------------------------------------+
! 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.168
Start vector guessed from diagonal
... selected element no.183
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6278336154 17.0842217299
2 0.7236259503 19.6908637591
3 1.1731565607 31.9232139111
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -196.481418624974395
@@ 1 2 -196.385626290077965
@@ 1 3 -195.936095679742891
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.0842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6982 %
Double Excitation Contribution : 2.3018 %
||T1||/||T2|| : 6.5149
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 | | -0.697465 |
| 7 7 | 1 1 | 183 | | 0.697466 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | 0.058400 |
| 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.058401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.197685
Printed all double excitations greater than 0.030344
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4158 %
Double Excitation Contribution : 3.5842 %
||T1||/||T2|| : 5.1865
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 | | 0.685655 |
| 7 7 | 1 1 | 183 | | 0.685656 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | -0.063548 |
| 7 6 7 6 | 1 1 1 1 | 183 168 | 16821 | -0.105444 |
| 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.063548 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.196383
Printed all double excitations greater than 0.037864
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.9232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5423 %
Double Excitation Contribution : 4.4577 %
||T1||/||T2|| : 4.6296
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 | | 0.925418 |
| 5 5 | 1 2 | 140 | | -0.272522 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.043942 |
| 6 1 6 1 | 1 1 1 3 | 168 55 | 14083 | -0.076222 |
| 7 1 7 1 | 1 1 1 3 | 183 55 | 16708 | -0.076223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.195491
Printed all double excitations greater than 0.042227
--------------------------
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.168
Start vector guessed from diagonal
... selected element no.183
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5893216123 16.0362568162
2 0.6102344792 16.6053248726
3 1.0976853675 29.8695382777
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -196.519930628096375
@@ 1 2 -196.499017761188810
@@ 1 3 -196.011566872886590
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2588 %
Double Excitation Contribution (+/-): 0.3911 % / 0.3501 %
||T1||/||T2|| : 11.5719
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 | | 0.698153 |
| 7 7 | 1 1 | 183 | | 0.698153 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | -0.041787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.199257
Printed all double excitations greater than 0.017219
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1458 %
Double Excitation Contribution (+/-): 0.2317 % / 0.6224 %
||T1||/||T2|| : 10.7738
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 | | -0.701531 |
| 7 7 | 1 1 | 183 | | 0.701531 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | 0.047772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.199144
Printed all double excitations greater than 0.018484
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.8695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7669 %
Double Excitation Contribution (+/-): 0.3957 % / 0.8374 %
||T1||/||T2|| : 8.9495
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 | | -0.875581 |
| 5 5 | 1 2 | 140 | | 0.436143 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 3 | 168 55 | (+) 14083 | 0.024166 |
| 6 1 6 1 | 1 1 1 3 | 168 55 | (-) 14083 | 0.033554 |
| 7 1 7 1 | 1 1 1 3 | 183 55 | (+) 16708 | 0.024166 |
| 7 1 7 1 | 1 1 1 3 | 183 55 | (-) 16708 | 0.033554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.198763
Printed all double excitations greater than 0.022209
*******************************************************************************
--------------------------
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.***
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3294326421 8.9643181945
2 0.9641819683 26.2367259890
3 1.1570562134 31.4851011764
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -196.779819598359751
@@ 2 2 -196.145070272075998
@@ 2 3 -195.952196026984268
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1118 %
Double Excitation Contribution : 3.8882 %
||T1||/||T2|| : 4.9718
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 | | 0.977309 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 11 11 1 2 | 56 150 | 21810 | 0.039698 |
| 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | -0.105037 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | -0.087796 |
| 5 5 6 5 | 7 10 1 2 | 117 149 | 21725 | -0.040516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.196073
Printed all double excitations greater than 0.039437
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.2367 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2465 %
Double Excitation Contribution : 3.7535 %
||T1||/||T2|| : 5.0638
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 112 | | 0.975888 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 13 1 2 | 4 152 | 22050 | -0.076389 |
| 5 5 6 5 | 25 12 1 2 | 135 151 | 22035 | -0.097243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.196211
Printed all double excitations greater than 0.038748
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.4851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6520 %
Double Excitation Contribution : 4.3480 %
||T1||/||T2|| : 4.6903
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | -0.970562 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 12 15 1 2 | 92 42 | 6078 | 0.079819 |
| 6 1 5 1 | 12 15 2 2 | 107 42 | 6093 | 0.075746 |
| 5 1 6 1 | 15 14 1 2 | 125 41 | 5965 | 0.058769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.195604
Printed all double excitations greater than 0.041704
*******************************************************************************
--------------------------
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.***
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3175823645 8.6418557395
2 0.9427987722 25.6548596240
3 1.1466286106 31.2013516695
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -196.791669875893007
@@ 2 2 -196.166453468184926
@@ 2 3 -195.962623629809912
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7277 %
Double Excitation Contribution (+/-): 0.4029 % / 0.8693 %
||T1||/||T2|| : 8.8091
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 | | 0.988092 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | 0.045952 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (+) 21853 | -0.037903 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | 0.043792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.198724
Printed all double excitations greater than 0.022559
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.6549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8453 %
Double Excitation Contribution (+/-): 0.3652 % / 0.7895 %
||T1||/||T2|| : 9.2522
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 112 | | 0.980973 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 13 1 2 | 4 152 | (+) 22050 | -0.030061 |
| 2 5 1 5 | 4 13 1 2 | 4 152 | (-) 22050 | 0.037618 |
| 5 5 6 5 | 25 12 1 2 | 135 151 | (-) 22035 | 0.037849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.198842
Printed all double excitations greater than 0.021491
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.2014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5339 %
Double Excitation Contribution (+/-): 0.4430 % / 1.0231 %
||T1||/||T2|| : 8.1982
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.976208 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 12 15 1 2 | 92 42 | (+) 6078 | -0.028890 |
| 6 1 5 1 | 12 15 1 2 | 92 42 | (-) 6078 | 0.040611 |
| 6 1 5 1 | 12 15 2 2 | 107 42 | (+) 6093 | -0.031579 |
| 6 1 5 1 | 12 15 2 2 | 107 42 | (-) 6093 | 0.037670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.198529
Printed all double excitations greater than 0.024216
*******************************************************************************
--------------------------
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.***
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3294326803 8.9643192363
2 0.9641816659 26.2367177595
3 1.1570560342 31.4850962997
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -196.779819560073093
@@ 3 2 -196.145070574503137
@@ 3 3 -195.952196206199545
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1118 %
Double Excitation Contribution : 3.8882 %
||T1||/||T2|| : 4.9718
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 | | 0.977309 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 11 22 2 2 | 26 161 | 23386 | 0.039700 |
| 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | -0.087796 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | -0.105035 |
| 7 5 5 5 | 7 21 1 2 | 87 160 | 23301 | -0.040518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.196073
Printed all double excitations greater than 0.039437
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.2367 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2466 %
Double Excitation Contribution : 3.7534 %
||T1||/||T2|| : 5.0638
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 120 | | 0.975888 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 10 23 2 2 | 105 162 | 23611 | -0.076387 |
| 5 5 7 5 | 2 23 1 2 | 120 162 | 23626 | -0.097241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.196211
Printed all double excitations greater than 0.038748
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.4851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6520 %
Double Excitation Contribution : 4.3480 %
||T1||/||T2|| : 4.6903
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | -0.970562 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 12 15 1 2 | 92 42 | 6078 | 0.075747 |
| 7 1 5 1 | 12 15 2 2 | 107 42 | 6093 | 0.079820 |
| 5 1 7 1 | 7 14 1 2 | 125 41 | 5965 | 0.058769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.195604
Printed all double excitations greater than 0.041704
*******************************************************************************
--------------------------
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.***
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3175821409 8.6418496552
2 0.9427987598 25.6548592858
3 1.1466280257 31.2013357521
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -196.791670099486652
@@ 3 2 -196.166453480613512
@@ 3 3 -195.962624214764844
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7277 %
Double Excitation Contribution (+/-): 0.4029 % / 0.8693 %
||T1||/||T2|| : 8.8091
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 | | 0.988092 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | 0.043791 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | 0.045952 |
| 4 5 1 6 | 5 16 3 1 | 21 126 | (+) 41283 | 0.037903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.198724
Printed all double excitations greater than 0.022559
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.6549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8453 %
Double Excitation Contribution (+/-): 0.3652 % / 0.7895 %
||T1||/||T2|| : 9.2522
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 120 | | 0.980973 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 10 23 2 2 | 105 162 | (-) 23611 | 0.037619 |
| 5 5 7 5 | 2 23 1 2 | 120 162 | (-) 23626 | 0.037850 |
| 4 5 1 6 | 6 16 3 1 | 22 126 | (+) 41284 | 0.030061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.198842
Printed all double excitations greater than 0.021491
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.2013 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5340 %
Double Excitation Contribution (+/-): 0.4430 % / 1.0230 %
||T1||/||T2|| : 8.1984
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.976210 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 12 15 1 2 | 92 42 | (+) 6078 | -0.031578 |
| 7 1 5 1 | 12 15 1 2 | 92 42 | (-) 6078 | 0.037668 |
| 7 1 5 1 | 12 15 2 2 | 107 42 | (+) 6093 | -0.028889 |
| 7 1 5 1 | 12 15 2 2 | 107 42 | (-) 6093 | 0.040608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.198529
Printed all double excitations greater than 0.024215
*******************************************************************************
--------------------------
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.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6259253847 17.0322961298
2 0.6278334225 17.0842164800
3 1.3433673703 36.5548856490
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -196.483326855722339
@@ 4 2 -196.481418817904455
@@ 4 3 -195.765884870097779
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.0323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2291 %
Double Excitation Contribution : 2.7709 %
||T1||/||T2|| : 5.9236
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 | | 0.695435 |
| 7 6 | 1 1 | 71 | | -0.695435 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | 0.053031 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | 0.053031 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | -0.053031 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | -0.053031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.197210
Printed all double excitations greater than 0.033292
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9066 %
Double Excitation Contribution : 3.0934 %
||T1||/||T2|| : 5.5970
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 | | 0.694634 |
| 7 6 | 1 1 | 71 | | 0.694634 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | -0.060698 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | -0.055627 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | -0.055627 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | -0.060698 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.196882
Printed all double excitations greater than 0.035176
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.5549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0356 %
Double Excitation Contribution : 99.9644 %
||T1||/||T2|| : 0.0189
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 | | 0.005712 |
| 3 2 | 1 1 | 25 | | 0.005712 |
| 6 7 | 1 1 | 86 | | 0.010490 |
| 6 7 | 3 1 | 88 | | 0.005160 |
| 7 6 | 1 1 | 71 | | 0.010490 |
| 7 6 | 3 1 | 73 | | 0.005160 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | 0.999803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.003775
Printed all double excitations greater than 0.199964
*******************************************************************************
--------------------------
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.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6102344792 16.6053248726
2 0.6256828847 17.0256973695
3 1.3433658344 36.5548438532
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -196.499017761189435
@@ 4 2 -196.483569355709534
@@ 4 3 -195.765886406065306
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1458 %
Double Excitation Contribution (+/-): 0.2317 % / 0.6224 %
||T1||/||T2|| : 10.7738
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 | | 0.701531 |
| 7 6 | 1 1 | 71 | | 0.701531 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | 0.025156 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | 0.022615 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | 0.022615 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | 0.025156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.199144
Printed all double excitations greater than 0.018484
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0356 %
Double Excitation Contribution (+/-): 0.2410 % / 0.7234 %
||T1||/||T2|| : 10.1339
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 | | -0.701920 |
| 7 6 | 1 1 | 71 | | 0.701920 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | 0.029327 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | 0.024201 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | -0.024201 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | -0.029327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.199033
Printed all double excitations greater than 0.019640
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.5548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1425 %
Double Excitation Contribution (+/-): 0.0004 % / 99.8571 %
||T1||/||T2|| : 0.0378
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 | | -0.011353 |
| 3 2 | 1 1 | 25 | | 0.011353 |
| 6 7 | 1 1 | 86 | | -0.020879 |
| 6 7 | 3 1 | 88 | | -0.010366 |
| 7 6 | 1 1 | 71 | | 0.020879 |
| 7 6 | 3 1 | 73 | | 0.010366 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | 0.999270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9999
Printed all single excitations greater than 0.007550
Printed all double excitations greater than 0.199857
*******************************************************************************
--------------------------
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.169
Start vector guessed from diagonal
... selected element no.184
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3474524338 9.4546616701
2 0.3671280176 9.9900615422
3 1.1215259153 30.5182725826
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -196.761799806648867
@@ 5 2 -196.742124222782991
@@ 5 3 -195.987726325123617
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8624 %
Double Excitation Contribution : 3.1376 %
||T1||/||T2|| : 5.5562
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 | | 0.694492 |
| 3 7 | 1 1 | 184 | | -0.694490 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.045152 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.068743 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | 0.045152 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.068742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.196837
Printed all double excitations greater than 0.035427
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5171 %
Double Excitation Contribution : 3.4829 %
||T1||/||T2|| : 5.2642
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 | | 0.693651 |
| 3 7 | 1 1 | 184 | | 0.693648 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.056065 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.070116 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | -0.056065 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | -0.070116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.196486
Printed all double excitations greater than 0.037325
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.5183 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9702 %
Double Excitation Contribution : 5.0298 %
||T1||/||T2|| : 4.3453
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 | | 0.942763 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.052437 |
| 7 1 3 1 | 13 3 1 3 | 112 57 | 11200 | -0.088817 |
| 1 1 5 1 | 13 3 1 3 | 127 57 | 11215 | -0.088817 |
| 3 1 7 1 | 14 2 1 3 | 197 56 | 11087 | -0.056363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.194905
Printed all double excitations greater than 0.044854
*******************************************************************************
--------------------------
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.169
Start vector guessed from diagonal
... selected element no.184
Start vector guessed from diagonal
... selected element no.***
3 1.20470528D+00 9.50757281D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.32036243
2 0.33869390
3 1.20470528
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 0.00950757
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3203396087 8.7168841710
2 0.3386933664 9.2163153224
3 1.0899946768 29.6602639380
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -196.788912631684354
@@ 5 2 -196.770558874025113
@@ 5 3 -196.019257563594806
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0719 %
Double Excitation Contribution (+/-): 0.3171 % / 0.6111 %
||T1||/||T2|| : 10.3316
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 | | 0.699896 |
| 3 7 | 1 1 | 184 | | 0.699896 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | (+) 33279 | -0.023614 |
| 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | 0.022167 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | 0.026015 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | 0.022167 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | 0.026015 |
| 2 7 7 6 | 1 1 1 1 | 86 71 | (+) 88724 | 0.023614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.199070
Printed all double excitations greater than 0.019268
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9926 %
Double Excitation Contribution (+/-): 0.2978 % / 0.7096 %
||T1||/||T2|| : 9.9127
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 | | -0.701478 |
| 3 7 | 1 1 | 184 | | 0.701487 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | (+) 33279 | 0.020849 |
| 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | -0.027497 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | -0.026502 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | 0.027497 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | 0.026502 |
| 2 7 7 6 | 1 1 1 1 | 86 71 | (+) 88724 | 0.020849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.198990
Printed all double excitations greater than 0.020074
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.6603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5345 %
Double Excitation Contribution (+/-): 0.4951 % / 0.9704 %
||T1||/||T2|| : 8.1997
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 142 | | -0.389701 |
| 5 1 | 1 3 | 57 | | 0.895450 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 13 3 1 3 | 112 57 | (+) 11200 | -0.033439 |
| 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | 0.040626 |
| 1 1 5 1 | 13 3 1 3 | 127 57 | (+) 11215 | -0.033439 |
| 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | 0.040626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.198529
Printed all double excitations greater than 0.024212
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.112
Start vector guessed from diagonal
... selected element no.113
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3356017259 9.1321875057
2 0.4742283375 12.9044094952
3 1.0304086520 28.0388457228
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -196.773650514494676
@@ 6 2 -196.635023902913900
@@ 6 3 -196.078843588424860
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9342 %
Double Excitation Contribution : 3.0658 %
||T1||/||T2|| : 5.6230
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 | | 0.963156 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 7 12 2 2 | 22 151 | 50830 | -0.037129 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | -0.066953 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.082162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.196910
Printed all double excitations greater than 0.035019
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4896 %
Double Excitation Contribution : 3.5104 %
||T1||/||T2|| : 5.2428
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 | | 0.960544 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | -0.090138 |
| 5 5 2 5 | 28 13 1 2 | 73 152 | 51027 | -0.038296 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | 51155 | -0.076738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.196458
Printed all double excitations greater than 0.037472
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.0388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9687 %
Double Excitation Contribution : 2.0313 %
||T1||/||T2|| : 6.9448
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 3 1 | 114 | | -0.699354 |
| 4 7 | 1 1 | 139 | | -0.699362 |
+-----------------------------------------------------------------------------+
| 2 5 5 5 | 10 15 1 2 | 91 154 | 51337 | 0.030207 |
| 5 7 2 7 | 22 6 1 1 | 67 188 | 56277 | 0.030207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.197958
Printed all double excitations greater than 0.028505
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.112
Start vector guessed from diagonal
... selected element no.113
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3188868766 8.6773533193
2 0.4713022780 12.8247873665
3 1.0106038613 27.4999299526
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -196.790365363800532
@@ 6 2 -196.637949962390849
@@ 6 3 -196.098648379169560
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0271 %
Double Excitation Contribution (+/-): 0.3039 % / 0.6690 %
||T1||/||T2|| : 10.0891
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 | | 0.976358 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 4 13 1 2 | 4 152 | (+) 50958 | -0.028408 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | 0.033418 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | 0.035988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.199025
Printed all double excitations greater than 0.019727
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8248 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8202 %
Double Excitation Contribution (+/-): 0.3665 % / 0.8133 %
||T1||/||T2|| : 9.1520
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 | | 0.975706 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 10 14 3 2 | 40 153 | (-) 51140 | 0.042411 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | (+) 51155 | -0.034601 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | (-) 51155 | 0.038769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.198817
Printed all double excitations greater than 0.021724
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.4999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3742 %
Double Excitation Contribution (+/-): 0.1924 % / 0.4334 %
||T1||/||T2|| : 12.6014
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 3 1 | 114 | | 0.701379 |
| 4 7 | 1 1 | 139 | | -0.701322 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 12 15 1 3 | 96 45 | (-) 8808 | 0.004511 |
| 7 2 3 1 | 15 10 1 2 | 114 25 | (-) 4866 | 0.003828 |
| 1 2 5 1 | 25 10 1 2 | 139 25 | (-) 4891 | -0.003828 |
| 1 2 5 1 | 7 15 1 3 | 121 45 | (-) 8833 | -0.004510 |
| 5 1 1 2 | 8 18 2 1 | 36 63 | (-) 12312 | -0.007120 |
| 5 1 1 2 | 5 18 3 1 | 61 63 | (-) 12337 | 0.005632 |
| 5 1 1 2 | 9 19 1 1 | 9 64 | (-) 12483 | 0.003295 |
| 2 1 6 2 | 14 18 1 1 | 182 63 | (-) 12458 | -0.004182 |
| 5 4 1 3 | 20 2 2 1 | 48 74 | (+) 14502 | -0.004873 |
| 5 4 1 3 | 20 2 2 1 | 48 74 | (-) 14502 | -0.005629 |
| 5 4 1 3 | 17 2 3 1 | 73 74 | (-) 14527 | 0.007116 |
| 5 4 1 3 | 21 3 1 1 | 21 75 | (-) 14673 | 0.004158 |
| 3 4 7 3 | 11 2 1 1 | 194 74 | (-) 14648 | -0.003271 |
| 5 6 1 5 | 14 10 2 2 | 42 105 | (-) 20634 | -0.005225 |
| 5 6 1 5 | 11 10 3 2 | 67 105 | (-) 20659 | 0.005224 |
| 5 6 1 5 | 2 12 1 2 | 2 107 | (+) 20990 | -0.004631 |
| 5 6 1 5 | 3 12 1 2 | 3 107 | (-) 20991 | 0.003840 |
| 5 6 1 5 | 4 12 1 2 | 4 107 | (-) 20992 | 0.004065 |
| 5 6 1 5 | 5 12 1 2 | 5 107 | (+) 20993 | -0.004883 |
| 5 6 1 5 | 1 12 2 2 | 29 107 | (-) 21017 | -0.004240 |
| 5 6 1 5 | 4 13 2 2 | 32 108 | (-) 21218 | 0.003432 |
| 5 6 1 5 | 1 13 3 2 | 57 108 | (-) 21243 | -0.003432 |
| 1 6 5 5 | 6 11 1 2 | 120 106 | (-) 20910 | 0.003280 |
| 1 6 5 5 | 20 11 1 2 | 134 106 | (+) 20924 | 0.004942 |
| 1 6 5 5 | 20 11 2 2 | 161 106 | (-) 20951 | -0.004970 |
| 5 5 1 6 | 7 16 3 1 | 63 126 | (+) 24813 | -0.003779 |
| 5 5 1 6 | 7 16 3 1 | 63 126 | (-) 24813 | -0.003609 |
| 5 5 1 6 | 11 17 1 1 | 11 127 | (+) 24959 | 0.003194 |
| 5 5 1 6 | 11 17 1 1 | 11 127 | (-) 24959 | 0.003936 |
| 5 5 1 6 | 10 17 3 1 | 66 127 | (-) 25014 | -0.003788 |
| 5 5 1 6 | 14 18 1 1 | 14 128 | (-) 25160 | 0.003784 |
| 5 5 1 6 | 9 27 1 1 | 9 137 | (-) 26937 | 0.004057 |
| 5 5 1 6 | 22 27 2 1 | 50 137 | (-) 26978 | 0.003558 |
| 5 5 1 6 | 23 28 1 1 | 23 138 | (-) 27149 | 0.004926 |
| 5 5 1 6 | 22 28 3 1 | 78 138 | (-) 27204 | 0.003782 |
| 6 5 2 6 | 15 26 1 1 | 99 136 | (-) 26829 | 0.004142 |
| 7 5 3 6 | 1 26 1 1 | 100 136 | (-) 26830 | 0.004874 |
| 1 5 5 6 | 4 16 1 1 | 118 126 | (+) 24868 | 0.003854 |
| 1 5 5 6 | 2 16 2 1 | 143 126 | (-) 24893 | -0.003741 |
| 1 5 5 6 | 16 17 2 1 | 157 127 | (+) 25105 | -0.004793 |
| 1 5 5 6 | 16 27 1 1 | 130 137 | (+) 27058 | 0.007390 |
| 1 5 5 6 | 16 27 1 1 | 130 137 | (-) 27058 | 0.003736 |
| 2 5 6 6 | 2 15 1 1 | 170 125 | (+) 24722 | -0.004321 |
| 2 5 6 6 | 2 15 1 1 | 170 125 | (-) 24722 | -0.004003 |
| 2 5 6 6 | 14 26 1 1 | 182 136 | (-) 26912 | -0.003302 |
| 3 5 7 6 | 12 15 1 1 | 195 125 | (-) 24747 | 0.003247 |
| 3 5 7 6 | 1 16 1 1 | 184 126 | (-) 24934 | -0.004898 |
| 3 5 7 6 | 13 27 1 1 | 196 137 | (-) 27124 | -0.003965 |
| 5 8 1 7 | 23 1 2 1 | 51 139 | (-) 27375 | -0.003795 |
| 8 1 3 1 | 1 13 1 3 | 74 67 | (+) 38618 | -0.005011 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | 0.004502 |
| 6 5 1 5 | 5 15 1 2 | 5 154 | (-) 51251 | 0.006782 |
| 6 5 1 5 | 7 15 1 2 | 7 154 | (-) 51253 | -0.006372 |
| 6 5 1 5 | 5 15 2 2 | 20 154 | (-) 51266 | 0.005613 |
| 6 5 1 5 | 7 15 2 2 | 22 154 | (-) 51268 | -0.005924 |
| 5 5 2 5 | 18 15 1 2 | 63 154 | (-) 51309 | -0.004709 |
| 5 5 2 5 | 19 15 1 2 | 64 154 | (-) 51310 | -0.004663 |
| 5 5 2 5 | 22 15 1 2 | 67 154 | (-) 51313 | -0.003851 |
| 2 5 5 5 | 10 15 1 2 | 91 154 | (-) 51337 | 0.015514 |
| 2 5 5 5 | 11 15 1 2 | 92 154 | (-) 51338 | 0.005074 |
| 2 5 5 5 | 12 15 1 2 | 93 154 | (-) 51339 | 0.003819 |
| 2 5 5 5 | 10 15 2 2 | 106 154 | (+) 51352 | -0.010292 |
| 2 5 5 5 | 10 15 2 2 | 106 154 | (-) 51352 | 0.012009 |
| 2 5 5 5 | 11 15 2 2 | 107 154 | (+) 51353 | -0.004122 |
| 2 5 5 5 | 11 15 2 2 | 107 154 | (-) 51353 | 0.004523 |
| 2 5 5 5 | 12 15 2 2 | 108 154 | (+) 51354 | -0.004129 |
| 2 5 5 5 | 12 15 2 2 | 108 154 | (-) 51354 | 0.004530 |
| 2 5 5 5 | 1 17 1 2 | 82 156 | (+) 51620 | -0.003238 |
| 1 5 6 5 | 13 14 1 2 | 124 153 | (+) 51224 | -0.005779 |
| 1 5 6 5 | 13 14 1 2 | 124 153 | (-) 51224 | 0.008628 |
| 1 5 6 5 | 17 14 1 2 | 128 153 | (-) 51228 | -0.004992 |
| 6 7 1 7 | 9 6 2 1 | 24 188 | (-) 56234 | 0.004708 |
| 6 7 1 7 | 10 6 2 1 | 25 188 | (-) 56235 | 0.004663 |
| 6 7 1 7 | 13 6 2 1 | 28 188 | (-) 56238 | 0.003850 |
| 5 7 2 7 | 7 6 1 1 | 52 188 | (-) 56262 | -0.012030 |
| 5 7 2 7 | 8 6 1 1 | 53 188 | (-) 56263 | -0.004533 |
| 5 7 2 7 | 9 6 1 1 | 54 188 | (-) 56264 | -0.004557 |
| 5 7 2 7 | 22 6 1 1 | 67 188 | (-) 56277 | -0.015491 |
| 5 7 2 7 | 23 6 1 1 | 68 188 | (-) 56278 | -0.005063 |
| 5 7 2 7 | 24 6 1 1 | 69 188 | (-) 56279 | -0.003791 |
| 2 7 5 7 | 4 5 1 1 | 85 187 | (+) 56149 | 0.005779 |
| 2 7 5 7 | 4 5 1 1 | 85 187 | (-) 56149 | -0.008627 |
| 2 7 5 7 | 6 5 1 1 | 87 187 | (-) 56151 | 0.004626 |
| 2 7 5 7 | 8 5 1 1 | 89 187 | (+) 56153 | -0.003238 |
| 2 7 5 7 | 8 5 1 1 | 89 187 | (-) 56153 | 0.004991 |
| 1 7 6 7 | 1 5 1 1 | 112 187 | (+) 56176 | 0.003324 |
| 1 7 6 7 | 1 5 1 1 | 112 187 | (-) 56176 | -0.005959 |
| 1 7 6 7 | 3 5 1 1 | 114 187 | (-) 56178 | 0.005985 |
| 1 7 6 7 | 16 5 1 1 | 127 187 | (-) 56191 | -0.006435 |
| 1 7 6 7 | 17 5 1 1 | 128 187 | (+) 56192 | -0.004339 |
| 1 7 6 7 | 18 5 1 1 | 129 187 | (+) 56193 | 0.003839 |
| 1 7 6 7 | 18 5 1 1 | 129 187 | (-) 56193 | 0.006310 |
| 7 2 1 3 | 8 1 2 1 | 23 40 | (+) 63387 | 0.005010 |
| 8 7 2 6 | 1 7 1 1 | 46 77 | (+) 68812 | 0.007405 |
| 3 7 5 6 | 9 7 1 1 | 90 77 | (+) 68856 | -0.010291 |
| 3 7 5 6 | 10 7 1 1 | 91 77 | (+) 68857 | -0.004121 |
| 3 7 5 6 | 11 7 1 1 | 92 77 | (+) 68858 | -0.004128 |
| 1 7 7 6 | 26 12 1 1 | 145 82 | (-) 69641 | -0.003327 |
| 1 7 7 6 | 26 13 1 1 | 145 83 | (-) 69787 | -0.004626 |
| 6 1 3 3 | 1 5 1 1 | 40 58 | (+) 78010 | -0.004873 |
| 8 7 1 5 | 6 12 1 1 | 6 92 | (+) 81376 | -0.004941 |
| 8 7 1 5 | 8 12 1 1 | 8 92 | (+) 81378 | -0.005769 |
| 8 7 1 5 | 8 12 1 1 | 8 92 | (-) 81378 | 0.004969 |
| 8 7 1 5 | 4 13 1 2 | 4 108 | (-) 82974 | -0.003787 |
| 7 7 2 5 | 15 9 1 2 | 39 104 | (+) 82609 | 0.004282 |
| 7 7 2 5 | 15 9 1 2 | 39 104 | (-) 82609 | -0.004581 |
| 7 7 2 5 | 10 12 1 2 | 34 107 | (+) 82904 | 0.003194 |
| 6 7 3 5 | 1 9 1 2 | 40 104 | (+) 82610 | 0.004745 |
| 6 7 3 5 | 1 9 1 2 | 40 104 | (-) 82610 | -0.005058 |
| 6 7 3 5 | 3 9 1 2 | 42 104 | (-) 82612 | 0.003458 |
| 4 7 5 5 | 1 12 2 1 | 63 92 | (-) 81433 | 0.004065 |
| 3 7 6 5 | 14 11 1 1 | 84 91 | (-) 81354 | -0.003280 |
| 3 7 6 5 | 2 12 1 1 | 72 92 | (+) 81442 | 0.004631 |
| 3 7 6 5 | 3 12 1 1 | 73 92 | (-) 81443 | -0.003840 |
| 3 7 6 5 | 4 12 1 1 | 74 92 | (-) 81444 | 0.004239 |
| 3 7 6 5 | 5 12 1 1 | 75 92 | (+) 81445 | 0.004883 |
| 3 7 6 5 | 10 13 1 2 | 80 108 | (+) 83050 | 0.004793 |
| 2 7 7 5 | 3 10 1 2 | 88 105 | (+) 82758 | -0.003779 |
| 2 5 7 7 | 9 11 1 1 | 94 129 | (-) 85164 | -0.003782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.199373
Printed all double excitations greater than 0.003164
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.120
Start vector guessed from diagonal
... selected element no.121
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3356016392 9.1321851457
2 0.4742283966 12.9044111027
3 1.0304086654 28.0388460870
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -196.773650601225796
@@ 7 2 -196.635023843839946
@@ 7 3 -196.078843575040707
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9342 %
Double Excitation Contribution : 3.0658 %
||T1||/||T2|| : 5.6230
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 | | 0.963156 |
+-----------------------------------------------------------------------------+
| 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | -0.066953 |
| 1 5 7 5 | 19 22 1 2 | 138 161 | 67006 | -0.037129 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.082162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.196910
Printed all double excitations greater than 0.035019
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4896 %
Double Excitation Contribution : 3.5104 %
||T1||/||T2|| : 5.2428
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 | | 0.960544 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 13 24 3 2 | 43 163 | 67203 | -0.038297 |
| 7 5 1 5 | 10 25 1 2 | 10 164 | 67316 | -0.076738 |
| 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | -0.090138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.196458
Printed all double excitations greater than 0.037472
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.0388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9687 %
Double Excitation Contribution : 2.0313 %
||T1||/||T2|| : 6.9447
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 3 1 | 122 | | -0.699360 |
| 4 6 | 1 1 | 112 | | 0.699355 |
+-----------------------------------------------------------------------------+
| 5 5 3 5 | 23 26 1 2 | 76 165 | 67528 | 0.030208 |
| 1 5 7 5 | 16 12 1 2 | 135 151 | 65543 | -0.030208 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.197958
Printed all double excitations greater than 0.028505
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.120
Start vector guessed from diagonal
... selected element no.121
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3188870237 8.6773573216
2 0.4713024672 12.8247925128
3 1.0106054416 27.4999729568
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -196.790365216718158
@@ 7 2 -196.637949773268360
@@ 7 3 -196.098646798796693
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0271 %
Double Excitation Contribution (+/-): 0.3039 % / 0.6690 %
||T1||/||T2|| : 10.0891
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 | | 0.976358 |
+-----------------------------------------------------------------------------+
| 2 7 5 6 | 9 7 1 1 | 90 77 | (+) 40094 | 0.028409 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | 0.033418 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | 0.035988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.199025
Printed all double excitations greater than 0.019727
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8248 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8202 %
Double Excitation Contribution (+/-): 0.3665 % / 0.8133 %
||T1||/||T2|| : 9.1520
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 | | 0.975706 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 14 8 3 1 | 44 78 | (+) 40194 | 0.034600 |
| 7 5 1 5 | 10 25 1 2 | 10 164 | (-) 67316 | 0.038768 |
| 7 5 1 5 | 10 25 2 2 | 25 164 | (-) 67331 | 0.042410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.198817
Printed all double excitations greater than 0.021724
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.5000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3742 %
Double Excitation Contribution (+/-): 0.1923 % / 0.4334 %
||T1||/||T2|| : 12.6018
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 3 1 | 122 | | 0.701352 |
| 4 6 | 1 1 | 112 | | 0.701352 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 10 15 1 3 | 94 45 | (-) 8806 | 0.004510 |
| 7 3 3 1 | 13 10 1 2 | 112 25 | (-) 4864 | 0.003828 |
| 7 3 3 1 | 5 15 1 3 | 104 45 | (-) 8816 | 0.004510 |
| 1 3 5 1 | 8 10 1 2 | 122 25 | (-) 4874 | 0.003828 |
| 5 1 1 3 | 6 10 2 1 | 34 63 | (-) 12310 | -0.007116 |
| 5 1 1 3 | 16 10 2 1 | 44 63 | (-) 12320 | -0.005629 |
| 5 1 1 3 | 18 21 2 1 | 46 74 | (+) 14500 | -0.004873 |
| 5 1 1 3 | 18 21 2 1 | 46 74 | (-) 14500 | -0.005632 |
| 5 1 1 3 | 28 21 2 1 | 56 74 | (-) 14510 | -0.007119 |
| 5 1 1 3 | 4 22 1 1 | 4 75 | (-) 14656 | -0.004182 |
| 2 1 6 3 | 12 10 1 1 | 180 63 | (-) 12456 | -0.004158 |
| 3 1 7 3 | 7 10 1 1 | 190 63 | (-) 12466 | -0.003271 |
| 3 1 7 3 | 9 21 1 1 | 192 74 | (-) 14646 | -0.003296 |
| 5 7 1 5 | 12 10 2 2 | 40 105 | (-) 20632 | -0.005225 |
| 5 7 1 5 | 22 10 2 2 | 50 105 | (-) 20642 | -0.005225 |
| 5 7 1 5 | 1 12 1 2 | 1 107 | (-) 20989 | -0.004239 |
| 5 7 1 5 | 10 12 1 2 | 10 107 | (+) 20998 | -0.004631 |
| 5 7 1 5 | 11 12 1 2 | 11 107 | (-) 20999 | 0.003840 |
| 5 7 1 5 | 12 12 1 2 | 12 107 | (-) 21000 | -0.004065 |
| 5 7 1 5 | 13 12 1 2 | 13 107 | (+) 21001 | -0.004883 |
| 5 7 1 5 | 2 13 2 2 | 30 108 | (-) 21216 | 0.003432 |
| 5 7 1 5 | 12 13 2 2 | 40 108 | (-) 21226 | 0.003432 |
| 1 7 5 5 | 6 11 1 2 | 120 106 | (-) 20910 | 0.003280 |
| 1 7 5 5 | 20 11 1 2 | 134 106 | (-) 20924 | -0.004969 |
| 1 7 5 5 | 1 11 2 2 | 142 106 | (+) 20932 | 0.004941 |
| 5 5 1 7 | 18 8 2 1 | 46 126 | (+) 24796 | 0.003779 |
| 5 5 1 7 | 18 8 2 1 | 46 126 | (-) 24796 | 0.003558 |
| 5 5 1 7 | 18 9 3 1 | 74 127 | (-) 25022 | 0.003783 |
| 5 5 1 7 | 12 10 1 1 | 12 128 | (-) 25158 | 0.003795 |
| 5 5 1 7 | 19 19 2 1 | 47 137 | (-) 26975 | 0.003610 |
| 5 5 1 7 | 6 20 1 1 | 6 138 | (-) 27132 | -0.004897 |
| 5 5 1 7 | 6 21 2 1 | 34 139 | (-) 27358 | 0.003784 |
| 6 5 2 7 | 11 7 1 1 | 95 125 | (+) 24647 | 0.004278 |
| 6 5 2 7 | 11 7 1 1 | 95 125 | (-) 24647 | -0.004135 |
| 6 5 2 7 | 12 7 1 1 | 96 125 | (+) 24648 | 0.004745 |
| 6 5 2 7 | 12 7 1 1 | 96 125 | (-) 24648 | -0.004873 |
| 6 5 2 7 | 2 20 1 1 | 86 138 | (-) 27212 | -0.003787 |
| 1 5 5 7 | 27 7 2 1 | 168 125 | (-) 24720 | -0.004057 |
| 1 5 5 7 | 12 8 1 1 | 126 126 | (+) 24876 | 0.007390 |
| 1 5 5 7 | 12 8 1 1 | 126 126 | (-) 24876 | 0.003735 |
| 1 5 5 7 | 26 9 1 1 | 140 127 | (+) 25088 | -0.004793 |
| 1 5 5 7 | 14 19 1 1 | 128 137 | (-) 27056 | 0.003741 |
| 1 5 5 7 | 24 19 1 1 | 138 137 | (+) 27066 | 0.003854 |
| 2 5 6 7 | 10 7 1 1 | 178 125 | (-) 24730 | -0.003302 |
| 2 5 6 7 | 13 8 1 1 | 181 126 | (-) 24931 | -0.004926 |
| 2 5 6 7 | 12 18 1 1 | 180 136 | (-) 26910 | -0.003247 |
| 3 5 7 7 | 9 8 1 1 | 192 126 | (+) 24942 | -0.003194 |
| 3 5 7 7 | 9 8 1 1 | 192 126 | (-) 24942 | -0.003965 |
| 3 5 7 7 | 7 18 1 1 | 190 136 | (+) 26920 | -0.004321 |
| 3 5 7 7 | 7 18 1 1 | 190 136 | (-) 26920 | -0.004003 |
| 3 5 7 7 | 10 19 1 1 | 193 137 | (-) 27121 | -0.003936 |
| 2 3 5 2 | 3 10 2 1 | 99 34 | (+) 33825 | -0.005010 |
| 8 7 3 6 | 2 8 1 1 | 75 78 | (-) 40225 | -0.004626 |
| 2 7 5 6 | 9 7 1 1 | 90 77 | (-) 40094 | 0.003324 |
| 4 7 7 6 | 6 8 1 1 | 144 78 | (+) 40294 | 0.010292 |
| 4 7 7 6 | 7 8 1 1 | 145 78 | (+) 40295 | 0.004122 |
| 4 7 7 6 | 8 8 1 1 | 146 78 | (+) 40296 | 0.004128 |
| 2 6 5 7 | 7 10 2 1 | 103 95 | (+) 42735 | -0.007405 |
| 7 1 1 1 | 14 24 3 3 | 44 78 | (+) 54794 | -0.005010 |
| 7 5 1 5 | 7 12 2 2 | 22 151 | (+) 65430 | -0.005779 |
| 7 5 1 5 | 7 12 2 2 | 22 151 | (-) 65430 | 0.008627 |
| 7 5 1 5 | 9 12 2 2 | 24 151 | (-) 65432 | 0.004626 |
| 7 5 1 5 | 11 12 2 2 | 26 151 | (+) 65434 | 0.003238 |
| 7 5 1 5 | 11 12 2 2 | 26 151 | (-) 65434 | -0.004991 |
| 7 5 1 5 | 4 13 1 2 | 4 152 | (+) 65558 | -0.010292 |
| 7 5 1 5 | 4 13 1 2 | 4 152 | (-) 65558 | 0.012031 |
| 7 5 1 5 | 5 13 1 2 | 5 152 | (+) 65559 | -0.004122 |
| 7 5 1 5 | 5 13 1 2 | 5 152 | (-) 65559 | 0.004533 |
| 7 5 1 5 | 6 13 1 2 | 6 152 | (+) 65560 | -0.004128 |
| 7 5 1 5 | 6 13 1 2 | 6 152 | (-) 65560 | 0.004557 |
| 7 5 1 5 | 3 26 3 2 | 33 165 | (-) 67485 | -0.004708 |
| 7 5 1 5 | 4 26 3 2 | 34 165 | (-) 67486 | -0.004663 |
| 7 5 1 5 | 7 26 3 2 | 37 165 | (-) 67489 | -0.003851 |
| 8 5 2 5 | 4 12 1 2 | 49 151 | (-) 65457 | 0.006435 |
| 8 5 2 5 | 5 12 1 2 | 50 151 | (+) 65458 | 0.004339 |
| 8 5 2 5 | 6 12 1 2 | 51 151 | (+) 65459 | -0.003839 |
| 8 5 2 5 | 6 12 1 2 | 51 151 | (-) 65459 | -0.006310 |
| 8 5 2 5 | 7 28 1 2 | 52 167 | (+) 67796 | -0.003238 |
| 5 5 3 5 | 11 12 1 2 | 64 151 | (+) 65472 | -0.003323 |
| 5 5 3 5 | 11 12 1 2 | 64 151 | (-) 65472 | 0.005960 |
| 5 5 3 5 | 13 12 1 2 | 66 151 | (-) 65474 | -0.005985 |
| 5 5 3 5 | 8 26 1 2 | 61 165 | (-) 67513 | 0.012009 |
| 5 5 3 5 | 9 26 1 2 | 62 165 | (-) 67514 | 0.004523 |
| 5 5 3 5 | 10 26 1 2 | 63 165 | (-) 67515 | 0.004529 |
| 5 5 3 5 | 23 26 1 2 | 76 165 | (-) 67528 | 0.015514 |
| 5 5 3 5 | 24 26 1 2 | 77 165 | (-) 67529 | 0.005073 |
| 5 5 3 5 | 25 26 1 2 | 78 165 | (-) 67530 | 0.003819 |
| 3 5 5 5 | 11 12 2 2 | 107 151 | (-) 65515 | -0.004708 |
| 3 5 5 5 | 12 12 2 2 | 108 151 | (-) 65516 | -0.004663 |
| 3 5 5 5 | 15 12 2 2 | 111 151 | (-) 65519 | -0.003851 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | -0.004500 |
| 3 5 5 5 | 13 25 1 2 | 94 164 | (+) 67400 | -0.005779 |
| 3 5 5 5 | 13 25 1 2 | 94 164 | (-) 67400 | 0.008627 |
| 3 5 5 5 | 2 25 2 2 | 98 164 | (-) 67404 | -0.004991 |
| 1 5 7 5 | 16 12 1 2 | 135 151 | (-) 65543 | 0.015492 |
| 1 5 7 5 | 17 12 1 2 | 136 151 | (-) 65544 | 0.005063 |
| 1 5 7 5 | 18 12 1 2 | 137 151 | (-) 65545 | 0.003791 |
| 1 5 7 5 | 2 25 1 2 | 121 164 | (-) 67427 | 0.005613 |
| 1 5 7 5 | 4 25 1 2 | 123 164 | (-) 67429 | -0.005924 |
| 1 5 7 5 | 17 25 1 2 | 136 164 | (-) 67442 | 0.006782 |
| 1 5 7 5 | 19 25 1 2 | 138 164 | (-) 67444 | -0.006371 |
| 6 1 3 2 | 3 13 1 1 | 42 58 | (+) 78012 | 0.004873 |
| 8 6 1 5 | 5 11 1 2 | 5 106 | (+) 82775 | -0.003779 |
| 7 6 2 5 | 7 13 1 2 | 31 108 | (-) 83001 | 0.003783 |
| 6 6 3 5 | 12 12 1 2 | 51 107 | (+) 82921 | 0.003194 |
| 4 6 5 5 | 2 12 2 1 | 64 92 | (+) 81434 | -0.004631 |
| 4 6 5 5 | 3 12 2 1 | 65 92 | (-) 81435 | 0.003840 |
| 4 6 5 5 | 4 12 2 1 | 66 92 | (-) 81436 | 0.004239 |
| 4 6 5 5 | 5 12 2 1 | 67 92 | (+) 81437 | -0.004883 |
| 3 6 6 5 | 14 11 1 1 | 84 91 | (-) 81354 | 0.003280 |
| 2 6 7 5 | 13 11 1 1 | 98 91 | (+) 81368 | 0.004941 |
| 2 6 7 5 | 15 11 1 1 | 100 91 | (+) 81370 | -0.005769 |
| 2 6 7 5 | 15 11 1 1 | 100 91 | (-) 81370 | 0.004969 |
| 2 6 7 5 | 6 12 1 1 | 91 92 | (-) 81461 | -0.004065 |
| 2 6 7 5 | 12 13 1 2 | 97 108 | (+) 83067 | -0.004793 |
| 8 5 1 6 | 5 16 3 1 | 21 126 | (-) 84791 | 0.004569 |
| 8 5 1 6 | 6 16 3 1 | 22 126 | (-) 84792 | 0.005057 |
| 8 5 1 6 | 8 16 3 1 | 24 126 | (-) 84794 | 0.003459 |
| 8 5 1 6 | 5 20 3 1 | 21 130 | (-) 85191 | 0.003787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.199373
Printed all double excitations greater than 0.003164
*******************************************************************************
--------------------------
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. 86
Start vector guessed from diagonal
... selected element no. 71
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3474523751 9.4546600736
2 0.3526791171 9.5968869586
3 1.4127455112 38.4427608965
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -196.761799865317698
@@ 8 2 -196.756573123309892
@@ 8 3 -195.696506729208920
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8624 %
Double Excitation Contribution : 3.1376 %
||T1||/||T2|| : 5.5562
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 | | 0.694488 |
| 3 6 | 1 1 | 71 | | 0.694494 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.058955 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | -0.054940 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | -0.054940 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.058955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.196837
Printed all double excitations greater than 0.035427
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9697 %
Double Excitation Contribution : 3.0303 %
||T1||/||T2|| : 5.6568
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 | | 0.694810 |
| 3 6 | 1 1 | 71 | | -0.694809 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | 0.059126 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | 0.052172 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | -0.052172 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.059126 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.196946
Printed all double excitations greater than 0.034816
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.4428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1399 %
Double Excitation Contribution : 99.8601 %
||T1||/||T2|| : 0.0374
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 | | -0.007911 |
| 2 7 | 3 1 | 88 | | 0.024603 |
| 3 6 | 1 1 | 71 | | -0.007911 |
| 3 6 | 3 1 | 73 | | 0.024603 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 119 112 | 36125 | 0.706602 |
| 3 5 5 6 | 15 10 2 1 | 111 120 | 58601 | 0.706596 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9999
Printed all single excitations greater than 0.007480
Printed all double excitations greater than 0.199860
*******************************************************************************
--------------------------
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. 86
Start vector guessed from diagonal
... selected element no. 71
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3386933696 9.2163154108
2 0.3541411968 9.6366721703
3 1.4127532101 38.4429703939
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -196.770558870776625
@@ 8 2 -196.755111043636873
@@ 8 3 -195.696499030322201
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9926 %
Double Excitation Contribution (+/-): 0.2978 % / 0.7096 %
||T1||/||T2|| : 9.9127
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 | | 0.701483 |
| 3 6 | 1 1 | 71 | | 0.701483 |
+-----------------------------------------------------------------------------+
| 5 6 1 7 | 28 1 2 1 | 56 86 | (+) 16886 | 0.020849 |
| 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.028012 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (+) 76405 | -0.020849 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.025986 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | 0.025986 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.028012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.198990
Printed all double excitations greater than 0.020074
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6367 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9208 %
Double Excitation Contribution (+/-): 0.3159 % / 0.7633 %
||T1||/||T2|| : 9.5742
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 | | -0.701815 |
| 3 6 | 1 1 | 71 | | 0.701815 |
+-----------------------------------------------------------------------------+
| 5 6 1 7 | 28 1 2 1 | 56 86 | (+) 16886 | -0.021386 |
| 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.028425 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (+) 76405 | -0.021386 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.027861 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | -0.027861 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | -0.028425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.198918
Printed all double excitations greater than 0.020776
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.4430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4853 %
Double Excitation Contribution (+/-): 5.0315 % / 94.4832 %
||T1||/||T2|| : 0.0698
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 | | 0.014496 |
| 2 7 | 3 1 | 88 | | -0.045374 |
| 3 6 | 1 1 | 71 | | -0.014496 |
| 3 6 | 3 1 | 73 | | 0.045374 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 119 112 | (+) 36125 | -0.224274 |
| 1 8 6 6 | 8 2 1 1 | 119 112 | (-) 36125 | -0.687313 |
| 3 5 5 6 | 15 10 2 1 | 111 120 | (-) 58601 | 0.687313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9998
Printed all single excitations greater than 0.013933
Printed all double excitations greater than 0.199514
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 : -197.1092522404223644
Iter. 1: Coupled cluster CCSD energy : -197.1029991969588764
Iter. 2: Coupled cluster CCSD energy : -197.1073892264122662
Iter. 3: Coupled cluster CCSD energy : -197.1082045931284199
Iter. 4: Coupled cluster CCSD energy : -197.1081428366724424
Iter. 5: Coupled cluster CCSD energy : -197.1081450844511949
Iter. 6: Coupled cluster CCSD energy : -197.1081448730468253
Iter. 7: Coupled cluster CCSD energy : -197.1081445758230757
Iter. 8: Coupled cluster CCSD energy : -197.1081444897184554
Iter. 9: Coupled cluster CCSD energy : -197.1081444705675096
Iter. 10: Coupled cluster CCSD energy : -197.1081444687048929
CCSD energy converged to within 0.10D-07 is -197.108144468705
Final 2-norm of the CC vector function: 1.90902027D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -196.4934467705
Total RSTAR energy: -197.1092522404
Total CCSD energy: -197.1081444687
+--------------------------------------------+
! 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 0.6292211213 17.1219776859
2 0.7393044780 20.1174981999
3 1.0109036556 27.5080877720
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -196.478923347361615
@@ 1 2 -196.368839990671773
@@ 1 3 -196.097240813096079
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.1220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5878 %
Double Excitation Contribution : 2.4122 %
||T1||/||T2|| : 6.3605
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 | | -0.696856 |
| 7 7 | 1 1 | 183 | | 0.696856 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | 0.060307 |
| 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.060306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.197573
Printed all double excitations greater than 0.031062
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9764 %
Double Excitation Contribution : 3.0236 %
||T1||/||T2|| : 5.6633
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 | | 0.685811 |
| 7 7 | 1 1 | 183 | | 0.685811 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | -0.058880 |
| 7 6 7 6 | 1 1 1 1 | 183 168 | 16821 | -0.086795 |
| 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.058880 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.196953
Printed all double excitations greater than 0.034777
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.5081 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6452 %
Double Excitation Contribution : 99.3548 %
||T1||/||T2|| : 0.0806
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 | | -0.063877 |
| 2 2 | 1 1 | 82 | | 0.029567 |
| 3 3 | 1 1 | 97 | | 0.029574 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 169 169 | 60380 | -0.327514 |
| 3 3 7 7 | 1 1 1 1 | 184 184 | 63035 | -0.327628 |
| 1 1 6 6 | 1 1 1 1 | 112 112 | 72044 | 0.467310 |
| 1 1 6 6 | 2 1 1 1 | 113 112 | 72156 | 0.236904 |
| 1 1 7 7 | 1 1 1 1 | 120 120 | 83707 | 0.467481 |
| 1 1 7 7 | 2 1 1 1 | 121 120 | 83827 | 0.237002 |
| 2 3 7 6 | 1 1 1 1 | 86 71 | 90904 | -0.307060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9295
Printed all single excitations greater than 0.016065
Printed all double excitations greater than 0.199354
--------------------------
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 0.5899025850 16.0520658856
2 0.6115795136 16.6419251189
3 1.0725272311 29.1849505619
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -196.518241883752182
@@ 1 2 -196.496564955128918
@@ 1 3 -196.035617237576332
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3191 %
Double Excitation Contribution (+/-): 0.3601 % / 0.3209 %
||T1||/||T2|| : 12.0773
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 | | 0.697907 |
| 7 7 | 1 1 | 183 | | 0.697907 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | -0.039838 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.199318
Printed all double excitations greater than 0.016504
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1905 %
Double Excitation Contribution (+/-): 0.1766 % / 0.6329 %
||T1||/||T2|| : 11.0694
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 | | -0.701421 |
| 7 7 | 1 1 | 183 | | 0.701421 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | 0.047336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.199189
Printed all double excitations greater than 0.017995
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.1850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.6230 %
Double Excitation Contribution (+/-): 97.0542 % / 0.3228 %
||T1||/||T2|| : 0.1641
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 | | -0.107389 |
| 2 2 | 1 1 | 82 | | -0.068925 |
| 3 3 | 1 1 | 97 | | -0.068925 |
| 5 5 | 1 2 | 140 | | 0.054322 |
+-----------------------------------------------------------------------------+
| 3 2 7 6 | 1 1 1 1 | 184 169 | (+) 63020 | 0.965503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.032391
Printed all double excitations greater than 0.197360
*******************************************************************************
--------------------------
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 0.3402703086 9.2592261025
2 0.9700609606 26.3967015056
3 1.0222453605 27.8167112604
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -196.767874160105208
@@ 2 2 -196.138083508118910
@@ 2 3 -196.085899108242103
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5876 %
Double Excitation Contribution : 3.4124 %
||T1||/||T2|| : 5.3203
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 | | 0.979184 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 11 11 1 2 | 56 150 | 21810 | 0.040354 |
| 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | -0.097573 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | -0.074550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.196558
Printed all double excitations greater than 0.036945
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.3967 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2976 %
Double Excitation Contribution : 4.7024 %
||T1||/||T2|| : 4.5018
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 112 | | 0.969568 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 13 1 2 | 4 152 | 22050 | -0.064178 |
| 5 5 6 5 | 25 12 1 2 | 135 151 | 22035 | -0.091762 |
| 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | 0.091335 |
| 1 1 6 5 | 5 11 1 2 | 116 152 | 65524 | 0.048529 |
| 6 3 3 5 | 1 8 1 2 | 40 104 | 82610 | 0.046007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.195241
Printed all double excitations greater than 0.043370
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.8167 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0913 %
Double Excitation Contribution : 99.9087 %
||T1||/||T2|| : 0.0302
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 | | 0.022356 |
| 1 2 | 2 1 | 47 | | 0.008631 |
| 2 1 | 1 3 | 31 | | -0.016049 |
| 5 6 | 2 1 | 112 | | -0.007703 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | 0.247496 |
| 1 1 6 5 | 5 11 1 2 | 116 152 | 65524 | -0.468915 |
| 6 3 3 5 | 1 8 1 2 | 40 104 | 82610 | 0.773391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9382
Printed all single excitations greater than 0.006043
Printed all double excitations greater than 0.199909
*******************************************************************************
--------------------------
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 0.3272110716 8.9038661858
2 0.9486824865 25.8149636329
3 0.9854018417 26.8141481148
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -196.780933397152893
@@ 2 2 -196.159461982223775
@@ 2 3 -196.122742627037184
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9653 %
Double Excitation Contribution (+/-): 0.2779 % / 0.7568 %
||T1||/||T2|| : 9.7797
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 | | 0.988495 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | 0.042749 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (+) 21853 | -0.030122 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | 0.038302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.198963
Printed all double excitations greater than 0.020344
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.8150 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7854 %
Double Excitation Contribution (+/-): 0.3295 % / 0.8851 %
||T1||/||T2|| : 9.0183
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 112 | | 0.978716 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 13 1 2 | 4 152 | (+) 22050 | -0.022914 |
| 2 5 1 5 | 4 13 1 2 | 4 152 | (-) 22050 | 0.033200 |
| 5 5 6 5 | 25 12 1 2 | 135 151 | (-) 22035 | 0.035733 |
| 1 1 6 5 | 5 11 1 2 | 116 152 | (+) 65524 | 0.022177 |
| 1 1 6 5 | 5 11 1 2 | 116 152 | (-) 65524 | -0.033015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.198782
Printed all double excitations greater than 0.022042
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.8141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2191 %
Double Excitation Contribution (+/-): 56.3493 % / 43.4315 %
||T1||/||T2|| : 0.0469
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 | | -0.031428 |
| 2 1 | 1 3 | 31 | | 0.018260 |
| 5 6 | 2 1 | 112 | | 0.027647 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 5 11 2 2 | 101 152 | (-) 65509 | -0.469302 |
| 1 1 6 5 | 5 11 1 2 | 116 152 | (+) 65524 | -0.708221 |
| 1 1 6 5 | 5 11 1 2 | 116 152 | (-) 65524 | -0.215438 |
| 6 3 3 5 | 1 8 1 2 | 40 104 | (-) 82610 | 0.332986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9387
Printed all single excitations greater than 0.009362
Printed all double excitations greater than 0.199781
*******************************************************************************
--------------------------
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 0.3402703087 9.2592261064
2 0.9700609607 26.3967015082
3 1.0222453604 27.8167112584
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -196.767874159961849
@@ 3 2 -196.138083508021367
@@ 3 3 -196.085899108316454
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5876 %
Double Excitation Contribution : 3.4124 %
||T1||/||T2|| : 5.3203
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 | | 0.979184 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 11 22 2 2 | 26 161 | 23386 | 0.040354 |
| 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | -0.074550 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | -0.097573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.196558
Printed all double excitations greater than 0.036945
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.3967 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2976 %
Double Excitation Contribution : 4.7024 %
||T1||/||T2|| : 4.5018
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 120 | | 0.969568 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 10 23 2 2 | 105 162 | 23611 | -0.064178 |
| 5 5 7 5 | 2 23 1 2 | 120 162 | 23626 | -0.091762 |
| 5 1 3 5 | 26 22 1 2 | 79 163 | 67093 | 0.048529 |
| 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | 0.091335 |
| 8 1 1 6 | 6 15 3 1 | 22 126 | 84792 | 0.046007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.195241
Printed all double excitations greater than 0.043370
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.8167 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0913 %
Double Excitation Contribution : 99.9087 %
||T1||/||T2|| : 0.0302
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 | | 0.022356 |
| 1 3 | 2 1 | 55 | | 0.008631 |
| 3 1 | 1 3 | 31 | | -0.016049 |
| 5 7 | 2 1 | 120 | | -0.007703 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 26 22 1 2 | 79 163 | 67093 | -0.468913 |
| 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | 0.247495 |
| 8 1 1 6 | 6 15 3 1 | 22 126 | 84792 | 0.773392 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9382
Printed all single excitations greater than 0.006043
Printed all double excitations greater than 0.199909
*******************************************************************************
--------------------------
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 0.3272110706 8.9038661598
2 0.9486824864 25.8149636313
3 0.9854018421 26.8141481268
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -196.780933398106555
@@ 3 2 -196.159461982281954
@@ 3 3 -196.122742626595709
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9653 %
Double Excitation Contribution (+/-): 0.2779 % / 0.7568 %
||T1||/||T2|| : 9.7797
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 | | 0.988495 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | 0.038302 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | 0.042749 |
| 4 5 1 6 | 5 16 3 1 | 21 126 | (+) 41283 | 0.030122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.198963
Printed all double excitations greater than 0.020344
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.8150 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7854 %
Double Excitation Contribution (+/-): 0.3295 % / 0.8851 %
||T1||/||T2|| : 9.0183
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 120 | | 0.978716 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 10 23 2 2 | 105 162 | (-) 23611 | 0.033200 |
| 5 5 7 5 | 2 23 1 2 | 120 162 | (-) 23626 | 0.035733 |
| 4 5 1 6 | 6 16 3 1 | 22 126 | (+) 41284 | 0.022914 |
| 5 1 3 5 | 26 22 1 2 | 79 163 | (-) 67093 | -0.033015 |
| 8 1 1 6 | 6 15 3 1 | 22 126 | (+) 84792 | -0.022177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.198782
Printed all double excitations greater than 0.022042
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.8141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2191 %
Double Excitation Contribution (+/-): 56.3493 % / 43.4315 %
||T1||/||T2|| : 0.0469
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 | | -0.031429 |
| 3 1 | 1 3 | 31 | | 0.018260 |
| 5 7 | 2 1 | 120 | | 0.027647 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 26 22 1 2 | 79 163 | (-) 67093 | -0.215518 |
| 3 1 5 5 | 13 22 1 2 | 94 163 | (-) 67108 | -0.469221 |
| 8 1 1 6 | 6 15 3 1 | 22 126 | (+) 84792 | 0.708221 |
| 8 1 1 6 | 6 15 3 1 | 22 126 | (-) 84792 | 0.333067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9387
Printed all single excitations greater than 0.009362
Printed all double excitations greater than 0.199781
*******************************************************************************
--------------------------
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 0.6276342114 17.0787956709
2 0.6292204703 17.1219599708
3 0.9929723571 27.0201523176
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -196.480510257262381
@@ 4 2 -196.478923998377581
@@ 4 3 -196.115172111654687
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.0788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1278 %
Double Excitation Contribution : 2.8722 %
||T1||/||T2|| : 5.8151
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 | | 0.694839 |
| 7 6 | 1 1 | 71 | | -0.694839 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | 0.054110 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | 0.054110 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | -0.054110 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | -0.054110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.197107
Printed all double excitations greater than 0.033895
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7298 %
Double Excitation Contribution : 3.2702 %
||T1||/||T2|| : 5.4387
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 | | 0.693786 |
| 7 6 | 1 1 | 71 | | 0.693786 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | -0.064412 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | -0.055677 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | -0.055677 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | -0.064412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.196703
Printed all double excitations greater than 0.036167
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.0202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0516 %
Double Excitation Contribution : 99.9484 %
||T1||/||T2|| : 0.0227
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 | | 0.014699 |
| 3 2 | 1 1 | 25 | | 0.014699 |
| 6 7 | 1 1 | 86 | | -0.006173 |
| 7 6 | 1 1 | 71 | | -0.006173 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 9 1 1 | 112 120 | 58502 | 0.786819 |
| 6 1 3 5 | 5 27 1 1 | 44 141 | 76376 | -0.351829 |
| 2 2 7 6 | 14 2 1 1 | 99 170 | 79331 | -0.351829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9312
Printed all single excitations greater than 0.004544
Printed all double excitations greater than 0.199948
*******************************************************************************
--------------------------
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 0.6115795136 16.6419251189
2 0.6270843414 17.0638329458
3 0.9528409173 25.9281202904
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -196.496564955128946
@@ 4 2 -196.481060127307501
@@ 4 3 -196.155303551450260
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1905 %
Double Excitation Contribution (+/-): 0.1766 % / 0.6329 %
||T1||/||T2|| : 11.0694
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 | | 0.701421 |
| 7 6 | 1 1 | 71 | | 0.701421 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | 0.025991 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | 0.021345 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | 0.021345 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | 0.025991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.199189
Printed all double excitations greater than 0.017995
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0709 %
Double Excitation Contribution (+/-): 0.1810 % / 0.7481 %
||T1||/||T2|| : 10.3260
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 | | -0.701795 |
| 7 6 | 1 1 | 71 | | 0.701795 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | 0.031162 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | 0.021850 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | -0.021850 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | -0.031162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.199069
Printed all double excitations greater than 0.019278
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.9281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0365 %
Double Excitation Contribution (+/-): 0.1460 % / 99.8175 %
||T1||/||T2|| : 0.0191
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 | | -0.007655 |
| 3 2 | 1 1 | 25 | | 0.007655 |
| 6 7 | 1 1 | 86 | | 0.010630 |
| 7 6 | 1 1 | 71 | | -0.010630 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 9 1 1 | 112 120 | (-) 58502 | 0.796789 |
| 6 1 3 5 | 5 27 1 1 | 44 141 | (-) 76376 | 0.346614 |
| 2 2 7 6 | 14 2 1 1 | 99 170 | (-) 79331 | -0.346614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9357
Printed all single excitations greater than 0.003821
Printed all double excitations greater than 0.199963
*******************************************************************************
--------------------------
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 0.3522007318 9.5838694329
2 0.3735430846 10.1646243948
3 1.0994041780 29.9163094883
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -196.755943736874201
@@ 5 2 -196.734601384075120
@@ 5 3 -196.008740290752343
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9277 %
Double Excitation Contribution : 3.0723 %
||T1||/||T2|| : 5.6169
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 | | 0.694549 |
| 3 7 | 1 1 | 184 | | -0.694548 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.039666 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.070477 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | 0.039666 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.070477 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.196904
Printed all double excitations greater than 0.035056
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1646 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7041 %
Double Excitation Contribution : 3.2959 %
||T1||/||T2|| : 5.4167
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 | | 0.694188 |
| 3 7 | 1 1 | 184 | | 0.694188 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.050507 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.069566 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | -0.050507 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | -0.069566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.196676
Printed all double excitations greater than 0.036309
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.9163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.6842 %
Double Excitation Contribution : 89.3158 %
||T1||/||T2|| : 0.3459
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 142 | | 0.163400 |
| 5 1 | 1 3 | 57 | | -0.280110 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 15 2 2 1 | 111 112 | 55323 | 0.569475 |
| 2 5 5 6 | 15 3 2 1 | 111 113 | 55469 | 0.277894 |
| 4 5 6 7 | 8 2 1 1 | 119 120 | 77815 | 0.569433 |
| 4 5 6 7 | 8 3 1 1 | 119 121 | 77961 | 0.277873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9530
Printed all single excitations greater than 0.065373
Printed all double excitations greater than 0.189014
*******************************************************************************
--------------------------
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 0.3237594513 8.8099428209
2 0.3431519343 9.3376391264
3 1.0705757137 29.1318470708
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -196.784385017406748
@@ 5 2 -196.764992534415114
@@ 5 3 -196.037568755025291
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1715 %
Double Excitation Contribution (+/-): 0.2499 % / 0.5786 %
||T1||/||T2|| : 10.9406
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 | | 0.699920 |
| 3 7 | 1 1 | 184 | | 0.699920 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | (+) 33279 | -0.021388 |
| 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | 0.020193 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | 0.026206 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | 0.020193 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | 0.026206 |
| 2 7 7 6 | 1 1 1 1 | 86 71 | (+) 88724 | 0.021388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.199170
Printed all double excitations greater than 0.018205
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1030 %
Double Excitation Contribution (+/-): 0.2136 % / 0.6833 %
||T1||/||T2|| : 10.5113
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 | | -0.701662 |
| 3 7 | 1 1 | 184 | | 0.701660 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | -0.026559 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | -0.026281 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | 0.026559 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | 0.026281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.199101
Printed all double excitations greater than 0.018942
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.1318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.2197 %
Double Excitation Contribution (+/-): 0.0993 % / 91.6810 %
||T1||/||T2|| : 0.2993
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 142 | | -0.128097 |
| 1 5 | 2 2 | 143 | | -0.076213 |
| 5 1 | 1 3 | 57 | | -0.243268 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 15 2 2 1 | 111 112 | (-) 55323 | 0.643470 |
| 4 5 6 7 | 8 2 1 1 | 119 120 | (-) 77815 | 0.642654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.057340
Printed all double excitations greater than 0.191604
*******************************************************************************
--------------------------
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 0.3401299189 9.2554059048
2 0.4812984012 13.0967957160
3 1.0262939951 27.9268802143
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -196.768014549794827
@@ 6 2 -196.626846067456114
@@ 6 3 -196.081850473560507
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9849 %
Double Excitation Contribution : 3.0151 %
||T1||/||T2|| : 5.6716
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 | | 0.961456 |
| 1 6 | 2 1 | 113 | | 0.200163 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 7 12 2 2 | 22 151 | 50830 | -0.037886 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | -0.060592 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.082349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.196962
Printed all double excitations greater than 0.034728
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7251 %
Double Excitation Contribution : 3.2749 %
||T1||/||T2|| : 5.4347
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 | | -0.198577 |
| 1 6 | 2 1 | 113 | | 0.959389 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | -0.088144 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | 51155 | -0.067859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.196698
Printed all double excitations greater than 0.036193
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.9269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8414 %
Double Excitation Contribution : 3.1586 %
||T1||/||T2|| : 5.5371
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 3 1 | 114 | | -0.695291 |
| 4 7 | 1 1 | 139 | | -0.695294 |
+-----------------------------------------------------------------------------+
| 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | 0.041339 |
| 6 5 2 6 | 15 26 1 1 | 99 136 | 26829 | -0.041340 |
| 2 5 5 5 | 10 15 1 2 | 91 154 | 51337 | 0.037281 |
| 5 7 2 7 | 22 6 1 1 | 67 188 | 56277 | 0.037281 |
| 7 7 2 5 | 15 9 1 2 | 39 104 | 82609 | -0.041339 |
| 7 5 2 7 | 5 8 1 1 | 29 126 | 84799 | -0.041340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.196816
Printed all double excitations greater than 0.035545
*******************************************************************************
--------------------------
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 0.3226747556 8.7804267487
2 0.4778198931 13.0021406941
3 1.0073671736 27.4118552004
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -196.785469713134091
@@ 6 2 -196.630324575614054
@@ 6 3 -196.100777295140404
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1129 %
Double Excitation Contribution (+/-): 0.2327 % / 0.6544 %
||T1||/||T2|| : 10.5703
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 | | 0.975519 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 4 13 1 2 | 4 152 | (+) 50958 | -0.024120 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | 0.031420 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | 0.036973 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.199111
Printed all double excitations greater than 0.018837
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9834 %
Double Excitation Contribution (+/-): 0.2639 % / 0.7527 %
||T1||/||T2|| : 9.8673
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 | | 0.974908 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 10 14 3 2 | 40 153 | (-) 51140 | 0.040897 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | (+) 51155 | -0.027912 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | (-) 51155 | 0.034876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.198981
Printed all double excitations greater than 0.020166
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.4119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0630 %
Double Excitation Contribution (+/-): 0.2385 % / 0.6985 %
||T1||/||T2|| : 10.2822
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 3 1 | 114 | | 0.700194 |
| 4 7 | 1 1 | 139 | | -0.700144 |
+-----------------------------------------------------------------------------+
| 6 5 2 6 | 15 26 1 1 | 99 136 | (-) 26829 | 0.028514 |
| 7 7 2 5 | 15 9 1 2 | 39 104 | (+) 82609 | 0.025131 |
| 7 7 2 5 | 15 9 1 2 | 39 104 | (-) 82609 | -0.028357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.199061
Printed all double excitations greater than 0.019360
*******************************************************************************
--------------------------
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 0.3401299189 9.2554059036
2 0.4812984012 13.0967957154
3 1.0262939951 27.9268802142
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -196.768014549839393
@@ 7 2 -196.626846067479420
@@ 7 3 -196.081850473561019
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9849 %
Double Excitation Contribution : 3.0151 %
||T1||/||T2|| : 5.6716
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 | | 0.961456 |
| 1 7 | 2 1 | 121 | | 0.200163 |
+-----------------------------------------------------------------------------+
| 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | -0.060592 |
| 1 5 7 5 | 19 22 1 2 | 138 161 | 67006 | -0.037886 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.082349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.196962
Printed all double excitations greater than 0.034728
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7251 %
Double Excitation Contribution : 3.2749 %
||T1||/||T2|| : 5.4347
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 | | -0.198577 |
| 1 7 | 2 1 | 121 | | 0.959389 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 10 25 1 2 | 10 164 | 67316 | -0.067859 |
| 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | -0.088144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.196698
Printed all double excitations greater than 0.036193
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.9269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8414 %
Double Excitation Contribution : 3.1586 %
||T1||/||T2|| : 5.5371
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 3 1 | 122 | | -0.695293 |
| 4 6 | 1 1 | 112 | | 0.695291 |
+-----------------------------------------------------------------------------+
| 6 5 2 7 | 11 7 1 1 | 95 125 | 24647 | 0.041340 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | -0.041339 |
| 5 5 3 5 | 23 26 1 2 | 76 165 | 67528 | 0.037281 |
| 1 5 7 5 | 16 12 1 2 | 135 151 | 65543 | -0.037281 |
| 7 6 2 5 | 7 9 1 2 | 31 104 | 82601 | 0.041339 |
| 8 5 1 6 | 5 16 3 1 | 21 126 | 84791 | 0.041340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.196816
Printed all double excitations greater than 0.035545
*******************************************************************************
--------------------------
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 0.3226747554 8.7804267436
2 0.4778198935 13.0021407041
3 1.0073671723 27.4118551663
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -196.785469713322044
@@ 7 2 -196.630324575244344
@@ 7 3 -196.100777296393687
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1129 %
Double Excitation Contribution (+/-): 0.2327 % / 0.6544 %
||T1||/||T2|| : 10.5703
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 | | 0.975519 |
+-----------------------------------------------------------------------------+
| 2 7 5 6 | 9 7 1 1 | 90 77 | (+) 40094 | 0.024120 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | 0.031420 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | 0.036973 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.199111
Printed all double excitations greater than 0.018837
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9834 %
Double Excitation Contribution (+/-): 0.2639 % / 0.7527 %
||T1||/||T2|| : 9.8673
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 | | 0.974908 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 14 8 3 1 | 44 78 | (+) 40194 | 0.027912 |
| 7 5 1 5 | 10 25 1 2 | 10 164 | (-) 67316 | 0.034876 |
| 7 5 1 5 | 10 25 2 2 | 25 164 | (-) 67331 | 0.040897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.198981
Printed all double excitations greater than 0.020166
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.4119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0630 %
Double Excitation Contribution (+/-): 0.2385 % / 0.6985 %
||T1||/||T2|| : 10.2822
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 3 1 | 122 | | 0.700169 |
| 4 6 | 1 1 | 112 | | 0.700169 |
+-----------------------------------------------------------------------------+
| 6 5 2 7 | 11 7 1 1 | 95 125 | (+) 24647 | 0.025131 |
| 6 5 2 7 | 11 7 1 1 | 95 125 | (-) 24647 | -0.028514 |
| 8 5 1 6 | 5 16 3 1 | 21 126 | (-) 84791 | 0.028357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.199061
Printed all double excitations greater than 0.019360
*******************************************************************************
--------------------------
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 0.3522006871 9.5838682146
2 0.3575821285 9.7303046849
3 1.0808552203 29.4115666755
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -196.755943781646351
@@ 8 2 -196.750562340216618
@@ 8 3 -196.027289248382999
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9277 %
Double Excitation Contribution : 3.0723 %
||T1||/||T2|| : 5.6169
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 | | 0.694549 |
| 3 6 | 1 1 | 71 | | 0.694549 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.059528 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | -0.050614 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | -0.050614 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.059528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.196904
Printed all double excitations greater than 0.035056
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0720 %
Double Excitation Contribution : 2.9280 %
||T1||/||T2|| : 5.7578
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 | | 0.694988 |
| 3 6 | 1 1 | 71 | | -0.694988 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | 0.059582 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | 0.047917 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | -0.047917 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.059582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.197050
Printed all double excitations greater than 0.034223
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.4116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0068 %
Double Excitation Contribution : 99.9932 %
||T1||/||T2|| : 0.0082
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 2 1 | 87 | | -0.002578 |
| 2 7 | 3 1 | 88 | | 0.004474 |
| 3 6 | 2 1 | 72 | | -0.002578 |
| 3 6 | 3 1 | 73 | | 0.004474 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 119 112 | 36125 | 0.602182 |
| 1 8 6 6 | 8 3 1 1 | 119 113 | 36271 | 0.302980 |
| 3 5 5 6 | 15 10 2 1 | 111 120 | 58601 | 0.602168 |
| 3 5 5 6 | 15 11 2 1 | 111 121 | 58747 | 0.302977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9533
Printed all single excitations greater than 0.002000
Printed all double excitations greater than 0.199993
*******************************************************************************
--------------------------
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 0.3431519353 9.3376391526
2 0.3592616298 9.7760062396
3 1.0306388916 28.0451108609
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -196.764992533449657
@@ 8 2 -196.748882838934662
@@ 8 3 -196.077505577111964
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1030 %
Double Excitation Contribution (+/-): 0.2136 % / 0.6833 %
||T1||/||T2|| : 10.5113
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 | | 0.701661 |
| 3 6 | 1 1 | 71 | | 0.701661 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.028177 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.024663 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | 0.024663 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.028177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.199101
Printed all double excitations greater than 0.018942
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0459 %
Double Excitation Contribution (+/-): 0.2281 % / 0.7260 %
||T1||/||T2|| : 10.1887
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 | | -0.702075 |
| 3 6 | 1 1 | 71 | | 0.702075 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.028080 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.025784 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | -0.025784 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | -0.028080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.199044
Printed all double excitations greater than 0.019536
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.0451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0101 %
Double Excitation Contribution (+/-): 90.5309 % / 9.4589 %
||T1||/||T2|| : 0.0101
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 | | -0.006171 |
| 2 7 | 3 1 | 88 | | 0.002763 |
| 3 6 | 1 1 | 71 | | 0.006171 |
| 3 6 | 3 1 | 73 | | -0.002763 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 119 112 | (+) 36125 | -0.912504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9126
Printed all single excitations greater than 0.002015
Printed all double excitations greater than 0.199990
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 : -197.1081444687048929
Iter. 1: Coupled cluster CC3 energy : -197.1207858814682936
Iter. 2: Coupled cluster CC3 energy : -197.1204767906072561
Iter. 3: Coupled cluster CC3 energy : -197.1205992721945677
Iter. 4: Coupled cluster CC3 energy : -197.1206415611684690
Iter. 5: Coupled cluster CC3 energy : -197.1206316226464708
Iter. 6: Coupled cluster CC3 energy : -197.1206315768777984
Iter. 7: Coupled cluster CC3 energy : -197.1206317559985166
Iter. 8: Coupled cluster CC3 energy : -197.1206317184036720
Iter. 9: Coupled cluster CC3 energy : -197.1206317206886922
CC3 energy converged to within 0.10D-07 is -197.120631720689
Final 2-norm of the CC vector function: 1.56294629D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -196.4934467705
Total RSTAR energy: -197.1081444687
Total CC3 energy: -197.1206317207
+--------------------------------------------+
! 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= 1.010904
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6295330193 17.1304648609
2 0.7332224826 19.9519986862
3 0.7365763509 20.0432620851
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -196.491098701392929
@@ 1 2 -196.387409238059433
@@ 1 3 -196.384055369757903
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.1305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7132 %
Double Excitation Contribution : 3.2868 %
||T1||/||T2|| : 5.4245
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | -0.693672 |
| 7 7 | 1 1 | 183 | | 0.693672 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | 0.073134 |
| 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.073134 |
| 2 2 6 6 | 1 1 1 1 | 169 169 | 60380 | 0.036620 |
| 3 3 7 7 | 1 1 1 1 | 184 184 | 63035 | -0.036620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.196686
Printed all double excitations greater than 0.036259
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1940 %
Double Excitation Contribution : 99.8060 %
||T1||/||T2|| : 0.0441
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 | | 0.010163 |
| 3 3 | 1 1 | 97 | | -0.010163 |
| 6 6 | 1 1 | 168 | | -0.029365 |
| 7 7 | 1 1 | 183 | | 0.029365 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 169 169 | 60380 | -0.267756 |
| 3 3 7 7 | 1 1 1 1 | 184 184 | 63035 | 0.267756 |
| 1 1 6 6 | 1 1 1 1 | 112 112 | 72044 | 0.550779 |
| 1 1 6 6 | 2 1 1 1 | 113 112 | 72156 | 0.223457 |
| 1 1 7 7 | 1 1 1 1 | 120 120 | 83707 | -0.550779 |
| 1 1 7 7 | 2 1 1 1 | 121 120 | 83827 | -0.223457 |
| 3 3 6 6 | 1 1 1 1 | 71 71 | 89734 | -0.203063 |
| 2 2 7 7 | 1 1 1 1 | 86 86 | 90919 | 0.203063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.008808
Printed all double excitations greater than 0.199806
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5384 %
Double Excitation Contribution : 5.4616 %
||T1||/||T2|| : 4.1605
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 | | 0.677309 |
| 7 7 | 1 1 | 183 | | 0.677309 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | -0.074401 |
| 7 6 7 6 | 1 1 1 1 | 183 168 | 16821 | -0.117627 |
| 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.074401 |
| 2 2 6 6 | 1 1 1 1 | 169 169 | 60380 | -0.047551 |
| 3 2 7 6 | 1 1 1 1 | 184 169 | 63020 | -0.072271 |
| 3 3 7 7 | 1 1 1 1 | 184 184 | 63035 | -0.047551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.194462
Printed all double excitations greater than 0.046740
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= 0.736576
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.629390 17.126564
2 0.736239 20.034071
3 0.754396 20.528164
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= 0.754396
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.629400 17.126852
2 0.736262 20.034702
3 0.753158 20.494464
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= 0.753158
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.629398 17.126796
2 0.736257 20.034574
3 0.753240 20.496698
Converged root to diff. -0.000082 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -196.367391908726717
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.1268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8134 %
Double Excitation Contribution : 3.1866 %
||T1||/||T2|| : 5.5120
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 | | -0.694038 |
| 7 7 | 1 1 | 183 | | 0.694038 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | 0.072101 |
| 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.072101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.196788
Printed all double excitations greater than 0.035702
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1516 %
Double Excitation Contribution : 4.8484 %
||T1||/||T2|| : 4.4300
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 | | 0.679581 |
| 7 7 | 1 1 | 183 | | 0.679581 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | -0.073155 |
| 7 6 7 6 | 1 1 1 1 | 183 168 | 16821 | -0.114583 |
| 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.073155 |
| 3 2 7 6 | 1 1 1 1 | 184 169 | 63020 | -0.056343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.195091
Printed all double excitations greater than 0.044038
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4967 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1375 %
Double Excitation Contribution : 99.8625 %
||T1||/||T2|| : 0.0371
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 | | 0.010655 |
| 3 3 | 1 1 | 97 | | -0.010655 |
| 6 6 | 1 1 | 168 | | -0.023874 |
| 7 7 | 1 1 | 183 | | 0.023874 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 169 169 | 60380 | -0.268299 |
| 3 3 7 7 | 1 1 1 1 | 184 184 | 63035 | 0.268299 |
| 1 1 6 6 | 1 1 1 1 | 112 112 | 72044 | 0.548403 |
| 1 1 6 6 | 2 1 1 1 | 113 112 | 72156 | 0.229743 |
| 1 1 7 7 | 1 1 1 1 | 120 120 | 83707 | -0.548403 |
| 1 1 7 7 | 2 1 1 1 | 121 120 | 83827 | -0.229743 |
| 3 3 6 6 | 1 1 1 1 | 71 71 | 89734 | -0.202185 |
| 2 2 7 7 | 1 1 1 1 | 86 86 | 90919 | 0.202185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.007415
Printed all double excitations greater than 0.199862
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= 0.736257
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.629392 17.126629
2 0.736238 20.034061
Converged root to diff. 0.000019 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -196.384393518155036
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.1266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8178 %
Double Excitation Contribution : 3.1822 %
||T1||/||T2|| : 5.5159
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 | | -0.694054 |
| 7 7 | 1 1 | 183 | | 0.694054 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | 0.072027 |
| 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.072027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.196792
Printed all double excitations greater than 0.035677
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1778 %
Double Excitation Contribution : 4.8222 %
||T1||/||T2|| : 4.4427
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 | | 0.679678 |
| 7 7 | 1 1 | 183 | | 0.679678 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | -0.073059 |
| 7 6 7 6 | 1 1 1 1 | 183 168 | 16821 | -0.114386 |
| 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.073059 |
| 3 2 7 6 | 1 1 1 1 | 184 169 | 63020 | -0.055520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.195118
Printed all double excitations greater than 0.043919
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.629392
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.629337 17.125121
Converged root to diff. 0.000055 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -196.491295081559514
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.1251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8517 %
Double Excitation Contribution : 3.1483 %
||T1||/||T2|| : 5.5464
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 | | -0.694177 |
| 7 7 | 1 1 | 183 | | 0.694177 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | 0.071637 |
| 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.071637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.196826
Printed all double excitations greater than 0.035487
--------------------------
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= 1.072527
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5933483079 16.1458287777
2 0.6136338263 16.6978258118
3 0.7757397880 21.1089534186
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -196.527283412746414
@@ 1 2 -196.506997894385989
@@ 1 3 -196.344891932673107
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0464 %
Double Excitation Contribution (+/-): 0.5801 % / 0.3735 %
||T1||/||T2|| : 10.1914
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 | | 0.697008 |
| 7 7 | 1 1 | 183 | | 0.697008 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | -0.052130 |
| 3 2 7 6 | 1 1 1 1 | 184 169 | (+) 63020 | -0.027048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.199044
Printed all double excitations greater than 0.019531
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6978 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8402 %
Double Excitation Contribution (+/-): 0.2196 % / 0.9402 %
||T1||/||T2|| : 9.2316
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 | | -0.700124 |
| 7 7 | 1 1 | 183 | | 0.700124 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | 0.060563 |
| 3 2 7 6 | 1 1 1 1 | 184 169 | (-) 63020 | 0.032373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.198837
Printed all double excitations greater than 0.021539
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.1090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1890 %
Double Excitation Contribution (+/-): 98.6313 % / 0.1797 %
||T1||/||T2|| : 0.1097
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 | | 0.073785 |
| 7 7 | 1 1 | 183 | | 0.073785 |
+-----------------------------------------------------------------------------+
| 3 2 7 6 | 1 1 1 1 | 184 169 | (+) 63020 | 0.981838 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.021808
Printed all double excitations greater than 0.198807
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= 0.775740
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.592845 16.132140
2 0.613269 16.687907
3 0.804523 21.892181
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= 0.804523
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.592887 16.133277
2 0.613305 16.688865
3 0.802047 21.824808
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= 0.802047
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.592880 16.133089
2 0.613298 16.688676
3 0.802262 21.830648
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= 0.802262
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.592881 16.133105
2 0.613298 16.688692
3 0.802243 21.830142
Converged root to diff. 0.000019 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -196.318388750187921
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0835 %
Double Excitation Contribution (+/-): 0.5461 % / 0.3704 %
||T1||/||T2|| : 10.3976
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 | | 0.697135 |
| 7 7 | 1 1 | 183 | | 0.697135 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | -0.050850 |
| 3 2 7 6 | 1 1 1 1 | 184 169 | (+) 63020 | -0.023654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.199081
Printed all double excitations greater than 0.019147
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8868 %
Double Excitation Contribution (+/-): 0.2163 % / 0.8969 %
||T1||/||T2|| : 9.4251
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 | | -0.700296 |
| 7 7 | 1 1 | 183 | | 0.700296 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | 0.059332 |
| 3 2 7 6 | 1 1 1 1 | 184 169 | (-) 63020 | 0.028919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.198884
Printed all double excitations greater than 0.021102
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.8301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8818 %
Double Excitation Contribution (+/-): 98.9285 % / 0.1896 %
||T1||/||T2|| : 0.0943
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 | | -0.023268 |
| 3 3 | 1 1 | 97 | | -0.023268 |
| 6 6 | 1 1 | 168 | | 0.061902 |
| 7 7 | 1 1 | 183 | | 0.061902 |
+-----------------------------------------------------------------------------+
| 3 2 7 6 | 1 1 1 1 | 184 169 | (+) 63020 | 0.982515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.018781
Printed all double excitations greater than 0.199116
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= 0.613298
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.592612 16.125794
2 0.613097 16.683225
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= 0.613097
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.592612 16.125780
2 0.613097 16.683211
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -196.507534982588425
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1024 %
Double Excitation Contribution (+/-): 0.5294 % / 0.3682 %
||T1||/||T2|| : 10.5075
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 | | 0.697201 |
| 7 7 | 1 1 | 183 | | 0.697201 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | -0.050127 |
| 3 2 7 6 | 1 1 1 1 | 184 169 | (+) 63020 | -0.022075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.199100
Printed all double excitations greater than 0.018948
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9109 %
Double Excitation Contribution (+/-): 0.2143 % / 0.8748 %
||T1||/||T2|| : 9.5301
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 | | -0.700384 |
| 7 7 | 1 1 | 183 | | 0.700384 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | 0.058537 |
| 3 2 7 6 | 1 1 1 1 | 184 169 | (-) 63020 | 0.027369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.198908
Printed all double excitations greater than 0.020872
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.592612
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.592588 16.125149
Converged root to diff. 0.000023 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -196.528043396327689
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1038 %
Double Excitation Contribution (+/-): 0.5283 % / 0.3679 %
||T1||/||T2|| : 10.5160
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 | | 0.697208 |
| 7 7 | 1 1 | 183 | | 0.697208 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | -0.050061 |
| 3 2 7 6 | 1 1 1 1 | 184 169 | (+) 63020 | -0.022028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.199102
Printed all double excitations greater than 0.018933
*******************************************************************************
--------------------------
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= 1.022245
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3421053444 9.3091599659
2 0.7326926328 19.9375807394
3 0.8678694362 23.6159286717
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -196.778526376319576
@@ 2 2 -196.387939087871501
@@ 2 3 -196.252762284519491
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7060 %
Double Excitation Contribution : 5.2940 %
||T1||/||T2|| : 4.2296
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 | | 0.969463 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 11 11 1 2 | 56 150 | 21810 | 0.048104 |
| 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | -0.131372 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | -0.107359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.194634
Printed all double excitations greater than 0.046017
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0618 %
Double Excitation Contribution : 99.9382 %
||T1||/||T2|| : 0.0249
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 | | 0.016411 |
| 5 6 | 1 1 | 111 | | 0.014430 |
| 5 6 | 2 1 | 112 | | -0.009841 |
+-----------------------------------------------------------------------------+
| 1 1 6 5 | 5 11 1 2 | 116 152 | 65524 | -0.584958 |
| 6 3 3 5 | 1 8 1 2 | 40 104 | 82610 | 0.746295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9485
Printed all single excitations greater than 0.004970
Printed all double excitations greater than 0.199938
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.6159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.6455 %
Double Excitation Contribution : 97.3545 %
||T1||/||T2|| : 0.1648
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 | | 0.042521 |
| 5 6 | 2 1 | 112 | | -0.152979 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | -0.655538 |
| 1 1 6 5 | 5 11 1 2 | 116 152 | 65524 | -0.479003 |
| 6 3 3 5 | 1 8 1 2 | 40 104 | 82610 | -0.415489 |
| 7 1 2 7 | 6 7 1 1 | 30 126 | 84800 | 0.238965 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9561
Printed all single excitations greater than 0.032530
Printed all double excitations greater than 0.197337
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= 0.867869
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.341684 9.297708
2 0.747637 20.344245
3 0.880337 23.955196
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= 0.880337
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.341717 9.298604
2 0.746505 20.313444
3 0.879394 23.929540
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= 0.879394
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.341714 9.298513
2 0.746591 20.315771
3 0.879466 23.931496
Converged root to diff. -0.000072 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -196.241165392971226
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8463 %
Double Excitation Contribution : 5.1537 %
||T1||/||T2|| : 4.2899
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 | | 0.970186 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 11 11 1 2 | 56 150 | 21810 | 0.047682 |
| 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | -0.129015 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | -0.104857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.194778
Printed all double excitations greater than 0.045404
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0586 %
Double Excitation Contribution : 99.9414 %
||T1||/||T2|| : 0.0242
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 | | 0.016453 |
| 1 2 | 2 1 | 47 | | 0.004914 |
| 5 6 | 1 1 | 111 | | 0.013191 |
| 5 6 | 2 1 | 112 | | -0.009839 |
+-----------------------------------------------------------------------------+
| 1 1 6 5 | 5 11 1 2 | 116 152 | 65524 | -0.578149 |
| 6 3 3 5 | 1 8 1 2 | 40 104 | 82610 | 0.748523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9461
Printed all single excitations greater than 0.004843
Printed all double excitations greater than 0.199941
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.9315 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.2793 %
Double Excitation Contribution : 96.7207 %
||T1||/||T2|| : 0.1841
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 | | 0.044389 |
| 5 6 | 2 1 | 112 | | -0.171637 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | -0.659154 |
| 1 1 6 5 | 5 11 1 2 | 116 152 | 65524 | -0.477483 |
| 6 3 3 5 | 1 8 1 2 | 40 104 | 82610 | -0.409836 |
| 7 1 2 7 | 6 7 1 1 | 30 126 | 84800 | 0.228174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.036218
Printed all double excitations greater than 0.196693
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= 0.746591
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.341400 9.289970
2 0.758049 20.627573
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= 0.758049
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.341427 9.290708
2 0.757110 20.602006
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= 0.757110
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.341424 9.290625
2 0.757186 20.604075
Converged root to diff. -0.000076 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -196.363445857337524
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9495 %
Double Excitation Contribution : 5.0505 %
||T1||/||T2|| : 4.3359
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 | | 0.970719 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 11 11 1 2 | 56 150 | 21810 | 0.047354 |
| 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | -0.127255 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | -0.103010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.194884
Printed all double excitations greater than 0.044947
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.6041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0567 %
Double Excitation Contribution : 99.9433 %
||T1||/||T2|| : 0.0238
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 | | 0.016500 |
| 1 2 | 2 1 | 47 | | 0.004997 |
| 5 6 | 1 1 | 111 | | 0.012324 |
| 5 6 | 2 1 | 112 | | -0.009816 |
+-----------------------------------------------------------------------------+
| 1 1 6 5 | 5 11 1 2 | 116 152 | 65524 | -0.573002 |
| 6 3 3 5 | 1 8 1 2 | 40 104 | 82610 | 0.750156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9443
Printed all single excitations greater than 0.004761
Printed all double excitations greater than 0.199943
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.341424
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.340661 9.269855
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.340661
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.340659 9.269804
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -196.779972695751326
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2185 %
Double Excitation Contribution : 4.7815 %
||T1||/||T2|| : 4.4625
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 | | 0.972108 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 11 11 1 2 | 56 150 | 21810 | 0.046438 |
| 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | -0.122576 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | -0.098176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.195160
Printed all double excitations greater than 0.043734
*******************************************************************************
--------------------------
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= 0.985402
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3302120205 8.9855261601
2 0.7180472349 19.5390591888
3 0.7571972645 20.6043856867
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -196.790419700205547
@@ 2 2 -196.402584485824462
@@ 2 3 -196.363434456201560
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3644 %
Double Excitation Contribution (+/-): 0.4504 % / 1.1852 %
||T1||/||T2|| : 7.7551
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 | | 0.985388 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | 0.058718 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (+) 21853 | -0.045147 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | 0.054454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.198358
Printed all double excitations greater than 0.025578
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0546 %
Double Excitation Contribution (+/-): 88.8369 % / 11.1085 %
||T1||/||T2|| : 0.0234
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.005242 |
| 5 6 | 1 1 | 111 | | 0.015006 |
| 5 6 | 2 1 | 112 | | -0.016122 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 7 13 2 2 | 22 154 | (+) 65722 | -0.224848 |
| 2 1 5 5 | 5 11 2 2 | 101 152 | (-) 65509 | -0.223722 |
| 1 1 6 5 | 5 11 1 2 | 116 152 | (+) 65524 | -0.903598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.004674
Printed all double excitations greater than 0.199945
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.6044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5542 %
Double Excitation Contribution (+/-): 10.9230 % / 88.5228 %
||T1||/||T2|| : 0.0747
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 | | -0.059549 |
| 5 6 | 1 1 | 111 | | -0.022772 |
| 5 6 | 2 1 | 112 | | 0.033912 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 5 11 2 2 | 101 152 | (-) 65509 | -0.621393 |
| 1 1 6 5 | 5 11 1 2 | 116 152 | (+) 65524 | 0.316883 |
| 1 1 6 5 | 5 11 1 2 | 116 152 | (-) 65524 | -0.346898 |
| 6 3 3 5 | 1 8 1 2 | 40 104 | (-) 82610 | 0.501351 |
| 7 1 2 7 | 6 7 1 1 | 30 126 | (-) 84800 | -0.227372 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.014889
Printed all double excitations greater than 0.199445
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= 0.757197
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.329532 8.967029
2 0.737255 20.061742
3 0.775336 21.097967
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= 0.775336
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.329584 8.968430
2 0.735860 20.023780
3 0.774012 21.061942
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= 0.774012
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.329575 8.968201
2 0.735963 20.026568
3 0.774109 21.064576
Converged root to diff. -0.000097 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -196.346522782181836
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4289 %
Double Excitation Contribution (+/-): 0.4310 % / 1.1401 %
||T1||/||T2|| : 7.9152
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 | | 0.985718 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | 0.057103 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (+) 21853 | -0.043464 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | 0.052785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.198423
Printed all double excitations greater than 0.025068
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0512 %
Double Excitation Contribution (+/-): 86.8189 % / 13.1299 %
||T1||/||T2|| : 0.0226
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.005738 |
| 5 6 | 1 1 | 111 | | 0.013295 |
| 5 6 | 2 1 | 112 | | -0.016685 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 7 13 2 2 | 22 154 | (+) 65722 | -0.225878 |
| 2 1 5 5 | 5 11 2 2 | 101 152 | (-) 65509 | -0.243948 |
| 1 1 6 5 | 5 11 1 2 | 116 152 | (+) 65524 | -0.891742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.004523
Printed all double excitations greater than 0.199949
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0646 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6060 %
Double Excitation Contribution (+/-): 12.9236 % / 86.4705 %
||T1||/||T2|| : 0.0781
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 | | -0.061644 |
| 5 6 | 1 1 | 111 | | -0.021794 |
| 5 6 | 2 1 | 112 | | 0.037791 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 5 11 2 2 | 101 152 | (-) 65509 | -0.617990 |
| 1 1 6 5 | 5 11 1 2 | 116 152 | (+) 65524 | 0.344089 |
| 1 1 6 5 | 5 11 1 2 | 116 152 | (-) 65524 | -0.337482 |
| 6 3 3 5 | 1 8 1 2 | 40 104 | (-) 82610 | 0.496006 |
| 7 1 2 7 | 6 7 1 1 | 30 126 | (-) 84800 | -0.216040 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.015569
Printed all double excitations greater than 0.199393
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= 0.735963
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.329477 8.965533
2 0.738863 20.105489
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= 0.738863
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.329495 8.966020
2 0.738645 20.099558
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= 0.738645
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.329494 8.965984
2 0.738662 20.100004
Converged root to diff. -0.000016 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -196.381970159352989
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4392 %
Double Excitation Contribution (+/-): 0.4279 % / 1.1329 %
||T1||/||T2|| : 7.9417
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 | | 0.985772 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | 0.056846 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (+) 21853 | -0.043200 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | 0.052516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.198433
Printed all double excitations greater than 0.024986
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0508 %
Double Excitation Contribution (+/-): 86.4818 % / 13.4675 %
||T1||/||T2|| : 0.0225
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.005826 |
| 5 6 | 1 1 | 111 | | 0.013048 |
| 5 6 | 2 1 | 112 | | -0.016765 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 7 13 2 2 | 22 154 | (+) 65722 | -0.225993 |
| 2 1 5 5 | 5 11 2 2 | 101 152 | (-) 65509 | -0.247231 |
| 1 1 6 5 | 5 11 1 2 | 116 152 | (+) 65524 | -0.889769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9510
Printed all single excitations greater than 0.004506
Printed all double excitations greater than 0.199949
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.329494
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.328607 8.941853
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.328607
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.328603 8.941743
Converged root to diff. 0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -196.792028716468735
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5255 %
Double Excitation Contribution (+/-): 0.4024 % / 1.0720 %
||T1||/||T2|| : 8.1744
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 | | 0.986217 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | 0.054616 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (+) 21853 | -0.040931 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | 0.050228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.198520
Printed all double excitations greater than 0.024286
*******************************************************************************
--------------------------
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= 1.022245
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3421053444 9.3091599659
2 0.7326926328 19.9375807396
3 0.8678694362 23.6159286719
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -196.778526376320514
@@ 3 2 -196.387939087863657
@@ 3 3 -196.252762284512670
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7060 %
Double Excitation Contribution : 5.2940 %
||T1||/||T2|| : 4.2296
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 | | 0.969463 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 11 22 2 2 | 26 161 | 23386 | 0.048104 |
| 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | -0.107359 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | -0.131372 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.194634
Printed all double excitations greater than 0.046017
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0618 %
Double Excitation Contribution : 99.9382 %
||T1||/||T2|| : 0.0249
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 | | 0.016411 |
| 5 7 | 1 1 | 119 | | 0.014430 |
| 5 7 | 2 1 | 120 | | -0.009841 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 26 22 1 2 | 79 163 | 67093 | -0.584958 |
| 8 1 1 6 | 6 15 3 1 | 22 126 | 84792 | 0.746295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9485
Printed all single excitations greater than 0.004970
Printed all double excitations greater than 0.199938
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.6159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.6455 %
Double Excitation Contribution : 97.3545 %
||T1||/||T2|| : 0.1648
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 | | 0.042521 |
| 5 7 | 2 1 | 120 | | -0.152979 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 26 22 1 2 | 79 163 | 67093 | -0.479006 |
| 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | -0.655536 |
| 7 2 2 5 | 8 8 1 2 | 32 104 | 82602 | 0.238962 |
| 8 1 1 6 | 6 15 3 1 | 22 126 | 84792 | -0.415492 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9561
Printed all single excitations greater than 0.032530
Printed all double excitations greater than 0.197337
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= 0.867869
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.341684 9.297708
2 0.747637 20.344245
3 0.880337 23.955196
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= 0.880337
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.341717 9.298604
2 0.746505 20.313444
3 0.879394 23.929540
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= 0.879394
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.341714 9.298513
2 0.746591 20.315771
3 0.879466 23.931496
Converged root to diff. -0.000072 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -196.241165392971141
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8463 %
Double Excitation Contribution : 5.1537 %
||T1||/||T2|| : 4.2899
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 | | 0.970186 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 11 22 2 2 | 26 161 | 23386 | 0.047682 |
| 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | -0.104857 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | -0.129015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.194778
Printed all double excitations greater than 0.045404
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0586 %
Double Excitation Contribution : 99.9414 %
||T1||/||T2|| : 0.0242
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 | | 0.016453 |
| 1 3 | 2 1 | 55 | | 0.004914 |
| 5 7 | 1 1 | 119 | | 0.013191 |
| 5 7 | 2 1 | 120 | | -0.009839 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 26 22 1 2 | 79 163 | 67093 | -0.578149 |
| 8 1 1 6 | 6 15 3 1 | 22 126 | 84792 | 0.748523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9461
Printed all single excitations greater than 0.004843
Printed all double excitations greater than 0.199941
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.9315 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.2793 %
Double Excitation Contribution : 96.7207 %
||T1||/||T2|| : 0.1841
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 | | 0.044389 |
| 5 7 | 2 1 | 120 | | -0.171637 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 26 22 1 2 | 79 163 | 67093 | -0.477485 |
| 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | -0.659152 |
| 7 2 2 5 | 8 8 1 2 | 32 104 | 82602 | 0.228172 |
| 8 1 1 6 | 6 15 3 1 | 22 126 | 84792 | -0.409838 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.036218
Printed all double excitations greater than 0.196693
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= 0.746591
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.341400 9.289970
2 0.758049 20.627573
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= 0.758049
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.341427 9.290708
2 0.757110 20.602006
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= 0.757110
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.341424 9.290625
2 0.757186 20.604075
Converged root to diff. -0.000076 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -196.363445857337240
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9495 %
Double Excitation Contribution : 5.0505 %
||T1||/||T2|| : 4.3359
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 | | 0.970719 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 11 22 2 2 | 26 161 | 23386 | 0.047354 |
| 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | -0.103010 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | -0.127255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.194884
Printed all double excitations greater than 0.044947
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.6041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0567 %
Double Excitation Contribution : 99.9433 %
||T1||/||T2|| : 0.0238
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 | | 0.016500 |
| 1 3 | 2 1 | 55 | | 0.004997 |
| 5 7 | 1 1 | 119 | | 0.012324 |
| 5 7 | 2 1 | 120 | | -0.009816 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 26 22 1 2 | 79 163 | 67093 | -0.573002 |
| 8 1 1 6 | 6 15 3 1 | 22 126 | 84792 | 0.750156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9443
Printed all single excitations greater than 0.004761
Printed all double excitations greater than 0.199943
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.341424
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.340661 9.269855
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.340661
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.340659 9.269804
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -196.779972695751297
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2185 %
Double Excitation Contribution : 4.7815 %
||T1||/||T2|| : 4.4625
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 | | 0.972108 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 11 22 2 2 | 26 161 | 23386 | 0.046438 |
| 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | -0.098176 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | -0.122576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.195160
Printed all double excitations greater than 0.043734
*******************************************************************************
--------------------------
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= 0.985402
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3302120177 8.9855260838
2 0.7180472343 19.5390591727
3 0.7571972643 20.6043856805
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -196.790419703008666
@@ 3 2 -196.402584486416288
@@ 3 3 -196.363434456430497
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3644 %
Double Excitation Contribution (+/-): 0.4504 % / 1.1852 %
||T1||/||T2|| : 7.7551
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 | | 0.985388 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | 0.054454 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | 0.058718 |
| 4 5 1 6 | 5 16 3 1 | 21 126 | (+) 41283 | 0.045147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.198358
Printed all double excitations greater than 0.025578
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0546 %
Double Excitation Contribution (+/-): 88.8369 % / 11.1085 %
||T1||/||T2|| : 0.0234
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.005241 |
| 5 7 | 1 1 | 119 | | 0.015006 |
| 5 7 | 2 1 | 120 | | -0.016122 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 13 22 1 2 | 94 163 | (-) 67108 | -0.223713 |
| 8 1 1 6 | 6 15 3 1 | 22 126 | (+) 84792 | 0.903598 |
| 8 1 1 6 | 7 15 3 1 | 23 126 | (+) 84793 | 0.224848 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.004674
Printed all double excitations greater than 0.199945
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.6044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5542 %
Double Excitation Contribution (+/-): 10.9230 % / 88.5228 %
||T1||/||T2|| : 0.0747
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 | | -0.059549 |
| 5 7 | 1 1 | 119 | | -0.022772 |
| 5 7 | 2 1 | 120 | | 0.033912 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 26 22 1 2 | 79 163 | (-) 67093 | -0.347027 |
| 3 1 5 5 | 13 22 1 2 | 94 163 | (-) 67108 | -0.621264 |
| 7 2 2 5 | 8 8 1 2 | 32 104 | (-) 82602 | -0.227243 |
| 8 1 1 6 | 6 15 3 1 | 22 126 | (+) 84792 | -0.316883 |
| 8 1 1 6 | 6 15 3 1 | 22 126 | (-) 84792 | 0.501480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.014889
Printed all double excitations greater than 0.199445
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= 0.757197
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.329532 8.967029
2 0.737255 20.061742
3 0.775336 21.097967
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= 0.775336
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.329584 8.968430
2 0.735860 20.023780
3 0.774012 21.061942
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= 0.774012
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.329575 8.968201
2 0.735963 20.026568
3 0.774109 21.064576
Converged root to diff. -0.000097 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -196.346522782095491
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4289 %
Double Excitation Contribution (+/-): 0.4310 % / 1.1401 %
||T1||/||T2|| : 7.9152
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 | | 0.985718 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | 0.052785 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | 0.057103 |
| 4 5 1 6 | 5 16 3 1 | 21 126 | (+) 41283 | 0.043464 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.198423
Printed all double excitations greater than 0.025068
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0512 %
Double Excitation Contribution (+/-): 86.8189 % / 13.1299 %
||T1||/||T2|| : 0.0226
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.005738 |
| 5 7 | 1 1 | 119 | | 0.013295 |
| 5 7 | 2 1 | 120 | | -0.016685 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 13 22 1 2 | 94 163 | (-) 67108 | -0.243943 |
| 8 1 1 6 | 6 15 3 1 | 22 126 | (+) 84792 | 0.891742 |
| 8 1 1 6 | 7 15 3 1 | 23 126 | (+) 84793 | 0.225878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.004523
Printed all double excitations greater than 0.199949
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0646 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6060 %
Double Excitation Contribution (+/-): 12.9236 % / 86.4705 %
||T1||/||T2|| : 0.0781
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 | | -0.061644 |
| 5 7 | 1 1 | 119 | | -0.021794 |
| 5 7 | 2 1 | 120 | | 0.037791 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 26 22 1 2 | 79 163 | (-) 67093 | -0.337618 |
| 3 1 5 5 | 13 22 1 2 | 94 163 | (-) 67108 | -0.617854 |
| 7 2 2 5 | 8 8 1 2 | 32 104 | (-) 82602 | -0.215905 |
| 8 1 1 6 | 6 15 3 1 | 22 126 | (+) 84792 | -0.344089 |
| 8 1 1 6 | 6 15 3 1 | 22 126 | (-) 84792 | 0.496141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.015569
Printed all double excitations greater than 0.199393
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= 0.735963
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.329477 8.965533
2 0.738863 20.105489
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= 0.738863
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.329495 8.966020
2 0.738645 20.099558
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= 0.738645
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.329494 8.965984
2 0.738662 20.100004
Converged root to diff. -0.000016 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -196.381970159341222
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4392 %
Double Excitation Contribution (+/-): 0.4279 % / 1.1329 %
||T1||/||T2|| : 7.9417
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 | | 0.985772 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | 0.052516 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | 0.056846 |
| 4 5 1 6 | 5 16 3 1 | 21 126 | (+) 41283 | 0.043200 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.198433
Printed all double excitations greater than 0.024986
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0508 %
Double Excitation Contribution (+/-): 86.4818 % / 13.4675 %
||T1||/||T2|| : 0.0225
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.005826 |
| 5 7 | 1 1 | 119 | | 0.013048 |
| 5 7 | 2 1 | 120 | | -0.016765 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 13 22 1 2 | 94 163 | (-) 67108 | -0.247231 |
| 8 1 1 6 | 6 15 3 1 | 22 126 | (+) 84792 | 0.889769 |
| 8 1 1 6 | 7 15 3 1 | 23 126 | (+) 84793 | 0.225993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9510
Printed all single excitations greater than 0.004506
Printed all double excitations greater than 0.199949
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.329494
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.328607 8.941853
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.328607
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.328603 8.941743
Converged root to diff. 0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -196.792028716468934
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5255 %
Double Excitation Contribution (+/-): 0.4024 % / 1.0720 %
||T1||/||T2|| : 8.1744
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 | | 0.986217 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | 0.050228 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | 0.054616 |
| 4 5 1 6 | 5 16 3 1 | 21 126 | (+) 41283 | 0.040931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.198520
Printed all double excitations greater than 0.024286
*******************************************************************************
--------------------------
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= 0.992972
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6288373474 17.1115346661
2 0.6295241254 17.1302228459
3 0.7347619249 19.9938890403
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -196.491794373273109
@@ 4 2 -196.491107595280084
@@ 4 3 -196.385869795824306
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.1115 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9087 %
Double Excitation Contribution : 4.0913 %
||T1||/||T2|| : 4.8417
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 | | 0.690408 |
| 7 6 | 1 1 | 71 | | -0.690408 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | 0.067440 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | 0.067440 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | -0.067440 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | -0.067440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.195866
Printed all double excitations greater than 0.040454
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3237 %
Double Excitation Contribution : 4.6763 %
||T1||/||T2|| : 4.5149
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 | | 0.688672 |
| 7 6 | 1 1 | 71 | | 0.688672 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | -0.077622 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | -0.067430 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | -0.067430 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | -0.077622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.195268
Printed all double excitations greater than 0.043249
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9939 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1017 %
Double Excitation Contribution : 99.8983 %
||T1||/||T2|| : 0.0319
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.007509 |
| 3 2 | 1 1 | 25 | | 0.007509 |
| 6 7 | 1 1 | 86 | | -0.021213 |
| 7 6 | 1 1 | 71 | | -0.021213 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 9 1 1 | 112 120 | 58502 | 0.809434 |
| 6 1 3 5 | 5 27 1 1 | 44 141 | 76376 | -0.346066 |
| 2 2 7 6 | 14 2 1 1 | 99 170 | 79331 | -0.346066 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9464
Printed all single excitations greater than 0.006379
Printed all double excitations greater than 0.199898
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= 0.734762
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.628576 17.104433
2 0.629389 17.126550
3 0.754522 20.531595
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= 0.754522
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.628597 17.105007
2 0.629401 17.126874
3 0.753149 20.494238
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= 0.753149
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.628596 17.104961
2 0.629400 17.126844
3 0.753245 20.496851
Converged root to diff. -0.000096 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -196.367386270364335
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.1050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0351 %
Double Excitation Contribution : 3.9649 %
||T1||/||T2|| : 4.9215
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 | | 0.690869 |
| 7 6 | 1 1 | 71 | | -0.690869 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | 0.066397 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | 0.066397 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | -0.066397 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | -0.066397 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.195995
Printed all double excitations greater than 0.039824
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4818 %
Double Excitation Contribution : 4.5182 %
||T1||/||T2|| : 4.5970
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 | | 0.689248 |
| 7 6 | 1 1 | 71 | | 0.689248 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | -0.076584 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | -0.066626 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | -0.066626 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | -0.076584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.195430
Printed all double excitations greater than 0.042512
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0745 %
Double Excitation Contribution : 99.9255 %
||T1||/||T2|| : 0.0273
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 | | 0.007847 |
| 3 2 | 1 1 | 25 | | 0.007847 |
| 6 7 | 1 1 | 86 | | -0.017579 |
| 7 6 | 1 1 | 71 | | -0.017579 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 9 1 1 | 112 120 | 58502 | 0.807750 |
| 6 1 3 5 | 5 27 1 1 | 44 141 | 76376 | -0.346444 |
| 2 2 7 6 | 14 2 1 1 | 99 170 | 79331 | -0.346444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9451
Printed all single excitations greater than 0.005460
Printed all double excitations greater than 0.199925
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= 0.629400
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.628482 17.101870
2 0.629337 17.125121
Converged root to diff. 0.000063 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -196.491295073505512
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.1019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0887 %
Double Excitation Contribution : 3.9113 %
||T1||/||T2|| : 4.9565
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 | | 0.691063 |
| 7 6 | 1 1 | 71 | | -0.691063 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | 0.065892 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | 0.065892 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | -0.065892 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | -0.065892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.196050
Printed all double excitations greater than 0.039554
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5470 %
Double Excitation Contribution : 4.4530 %
||T1||/||T2|| : 4.6322
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 | | 0.689485 |
| 7 6 | 1 1 | 71 | | 0.689485 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | -0.076091 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | -0.066216 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | -0.066216 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | -0.076091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.195496
Printed all double excitations greater than 0.042204
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.628482
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.628481 17.101841
Converged root to diff. 0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -196.492150615999719
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.1018 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0887 %
Double Excitation Contribution : 3.9113 %
||T1||/||T2|| : 4.9565
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 | | 0.691063 |
| 7 6 | 1 1 | 71 | | -0.691063 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | 0.065892 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | 0.065892 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | -0.065892 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | -0.065892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.196050
Printed all double excitations greater than 0.039554
*******************************************************************************
--------------------------
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= 0.952841
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6134801021 16.6936427636
2 0.6278336681 17.0842231624
3 0.6884408611 18.7334287784
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -196.507151618582668
@@ 4 2 -196.492798052596783
@@ 4 3 -196.432190859544818
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8632 %
Double Excitation Contribution (+/-): 0.2180 % / 0.9188 %
||T1||/||T2|| : 9.3254
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 | | 0.700208 |
| 7 6 | 1 1 | 71 | | 0.700208 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | 0.032963 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | 0.027008 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | 0.027008 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | 0.032963 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.198860
Printed all double excitations greater than 0.021325
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6361 %
Double Excitation Contribution (+/-): 0.2252 % / 1.1387 %
||T1||/||T2|| : 8.5041
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 | | -0.700209 |
| 7 6 | 1 1 | 71 | | 0.700209 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | -0.023515 |
| 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | 0.038326 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | 0.026576 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | -0.026576 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | -0.038326 |
| 6 1 3 5 | 5 27 1 1 | 44 141 | (-) 76376 | 0.026356 |
| 2 2 7 6 | 14 2 1 1 | 99 170 | (-) 79331 | -0.026356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.198631
Printed all double excitations greater than 0.023357
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7197 %
Double Excitation Contribution (+/-): 0.0803 % / 99.2000 %
||T1||/||T2|| : 0.0851
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 | | 0.059815 |
| 7 6 | 1 1 | 71 | | -0.059815 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 9 1 1 | 112 120 | (-) 58502 | 0.813152 |
| 6 1 3 5 | 5 27 1 1 | 44 141 | (-) 76376 | 0.342181 |
| 2 2 7 6 | 14 2 1 1 | 99 170 | (-) 79331 | -0.342181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9500
Printed all single excitations greater than 0.016967
Printed all double excitations greater than 0.199279
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= 0.688441
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.613174 16.685326
2 0.627706 17.080761
3 0.709290 19.300775
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= 0.709290
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.613194 16.685871
2 0.627715 17.080991
3 0.707801 19.260236
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= 0.707801
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.613191 16.685764
2 0.627711 17.080895
3 0.707908 19.263154
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= 0.707908
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.613191 16.685771
2 0.627712 17.080902
3 0.707900 19.262945
Converged root to diff. 0.000008 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -196.412731513865367
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9000 %
Double Excitation Contribution (+/-): 0.2153 % / 0.8847 %
||T1||/||T2|| : 9.4820
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 | | 0.700343 |
| 7 6 | 1 1 | 71 | | 0.700343 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | 0.032372 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | 0.026533 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | 0.026533 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | 0.032372 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.198897
Printed all double excitations greater than 0.020976
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0809 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7005 %
Double Excitation Contribution (+/-): 0.2222 % / 1.0773 %
||T1||/||T2|| : 8.7152
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 | | -0.700442 |
| 7 6 | 1 1 | 71 | | 0.700442 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | 0.037715 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | 0.026291 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | -0.026291 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | -0.037715 |
| 6 1 3 5 | 5 27 1 1 | 44 141 | (-) 76376 | 0.023412 |
| 2 2 7 6 | 14 2 1 1 | 99 170 | (-) 79331 | -0.023412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.198696
Printed all double excitations greater than 0.022799
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3880 %
Double Excitation Contribution (+/-): 0.0867 % / 99.5253 %
||T1||/||T2|| : 0.0624
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 | | 0.043822 |
| 7 6 | 1 1 | 71 | | -0.043822 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 9 1 1 | 112 120 | (-) 58502 | 0.812562 |
| 6 1 3 5 | 5 27 1 1 | 44 141 | (-) 76376 | 0.343343 |
| 2 2 7 6 | 14 2 1 1 | 99 170 | (-) 79331 | -0.343343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9486
Printed all single excitations greater than 0.012458
Printed all double excitations greater than 0.199612
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= 0.627712
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.613114 16.683694
2 0.627676 17.079933
Converged root to diff. 0.000036 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -196.492955714849501
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9093 %
Double Excitation Contribution (+/-): 0.2144 % / 0.8763 %
||T1||/||T2|| : 9.5229
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 | | 0.700378 |
| 7 6 | 1 1 | 71 | | 0.700378 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | 0.032198 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | 0.026387 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | 0.026387 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | 0.032198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.198906
Printed all double excitations greater than 0.020887
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7152 %
Double Excitation Contribution (+/-): 0.2212 % / 1.0636 %
||T1||/||T2|| : 8.7655
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 | | -0.700496 |
| 7 6 | 1 1 | 71 | | 0.700496 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | 0.037541 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | 0.026183 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | -0.026183 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | -0.037541 |
| 6 1 3 5 | 5 27 1 1 | 44 141 | (-) 76376 | 0.022799 |
| 2 2 7 6 | 14 2 1 1 | 99 170 | (-) 79331 | -0.022799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.198711
Printed all double excitations greater than 0.022670
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.613114
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.613099 16.683277
Converged root to diff. 0.000015 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -196.507532543552003
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9105 %
Double Excitation Contribution (+/-): 0.2142 % / 0.8753 %
||T1||/||T2|| : 9.5283
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 | | 0.700383 |
| 7 6 | 1 1 | 71 | | 0.700383 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | 0.032174 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | 0.026365 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | 0.026365 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | 0.032174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.198908
Printed all double excitations greater than 0.020876
*******************************************************************************
--------------------------
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= 1.099404
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3548687773 9.6564706431
2 0.3756555623 10.2221078358
3 0.7829735867 21.3057950952
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -196.765762943394122
@@ 5 2 -196.744976158409514
@@ 5 3 -196.337658133942568
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6565 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5356 %
Double Excitation Contribution : 4.4644 %
||T1||/||T2|| : 4.6259
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 | | 0.689515 |
| 3 7 | 1 1 | 184 | | -0.689509 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.057013 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.091544 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | 0.057012 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.091543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.195485
Printed all double excitations greater than 0.042258
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0488 %
Double Excitation Contribution : 4.9512 %
||T1||/||T2|| : 4.3815
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 | | 0.688228 |
| 3 7 | 1 1 | 184 | | 0.688239 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.072344 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.091991 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | -0.072343 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | -0.091994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.194986
Printed all double excitations greater than 0.044502
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0176 %
Double Excitation Contribution : 99.9824 %
||T1||/||T2|| : 0.0133
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 | | 0.008285 |
| 2 6 | 3 1 | 171 | | -0.003876 |
| 3 7 | 1 1 | 184 | | -0.008288 |
| 3 7 | 3 1 | 186 | | 0.003875 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 15 2 2 1 | 111 112 | 55323 | -0.616944 |
| 2 5 5 6 | 15 3 2 1 | 111 113 | 55469 | -0.301382 |
| 4 5 6 7 | 8 2 1 1 | 119 120 | 77815 | 0.616945 |
| 4 5 6 7 | 8 3 1 1 | 119 121 | 77961 | 0.301380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.002654
Printed all double excitations greater than 0.199982
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= 0.782974
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.354035 9.633788
2 0.374727 10.196845
3 0.813851 22.146019
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= 0.813851
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.354106 9.635720
2 0.374805 10.198960
3 0.811203 22.073964
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= 0.811203
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.354099 9.635518
2 0.374796 10.198724
3 0.811433 22.080217
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= 0.811433
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.354099 9.635535
2 0.374797 10.198745
3 0.811413 22.079675
Converged root to diff. 0.000020 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -196.309218559616681
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7129 %
Double Excitation Contribution : 4.2871 %
||T1||/||T2|| : 4.7250
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.690153 |
| 3 7 | 1 1 | 184 | | -0.690153 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.054553 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.089008 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | 0.054553 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.089008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.195666
Printed all double excitations greater than 0.041410
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2748 %
Double Excitation Contribution : 4.7252 %
||T1||/||T2|| : 4.4903
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 | | 0.689047 |
| 3 7 | 1 1 | 184 | | 0.689047 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.069213 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.089104 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | -0.069213 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | -0.089104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.195218
Printed all double excitations greater than 0.043475
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0135 %
Double Excitation Contribution : 99.9865 %
||T1||/||T2|| : 0.0116
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.006910 |
| 2 6 | 3 1 | 171 | | -0.003843 |
| 3 7 | 1 1 | 184 | | -0.006910 |
| 3 7 | 3 1 | 186 | | 0.003843 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 15 2 2 1 | 111 112 | 55323 | -0.614809 |
| 2 5 5 6 | 15 3 2 1 | 111 113 | 55469 | -0.302712 |
| 4 5 6 7 | 8 2 1 1 | 119 120 | 77815 | 0.614812 |
| 4 5 6 7 | 8 3 1 1 | 119 121 | 77961 | 0.302714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.002320
Printed all double excitations greater than 0.199987
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= 0.374797
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.353285 9.613361
2 0.373914 10.174715
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= 0.373914
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.353283 9.613312
2 0.373912 10.174659
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -196.746719868006153
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9046 %
Double Excitation Contribution : 4.0954 %
||T1||/||T2|| : 4.8392
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 | | 0.690845 |
| 3 7 | 1 1 | 184 | | -0.690845 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.051942 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.086184 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | 0.051942 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.086184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.195862
Printed all double excitations greater than 0.040474
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5138 %
Double Excitation Contribution : 4.4862 %
||T1||/||T2|| : 4.6142
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 | | 0.689908 |
| 3 7 | 1 1 | 184 | | 0.689908 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.065905 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.085960 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | -0.065905 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | -0.085960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.195462
Printed all double excitations greater than 0.042361
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.353283
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.353251 9.612449
Converged root to diff. 0.000032 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -196.767380720199782
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9121 %
Double Excitation Contribution : 4.0879 %
||T1||/||T2|| : 4.8438
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 | | 0.690873 |
| 3 7 | 1 1 | 184 | | -0.690873 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.051842 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.086074 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | 0.051842 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.086074 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.195869
Printed all double excitations greater than 0.040437
*******************************************************************************
--------------------------
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= 1.070576
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3282613152 8.9324447697
2 0.3468345218 9.4378474299
3 0.7539477178 20.5159610230
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -196.792370405468915
@@ 5 2 -196.773797198893362
@@ 5 3 -196.366684002898353
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9324 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7787 %
Double Excitation Contribution (+/-): 0.3821 % / 0.8392 %
||T1||/||T2|| : 8.9934
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 | | 0.698531 |
| 3 7 | 1 1 | 184 | | 0.698533 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | (+) 33279 | -0.030706 |
| 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | 0.028427 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | 0.034947 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | 0.028428 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | 0.034947 |
| 2 7 7 6 | 1 1 1 1 | 86 71 | (+) 88724 | 0.030706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.198775
Printed all double excitations greater than 0.022102
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6756 %
Double Excitation Contribution (+/-): 0.3148 % / 1.0096 %
||T1||/||T2|| : 8.6315
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 | | -0.700112 |
| 3 7 | 1 1 | 184 | | 0.700114 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | (+) 33279 | 0.024720 |
| 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | -0.036829 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | -0.035282 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | 0.036829 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | 0.035280 |
| 2 7 7 6 | 1 1 1 1 | 86 71 | (+) 88724 | 0.024721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.198671
Printed all double excitations greater than 0.023017
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0119 %
Double Excitation Contribution (+/-): 0.0335 % / 99.9546 %
||T1||/||T2|| : 0.0109
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 | | -0.007465 |
| 3 7 | 1 1 | 184 | | 0.007463 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 15 2 2 1 | 111 112 | (-) 55323 | -0.686651 |
| 4 5 6 7 | 8 2 1 1 | 119 120 | (-) 77815 | 0.686650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.002185
Printed all double excitations greater than 0.199988
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= 0.753948
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.327240 8.904657
2 0.345897 9.412327
3 0.784156 21.337967
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= 0.784156
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.327328 8.907042
2 0.345977 9.414504
3 0.781623 21.269046
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= 0.781623
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.327315 8.906699
2 0.345964 9.414162
3 0.781838 21.274888
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= 0.781838
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.327316 8.906728
2 0.345965 9.414191
3 0.781820 21.274394
Converged root to diff. 0.000018 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -196.338812114256285
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8306 %
Double Excitation Contribution (+/-): 0.3637 % / 0.8057 %
||T1||/||T2|| : 9.1932
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 | | 0.698715 |
| 3 7 | 1 1 | 184 | | 0.698715 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | (+) 33279 | -0.029415 |
| 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | 0.027297 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | 0.033841 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | 0.027297 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | 0.033841 |
| 2 7 7 6 | 1 1 1 1 | 86 71 | (+) 88724 | 0.029415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.198827
Printed all double excitations greater than 0.021628
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7316 %
Double Excitation Contribution (+/-): 0.3008 % / 0.9676 %
||T1||/||T2|| : 8.8226
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 | | -0.700313 |
| 3 7 | 1 1 | 184 | | 0.700313 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | (+) 33279 | 0.023560 |
| 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | -0.035492 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | -0.034134 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | 0.035492 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | 0.034134 |
| 2 7 7 6 | 1 1 1 1 | 86 71 | (+) 88724 | 0.023560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.198728
Printed all double excitations greater than 0.022525
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.2744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0089 %
Double Excitation Contribution (+/-): 0.0368 % / 99.9543 %
||T1||/||T2|| : 0.0094
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 | | -0.006371 |
| 3 7 | 1 1 | 184 | | 0.006371 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 15 2 2 1 | 111 112 | (-) 55323 | -0.685021 |
| 4 5 6 7 | 8 2 1 1 | 119 120 | (-) 77815 | 0.685021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.001889
Printed all double excitations greater than 0.199991
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= 0.345965
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.326310 8.879346
2 0.345046 9.389174
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= 0.345046
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.326307 8.879256
2 0.345043 9.389084
Converged root to diff. 0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -196.775589217691220
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8859 %
Double Excitation Contribution (+/-): 0.3443 % / 0.7698 %
||T1||/||T2|| : 9.4211
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 | | 0.698912 |
| 3 7 | 1 1 | 184 | | 0.698912 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | (+) 33279 | -0.028039 |
| 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | 0.026091 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | 0.032634 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | 0.026091 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | 0.032634 |
| 2 7 7 6 | 1 1 1 1 | 86 71 | (+) 88724 | 0.028039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.198883
Printed all double excitations greater than 0.021110
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7914 %
Double Excitation Contribution (+/-): 0.2862 % / 0.9224 %
||T1||/||T2|| : 9.0410
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 | | -0.700529 |
| 3 7 | 1 1 | 184 | | 0.700529 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | (+) 33279 | 0.022339 |
| 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | -0.034045 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | -0.032884 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | 0.034045 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | 0.032884 |
| 2 7 7 6 | 1 1 1 1 | 86 71 | (+) 88724 | 0.022339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.198788
Printed all double excitations greater than 0.021987
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.326307
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.326279 8.878507
Converged root to diff. 0.000027 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -196.794352572105879
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8878 %
Double Excitation Contribution (+/-): 0.3437 % / 0.7685 %
||T1||/||T2|| : 9.4293
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 | | 0.698919 |
| 3 7 | 1 1 | 184 | | 0.698919 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | (+) 33279 | -0.027999 |
| 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | 0.026054 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | 0.032596 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | 0.026054 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | 0.032596 |
| 2 7 7 6 | 1 1 1 1 | 86 71 | (+) 88724 | 0.027999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.198885
Printed all double excitations greater than 0.021092
*******************************************************************************
--------------------------
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= 1.026294
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3416081415 9.2956303882
2 0.4823470888 13.1253319572
3 0.7742659594 21.0688485020
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -196.779023579166875
@@ 6 2 -196.638284631839838
@@ 6 3 -196.346365761284972
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7049 %
Double Excitation Contribution : 4.2951 %
||T1||/||T2|| : 4.7204
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 | | 0.956099 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 7 12 2 2 | 22 151 | 50830 | -0.045175 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | -0.083889 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.107109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.195658
Printed all double excitations greater than 0.041449
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0051 %
Double Excitation Contribution : 4.9949 %
||T1||/||T2|| : 4.3612
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 | | 0.952029 |
+-----------------------------------------------------------------------------+
| 6 5 2 6 | 15 26 1 1 | 99 136 | 26829 | -0.045668 |
| 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | -0.115778 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | 51155 | -0.094111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.194941
Printed all double excitations greater than 0.044699
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2918 %
Double Excitation Contribution : 99.7082 %
||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 | |
+=============================================================================+
| 1 6 | 2 1 | 113 | | 0.047567 |
| 1 6 | 3 1 | 114 | | -0.014159 |
| 1 6 | 4 1 | 115 | | 0.013788 |
| 4 7 | 1 1 | 139 | | 0.014159 |
+-----------------------------------------------------------------------------+
| 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | -0.361823 |
| 6 5 2 6 | 15 26 1 1 | 99 136 | 26829 | 0.345836 |
| 7 7 2 5 | 15 9 1 2 | 39 104 | 82609 | -0.827158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.010803
Printed all double excitations greater than 0.199708
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= 0.774266
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.341071 9.281011
2 0.481914 13.113545
3 0.802189 21.828677
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= 0.802189
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.341125 9.282475
2 0.481958 13.114757
3 0.799421 21.753350
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= 0.799421
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.341118 9.282286
2 0.481952 13.114573
3 0.799696 21.760845
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= 0.799696
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.341118 9.282305
2 0.481952 13.114593
3 0.799670 21.760136
Converged root to diff. 0.000026 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -196.320961413085058
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8308 %
Double Excitation Contribution : 4.1692 %
||T1||/||T2|| : 4.7943
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 | | 0.956613 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 7 12 2 2 | 22 151 | 50830 | -0.044615 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | -0.081420 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.104753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.195786
Printed all double excitations greater than 0.040837
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1980 %
Double Excitation Contribution : 4.8020 %
||T1||/||T2|| : 4.4525
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 | | 0.952851 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | -0.113187 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | 51155 | -0.091493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.195139
Printed all double excitations greater than 0.043827
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7601 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1967 %
Double Excitation Contribution : 99.8033 %
||T1||/||T2|| : 0.0444
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 113 | | 0.036760 |
| 1 6 | 3 1 | 114 | | -0.014057 |
| 1 6 | 4 1 | 115 | | 0.012796 |
| 4 7 | 1 1 | 139 | | 0.014057 |
+-----------------------------------------------------------------------------+
| 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | -0.405199 |
| 6 5 2 6 | 15 26 1 1 | 99 136 | 26829 | 0.288865 |
| 7 7 2 5 | 15 9 1 2 | 39 104 | 82609 | -0.824236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.008869
Printed all double excitations greater than 0.199803
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= 0.481952
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.340601 9.268238
2 0.481503 13.102369
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= 0.481503
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.340601 9.268214
2 0.481502 13.102342
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -196.639129491411126
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9681 %
Double Excitation Contribution : 4.0319 %
||T1||/||T2|| : 4.8788
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 | | 0.957180 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 7 12 2 2 | 22 151 | 50830 | -0.043949 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | -0.078727 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.102118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.195927
Printed all double excitations greater than 0.040159
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3995 %
Double Excitation Contribution : 4.6005 %
||T1||/||T2|| : 4.5538
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 | | 0.953712 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | -0.110275 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | 51155 | -0.088569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.195345
Printed all double excitations greater than 0.042898
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.340601
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.340417 9.263211
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.340417
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.340416 9.263202
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -196.780215304483363
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0176 %
Double Excitation Contribution : 3.9824 %
||T1||/||T2|| : 4.9103
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 | | 0.957416 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 7 12 2 2 | 22 151 | 50830 | -0.043699 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | -0.077755 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.101156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.195977
Printed all double excitations greater than 0.039912
*******************************************************************************
--------------------------
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= 1.007367
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3252350623 8.8500962386
2 0.4797151972 13.0537145430
3 0.7646074710 20.8060276619
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -196.795396658394282
@@ 6 2 -196.640916523464654
@@ 6 3 -196.356024249734219
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7233 %
Double Excitation Contribution (+/-): 0.3352 % / 0.9416 %
||T1||/||T2|| : 8.7934
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 | | 0.973920 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 4 13 1 2 | 4 152 | (+) 50958 | -0.034687 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | 0.042848 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | 0.049070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.198719
Printed all double excitations greater than 0.022599
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3921 %
Double Excitation Contribution (+/-): 0.4388 % / 1.1691 %
||T1||/||T2|| : 7.8227
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 | | 0.972521 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 10 14 3 2 | 40 153 | (-) 51140 | 0.054367 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | (+) 51155 | -0.040055 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | (-) 51155 | 0.048120 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.198386
Printed all double excitations greater than 0.025360
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3746 %
Double Excitation Contribution (+/-): 6.4934 % / 93.1320 %
||T1||/||T2|| : 0.0613
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 112 | | 0.036462 |
| 1 6 | 2 1 | 113 | | -0.023944 |
| 1 6 | 3 1 | 114 | | -0.029651 |
| 4 7 | 1 1 | 139 | | 0.029651 |
+-----------------------------------------------------------------------------+
| 6 5 2 6 | 15 26 1 1 | 99 136 | (-) 26829 | -0.592244 |
| 7 7 2 5 | 15 9 1 2 | 39 104 | (+) 82609 | -0.249690 |
| 7 7 2 5 | 15 9 1 2 | 39 104 | (-) 82609 | 0.707245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.012240
Printed all double excitations greater than 0.199625
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= 0.764607
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.324638 8.833850
2 0.479232 13.040556
3 0.788932 21.467940
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= 0.788932
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.324688 8.835201
2 0.479278 13.041812
3 0.786739 21.408255
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= 0.786739
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.324678 8.834939
2 0.479267 13.041508
3 0.786939 21.413692
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= 0.786939
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.324679 8.834963
2 0.479268 13.041536
3 0.786921 21.413198
Converged root to diff. 0.000018 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -196.333711144565825
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7612 %
Double Excitation Contribution (+/-): 0.3249 % / 0.9139 %
||T1||/||T2|| : 8.9288
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 | | 0.974066 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 4 13 1 2 | 4 152 | (+) 50958 | -0.033517 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | 0.041720 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | 0.047901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.198757
Printed all double excitations greater than 0.022260
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4610 %
Double Excitation Contribution (+/-): 0.4161 % / 1.1230 %
||T1||/||T2|| : 7.9985
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 | | 0.972790 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 10 14 3 2 | 40 153 | (-) 51140 | 0.053125 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | (+) 51155 | -0.038824 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | (-) 51155 | 0.046847 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.198455
Printed all double excitations greater than 0.024811
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4004 %
Double Excitation Contribution (+/-): 0.7782 % / 98.8214 %
||T1||/||T2|| : 0.0634
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 | | 0.037707 |
| 1 6 | 2 1 | 113 | | -0.036773 |
| 1 6 | 3 1 | 114 | | -0.024124 |
| 4 7 | 1 1 | 139 | | 0.024126 |
+-----------------------------------------------------------------------------+
| 6 5 2 6 | 15 26 1 1 | 99 136 | (-) 26829 | -0.539189 |
| 7 7 2 5 | 15 9 1 2 | 39 104 | (-) 82609 | 0.764544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9377
Printed all single excitations greater than 0.012655
Printed all double excitations greater than 0.199599
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= 0.479268
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.324100 8.819205
2 0.478765 13.027869
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= 0.478765
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.324098 8.819157
2 0.478763 13.027812
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -196.641868424883285
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8022 %
Double Excitation Contribution (+/-): 0.3139 % / 0.8839 %
||T1||/||T2|| : 9.0822
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 | | 0.974230 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 4 13 1 2 | 4 152 | (+) 50958 | -0.032281 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | 0.040476 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | 0.046631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.198799
Printed all double excitations greater than 0.021889
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5317 %
Double Excitation Contribution (+/-): 0.3936 % / 1.0747 %
||T1||/||T2|| : 8.1918
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 | | 0.973069 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 10 14 3 2 | 40 153 | (-) 51140 | 0.051734 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | (+) 51155 | -0.037460 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | (-) 51155 | 0.045433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.198526
Printed all double excitations greater than 0.024235
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.324098
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.323862 8.812744
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.323862
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.323862 8.812724
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -196.796770076595436
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8191 %
Double Excitation Contribution (+/-): 0.3094 % / 0.8716 %
||T1||/||T2|| : 9.1476
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 | | 0.974311 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 4 13 1 2 | 4 152 | (+) 50958 | -0.031769 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | 0.039966 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | 0.046100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.198816
Printed all double excitations greater than 0.021734
*******************************************************************************
--------------------------
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= 1.026294
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3416081415 9.2956303882
2 0.4823470888 13.1253319572
3 0.7742659594 21.0688485020
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -196.779023579166704
@@ 7 2 -196.638284631839923
@@ 7 3 -196.346365761284318
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7049 %
Double Excitation Contribution : 4.2951 %
||T1||/||T2|| : 4.7204
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 | | 0.956099 |
+-----------------------------------------------------------------------------+
| 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | -0.083889 |
| 1 5 7 5 | 19 22 1 2 | 138 161 | 67006 | -0.045175 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.107109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.195658
Printed all double excitations greater than 0.041449
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0051 %
Double Excitation Contribution : 4.9949 %
||T1||/||T2|| : 4.3612
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 | | 0.952029 |
+-----------------------------------------------------------------------------+
| 6 5 2 7 | 11 7 1 1 | 95 125 | 24647 | -0.045668 |
| 7 5 1 5 | 10 25 1 2 | 10 164 | 67316 | -0.094111 |
| 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | -0.115778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.194941
Printed all double excitations greater than 0.044699
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2918 %
Double Excitation Contribution : 99.7082 %
||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 | |
+=============================================================================+
| 1 7 | 2 1 | 121 | | 0.047567 |
| 1 7 | 3 1 | 122 | | 0.014159 |
| 1 7 | 4 1 | 123 | | 0.013788 |
| 4 6 | 1 1 | 112 | | 0.014159 |
+-----------------------------------------------------------------------------+
| 6 5 2 7 | 11 7 1 1 | 95 125 | 24647 | 0.345836 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | -0.361823 |
| 8 5 1 6 | 5 16 3 1 | 21 126 | 84791 | -0.827158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.010803
Printed all double excitations greater than 0.199708
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= 0.774266
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.341071 9.281011
2 0.481914 13.113545
3 0.802189 21.828677
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= 0.802189
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.341125 9.282475
2 0.481958 13.114757
3 0.799421 21.753350
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= 0.799421
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.341118 9.282286
2 0.481952 13.114573
3 0.799696 21.760845
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= 0.799696
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.341118 9.282305
2 0.481952 13.114593
3 0.799670 21.760136
Converged root to diff. 0.000026 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -196.320961413084859
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8308 %
Double Excitation Contribution : 4.1692 %
||T1||/||T2|| : 4.7943
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 | | 0.956613 |
+-----------------------------------------------------------------------------+
| 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | -0.081420 |
| 1 5 7 5 | 19 22 1 2 | 138 161 | 67006 | -0.044615 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.104753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.195786
Printed all double excitations greater than 0.040837
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1980 %
Double Excitation Contribution : 4.8020 %
||T1||/||T2|| : 4.4525
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 | | 0.952851 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 10 25 1 2 | 10 164 | 67316 | -0.091493 |
| 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | -0.113187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.195139
Printed all double excitations greater than 0.043827
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7601 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1967 %
Double Excitation Contribution : 99.8033 %
||T1||/||T2|| : 0.0444
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 121 | | 0.036760 |
| 1 7 | 3 1 | 122 | | 0.014057 |
| 1 7 | 4 1 | 123 | | 0.012796 |
| 4 6 | 1 1 | 112 | | 0.014057 |
+-----------------------------------------------------------------------------+
| 6 5 2 7 | 11 7 1 1 | 95 125 | 24647 | 0.288865 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | -0.405199 |
| 8 5 1 6 | 5 16 3 1 | 21 126 | 84791 | -0.824236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.008869
Printed all double excitations greater than 0.199803
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= 0.481952
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.340601 9.268238
2 0.481503 13.102369
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= 0.481503
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.340601 9.268214
2 0.481502 13.102342
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -196.639129491411069
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9681 %
Double Excitation Contribution : 4.0319 %
||T1||/||T2|| : 4.8788
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 | | 0.957180 |
+-----------------------------------------------------------------------------+
| 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | -0.078727 |
| 1 5 7 5 | 19 22 1 2 | 138 161 | 67006 | -0.043949 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.102118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.195927
Printed all double excitations greater than 0.040159
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3995 %
Double Excitation Contribution : 4.6005 %
||T1||/||T2|| : 4.5538
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 | | 0.953712 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 10 25 1 2 | 10 164 | 67316 | -0.088569 |
| 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | -0.110275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.195345
Printed all double excitations greater than 0.042898
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.340601
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.340417 9.263211
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.340417
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.340416 9.263202
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -196.780215304483335
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0176 %
Double Excitation Contribution : 3.9824 %
||T1||/||T2|| : 4.9103
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 | | 0.957416 |
+-----------------------------------------------------------------------------+
| 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | -0.077755 |
| 1 5 7 5 | 19 22 1 2 | 138 161 | 67006 | -0.043699 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.101156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.195977
Printed all double excitations greater than 0.039912
*******************************************************************************
--------------------------
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= 1.007367
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3252350623 8.8500962386
2 0.4797151972 13.0537145429
3 0.7646074711 20.8060276656
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -196.795396658397323
@@ 7 2 -196.640916523468036
@@ 7 3 -196.356024249598931
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7233 %
Double Excitation Contribution (+/-): 0.3352 % / 0.9416 %
||T1||/||T2|| : 8.7934
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 | | 0.973920 |
+-----------------------------------------------------------------------------+
| 2 7 5 6 | 9 7 1 1 | 90 77 | (+) 40094 | 0.034687 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | 0.042848 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | 0.049070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.198719
Printed all double excitations greater than 0.022599
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3921 %
Double Excitation Contribution (+/-): 0.4388 % / 1.1691 %
||T1||/||T2|| : 7.8227
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 | | 0.972521 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 14 8 3 1 | 44 78 | (+) 40194 | 0.040055 |
| 7 5 1 5 | 10 25 1 2 | 10 164 | (-) 67316 | 0.048120 |
| 7 5 1 5 | 10 25 2 2 | 25 164 | (-) 67331 | 0.054367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.198386
Printed all double excitations greater than 0.025360
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3746 %
Double Excitation Contribution (+/-): 6.4934 % / 93.1320 %
||T1||/||T2|| : 0.0613
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 120 | | -0.036462 |
| 1 7 | 2 1 | 121 | | 0.023944 |
| 1 7 | 3 1 | 122 | | -0.029651 |
| 4 6 | 1 1 | 112 | | -0.029651 |
+-----------------------------------------------------------------------------+
| 6 5 2 7 | 11 7 1 1 | 95 125 | (+) 24647 | -0.249690 |
| 6 5 2 7 | 11 7 1 1 | 95 125 | (-) 24647 | 0.592238 |
| 8 5 1 6 | 5 16 3 1 | 21 126 | (-) 84791 | -0.707252 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.012240
Printed all double excitations greater than 0.199625
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= 0.764607
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.324638 8.833850
2 0.479232 13.040556
3 0.788932 21.467940
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= 0.788932
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.324688 8.835201
2 0.479278 13.041812
3 0.786739 21.408255
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= 0.786739
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.324678 8.834939
2 0.479267 13.041508
3 0.786939 21.413692
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= 0.786939
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.324679 8.834963
2 0.479268 13.041536
3 0.786921 21.413198
Converged root to diff. 0.000018 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -196.333711144811645
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7612 %
Double Excitation Contribution (+/-): 0.3249 % / 0.9139 %
||T1||/||T2|| : 8.9288
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 | | 0.974066 |
+-----------------------------------------------------------------------------+
| 2 7 5 6 | 9 7 1 1 | 90 77 | (+) 40094 | 0.033517 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | 0.041720 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | 0.047901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.198757
Printed all double excitations greater than 0.022260
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4610 %
Double Excitation Contribution (+/-): 0.4161 % / 1.1230 %
||T1||/||T2|| : 7.9985
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 | | 0.972790 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 14 8 3 1 | 44 78 | (+) 40194 | 0.038824 |
| 7 5 1 5 | 10 25 1 2 | 10 164 | (-) 67316 | 0.046847 |
| 7 5 1 5 | 10 25 2 2 | 25 164 | (-) 67331 | 0.053125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.198455
Printed all double excitations greater than 0.024811
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4004 %
Double Excitation Contribution (+/-): 0.7782 % / 98.8215 %
||T1||/||T2|| : 0.0634
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 | | -0.037707 |
| 1 7 | 2 1 | 121 | | 0.036773 |
| 1 7 | 3 1 | 122 | | -0.024125 |
| 4 6 | 1 1 | 112 | | -0.024125 |
+-----------------------------------------------------------------------------+
| 6 5 2 7 | 11 7 1 1 | 95 125 | (-) 24647 | 0.539171 |
| 8 5 1 6 | 5 16 3 1 | 21 126 | (-) 84791 | -0.764563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9377
Printed all single excitations greater than 0.012655
Printed all double excitations greater than 0.199599
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= 0.479268
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.324100 8.819205
2 0.478765 13.027869
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= 0.478765
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.324098 8.819157
2 0.478763 13.027812
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -196.641868424873081
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8022 %
Double Excitation Contribution (+/-): 0.3139 % / 0.8839 %
||T1||/||T2|| : 9.0822
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 | | 0.974230 |
+-----------------------------------------------------------------------------+
| 2 7 5 6 | 9 7 1 1 | 90 77 | (+) 40094 | 0.032281 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | 0.040476 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | 0.046631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.198799
Printed all double excitations greater than 0.021889
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5317 %
Double Excitation Contribution (+/-): 0.3936 % / 1.0747 %
||T1||/||T2|| : 8.1918
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 | | 0.973069 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 14 8 3 1 | 44 78 | (+) 40194 | 0.037460 |
| 7 5 1 5 | 10 25 1 2 | 10 164 | (-) 67316 | 0.045433 |
| 7 5 1 5 | 10 25 2 2 | 25 164 | (-) 67331 | 0.051734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.198526
Printed all double excitations greater than 0.024235
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.324098
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.323862 8.812744
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.323862
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.323862 8.812724
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -196.796770076594100
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8191 %
Double Excitation Contribution (+/-): 0.3094 % / 0.8716 %
||T1||/||T2|| : 9.1476
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 | | 0.974311 |
+-----------------------------------------------------------------------------+
| 2 7 5 6 | 9 7 1 1 | 90 77 | (+) 40094 | 0.031769 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | 0.039966 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | 0.046100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.198816
Printed all double excitations greater than 0.021734
*******************************************************************************
--------------------------
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= 1.080855
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3548117186 9.6549179967
2 0.3604433003 9.8081611301
3 0.7263799315 19.7658033989
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -196.765820002100554
@@ 8 2 -196.760188420399260
@@ 8 3 -196.394251789171420
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5489 %
Double Excitation Contribution : 4.4511 %
||T1||/||T2|| : 4.6332
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 | | 0.689560 |
| 3 6 | 1 1 | 71 | | 0.689560 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.078930 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | -0.069250 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | -0.069250 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.078930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.195498
Printed all double excitations greater than 0.042195
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7277 %
Double Excitation Contribution : 4.2723 %
||T1||/||T2|| : 4.7335
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 | | 0.690122 |
| 3 6 | 1 1 | 71 | | -0.690122 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | 0.079413 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | 0.066542 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | -0.066542 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.079413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.195681
Printed all double excitations greater than 0.041339
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0563 %
Double Excitation Contribution : 99.9437 %
||T1||/||T2|| : 0.0237
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.016518 |
| 3 6 | 1 1 | 71 | | -0.016518 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 119 112 | 36125 | 0.690038 |
| 3 5 5 6 | 15 10 2 1 | 111 120 | 58601 | -0.690038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.004746
Printed all double excitations greater than 0.199944
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= 0.726380
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.353913 9.630475
2 0.359512 9.782818
3 0.766349 20.853418
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= 0.766349
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.354000 9.632839
2 0.359602 9.785273
3 0.762465 20.747715
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= 0.762465
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.353991 9.632572
2 0.359591 9.784973
3 0.762847 20.758135
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= 0.762847
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.353992 9.632600
2 0.359592 9.785002
3 0.762810 20.757111
Converged root to diff. 0.000038 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -196.357821914901450
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7393 %
Double Excitation Contribution : 4.2607 %
||T1||/||T2|| : 4.7403
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 | | 0.690248 |
| 3 6 | 1 1 | 71 | | 0.690248 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.076248 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | -0.066574 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | -0.066574 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.076248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.195693
Printed all double excitations greater than 0.041283
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9124 %
Double Excitation Contribution : 4.0876 %
||T1||/||T2|| : 4.8440
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 | | 0.690789 |
| 3 6 | 1 1 | 71 | | -0.690789 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | 0.076724 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | 0.063854 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | -0.063854 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.076724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.195870
Printed all double excitations greater than 0.040435
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0402 %
Double Excitation Contribution : 99.9598 %
||T1||/||T2|| : 0.0201
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 | | 0.013892 |
| 3 6 | 1 1 | 71 | | -0.013892 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 119 112 | 36125 | 0.688038 |
| 3 5 5 6 | 15 10 2 1 | 111 120 | 58601 | -0.688038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.004012
Printed all double excitations greater than 0.199960
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= 0.359592
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.353262 9.612735
2 0.358835 9.764385
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= 0.358835
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.353260 9.612693
2 0.358833 9.764341
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -196.761798773471071
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9100 %
Double Excitation Contribution : 4.0900 %
||T1||/||T2|| : 4.8425
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 | | 0.690865 |
| 3 6 | 1 1 | 71 | | 0.690865 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.073812 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | -0.064161 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | -0.064161 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.073812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.195867
Printed all double excitations greater than 0.040447
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0809 %
Double Excitation Contribution : 3.9191 %
||T1||/||T2|| : 4.9514
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 | | 0.691398 |
| 3 6 | 1 1 | 71 | | -0.691398 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | 0.074234 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | 0.061401 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | -0.061401 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.074234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.196042
Printed all double excitations greater than 0.039593
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.353260
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.353249 9.612386
Converged root to diff. 0.000011 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -196.767383016239876
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9100 %
Double Excitation Contribution : 4.0900 %
||T1||/||T2|| : 4.8425
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 | | 0.690865 |
| 3 6 | 1 1 | 71 | | 0.690865 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.073812 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | -0.064161 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | -0.064161 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.073812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.195867
Printed all double excitations greater than 0.040447
*******************************************************************************
--------------------------
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= 1.030639
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3466985495 9.4341474366
2 0.3620848323 9.8528294875
3 0.7190679078 19.5668331115
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -196.773933171146183
@@ 8 2 -196.758546888417470
@@ 8 3 -196.401563812914674
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6845 %
Double Excitation Contribution (+/-): 0.3125 % / 1.0029 %
||T1||/||T2|| : 8.6613
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 | | 0.700145 |
| 3 6 | 1 1 | 71 | | 0.700145 |
+-----------------------------------------------------------------------------+
| 5 6 1 7 | 28 1 2 1 | 56 86 | (+) 16886 | 0.024536 |
| 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.037658 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (+) 76405 | -0.024536 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.034063 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | 0.034063 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.037658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.198680
Printed all double excitations greater than 0.022939
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5879 %
Double Excitation Contribution (+/-): 0.3380 % / 1.0741 %
||T1||/||T2|| : 8.3556
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 | | -0.700420 |
| 3 6 | 1 1 | 71 | | 0.700420 |
+-----------------------------------------------------------------------------+
| 5 6 1 7 | 28 1 2 1 | 56 86 | (+) 16886 | -0.024677 |
| 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.037701 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (+) 76405 | -0.024677 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.035392 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | -0.035392 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | -0.037701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.198583
Printed all double excitations greater than 0.023766
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0758 %
Double Excitation Contribution (+/-): 98.1880 % / 1.7361 %
||T1||/||T2|| : 0.0275
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 | | -0.019264 |
| 3 6 | 1 1 | 71 | | 0.019264 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 119 112 | (+) 36125 | -0.966401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.005507
Printed all double excitations greater than 0.199924
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= 0.719068
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.345811 9.409997
2 0.361293 9.831279
3 0.751443 20.447812
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= 0.751443
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.345894 9.412249
2 0.361365 9.833233
3 0.748482 20.367239
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= 0.748482
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.345879 9.411859
2 0.361350 9.832846
3 0.748756 20.374699
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= 0.748756
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.345881 9.411895
2 0.361352 9.832882
3 0.748731 20.374009
Converged root to diff. 0.000025 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -196.371900634068481
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7369 %
Double Excitation Contribution (+/-): 0.2995 % / 0.9636 %
||T1||/||T2|| : 8.8415
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 | | 0.700332 |
| 3 6 | 1 1 | 71 | | 0.700332 |
+-----------------------------------------------------------------------------+
| 5 6 1 7 | 28 1 2 1 | 56 86 | (+) 16886 | 0.023449 |
| 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.036506 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (+) 76405 | -0.023449 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.032880 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | 0.032880 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.036506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.198733
Printed all double excitations greater than 0.022477
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6460 %
Double Excitation Contribution (+/-): 0.3233 % / 1.0307 %
||T1||/||T2|| : 8.5354
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 | | -0.700627 |
| 3 6 | 1 1 | 71 | | 0.700627 |
+-----------------------------------------------------------------------------+
| 5 6 1 7 | 28 1 2 1 | 56 86 | (+) 16886 | -0.023580 |
| 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.036516 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (+) 76405 | -0.023580 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.034208 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | -0.034208 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | -0.036516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.198641
Printed all double excitations greater than 0.023273
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3740 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0577 %
Double Excitation Contribution (+/-): 98.0310 % / 1.9113 %
||T1||/||T2|| : 0.0240
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 | | -0.016778 |
| 3 6 | 1 1 | 71 | | 0.016778 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 119 112 | (+) 36125 | -0.963439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.004806
Printed all double excitations greater than 0.199942
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= 0.361352
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.345073 9.389915
2 0.360632 9.813307
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= 0.360632
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.345070 9.389843
2 0.360630 9.813235
Converged root to diff. 0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -196.760001943577095
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7896 %
Double Excitation Contribution (+/-): 0.2866 % / 0.9237 %
||T1||/||T2|| : 9.0344
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 | | 0.700522 |
| 3 6 | 1 1 | 71 | | 0.700522 |
+-----------------------------------------------------------------------------+
| 5 6 1 7 | 28 1 2 1 | 56 86 | (+) 16886 | 0.022374 |
| 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.035326 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (+) 76405 | -0.022374 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.031681 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | 0.031681 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.035326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.198786
Printed all double excitations greater than 0.022003
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7041 %
Double Excitation Contribution (+/-): 0.3089 % / 0.9870 %
||T1||/||T2|| : 8.7274
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 | | -0.700835 |
| 3 6 | 1 1 | 71 | | 0.700835 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.035302 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.032990 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | -0.032990 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | -0.035302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.198700
Printed all double excitations greater than 0.022767
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.345070
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.345050 9.389284
Converged root to diff. 0.000021 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -196.775581870968949
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3893 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7914 %
Double Excitation Contribution (+/-): 0.2862 % / 0.9225 %
||T1||/||T2|| : 9.0409
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 | | 0.700529 |
| 3 6 | 1 1 | 71 | | 0.700529 |
+-----------------------------------------------------------------------------+
| 5 6 1 7 | 28 1 2 1 | 56 86 | (+) 16886 | 0.022342 |
| 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.035292 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (+) 76405 | -0.022342 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.031646 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | 0.031646 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.035292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.198788
Printed all double excitations greater than 0.021988
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -196.4934467705
Total MP2 energy: -197.1072056445
Total CC2 energy: -197.1092522404
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6278336 | 17.08422 | 137793.550 | 97.70 |
| ^1Ag | 2 | 0.7236260 | 19.69086 | 158817.537 | 96.42 |
| ^1Ag | 3 | 1.1731566 | 31.92321 | 257478.101 | 95.54 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5893216 | 16.03626 | 129341.142 | 99.26 |
| ^3Ag | 2 | 0.6102345 | 16.60532 | 133930.986 | 99.15 |
| ^3Ag | 3 | 1.0976854 | 29.86954 | 240914.089 | 98.77 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.3294326 | 8.96432 | 72302.107 | 96.11 |
| ^1B3u | 2 | 0.9641820 | 26.23673 | 211613.480 | 96.25 |
| ^1B3u | 3 | 1.1570562 | 31.48510 | 253944.484 | 95.65 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3175824 | 8.64186 | 69701.272 | 98.73 |
| ^3B3u | 2 | 0.9427988 | 25.65486 | 206920.411 | 98.85 |
| ^3B3u | 3 | 1.1466286 | 31.20135 | 251655.889 | 98.53 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.3294327 | 8.96432 | 72302.115 | 96.11 |
| ^1B2u | 2 | 0.9641817 | 26.23672 | 211613.414 | 96.25 |
| ^1B2u | 3 | 1.1570560 | 31.48510 | 253944.444 | 95.65 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3175821 | 8.64185 | 69701.223 | 98.73 |
| ^3B2u | 2 | 0.9427988 | 25.65486 | 206920.408 | 98.85 |
| ^3B2u | 3 | 1.1466280 | 31.20134 | 251655.761 | 98.53 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.6259254 | 17.03230 | 137374.742 | 97.23 |
| ^1B1g | 2 | 0.6278334 | 17.08422 | 137793.508 | 96.91 |
| ^1B1g | 3 | 1.3433674 | 36.55489 | 294835.056 | 0.04 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.6102345 | 16.60532 | 133930.986 | 99.15 |
| ^3B1g | 2 | 0.6256829 | 17.02570 | 137321.519 | 99.04 |
| ^3B1g | 3 | 1.3433658 | 36.55484 | 294834.719 | 0.14 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.3474524 | 9.45466 | 76256.994 | 96.86 |
| ^1B1u | 2 | 0.3671280 | 9.99006 | 80575.286 | 96.52 |
| ^1B1u | 3 | 1.1215259 | 30.51827 | 246146.485 | 94.97 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.3203396 | 8.71688 | 70306.417 | 99.07 |
| ^3B1u | 2 | 0.3386934 | 9.21632 | 74334.601 | 98.99 |
| ^3B1u | 3 | 1.0899947 | 29.66026 | 239226.178 | 98.53 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.3356017 | 9.13219 | 73656.064 | 96.93 |
| ^1B2g | 2 | 0.4742283 | 12.90441 | 104081.089 | 96.49 |
| ^1B2g | 3 | 1.0304087 | 28.03885 | 226148.557 | 97.97 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.3188869 | 8.67735 | 69987.579 | 99.03 |
| ^3B2g | 2 | 0.4713023 | 12.82479 | 103438.893 | 98.82 |
| ^3B2g | 3 | 1.0106039 | 27.49993 | 221801.908 | 99.37 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.3356016 | 9.13219 | 73656.045 | 96.93 |
| ^1B3g | 2 | 0.4742284 | 12.90441 | 104081.102 | 96.49 |
| ^1B3g | 3 | 1.0304087 | 28.03885 | 226148.560 | 97.97 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.3188870 | 8.67736 | 69987.611 | 99.03 |
| ^3B3g | 2 | 0.4713025 | 12.82479 | 103438.934 | 98.82 |
| ^3B3g | 3 | 1.0106054 | 27.49997 | 221802.255 | 99.37 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.3474524 | 9.45466 | 76256.981 | 96.86 |
| ^1Au | 2 | 0.3526791 | 9.59689 | 77404.119 | 96.97 |
| ^1Au | 3 | 1.4127455 | 38.44276 | 310061.797 | 0.14 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.3386934 | 9.21632 | 74334.602 | 98.99 |
| ^3Au | 2 | 0.3541412 | 9.63667 | 77725.008 | 98.92 |
| ^3Au | 3 | 1.4127532 | 38.44297 | 310063.487 | 0.49 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -196.4814186250
2 ^1Ag -196.3856262901
3 ^1Ag -195.9360956797
1 ^3Ag -196.5199306281
2 ^3Ag -196.4990177612
3 ^3Ag -196.0115668729
1 ^1B3u -196.7798195984
2 ^1B3u -196.1450702721
3 ^1B3u -195.9521960270
1 ^3B3u -196.7916698759
2 ^3B3u -196.1664534682
3 ^3B3u -195.9626236298
1 ^1B2u -196.7798195601
2 ^1B2u -196.1450705745
3 ^1B2u -195.9521962062
1 ^3B2u -196.7916700995
2 ^3B2u -196.1664534806
3 ^3B2u -195.9626242148
1 ^1B1g -196.4833268557
2 ^1B1g -196.4814188179
3 ^1B1g -195.7658848701
1 ^3B1g -196.4990177612
2 ^3B1g -196.4835693557
3 ^3B1g -195.7658864061
1 ^1B1u -196.7617998066
2 ^1B1u -196.7421242228
3 ^1B1u -195.9877263251
1 ^3B1u -196.7889126317
2 ^3B1u -196.7705588740
3 ^3B1u -196.0192575636
1 ^1B2g -196.7736505145
2 ^1B2g -196.6350239029
3 ^1B2g -196.0788435884
1 ^3B2g -196.7903653638
2 ^3B2g -196.6379499624
3 ^3B2g -196.0986483792
1 ^1B3g -196.7736506012
2 ^1B3g -196.6350238438
3 ^1B3g -196.0788435750
1 ^3B3g -196.7903652167
2 ^3B3g -196.6379497733
3 ^3B3g -196.0986467988
1 ^1Au -196.7617998653
2 ^1Au -196.7565731233
3 ^1Au -195.6965067292
1 ^3Au -196.7705588708
2 ^3Au -196.7551110436
3 ^3Au -195.6964990303
Total SCF energy: -196.4934467705
Total RSTAR energy: -197.1092522404
Total CCSD energy: -197.1081444687
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6292211 | 17.12198 | 138098.072 | 97.59 |
| ^1Ag | 2 | 0.7393045 | 20.11750 | 162258.576 | 96.98 |
| ^1Ag | 3 | 1.0109037 | 27.50809 | 221867.705 | 0.65 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5899026 | 16.05207 | 129468.651 | 99.32 |
| ^3Ag | 2 | 0.6115795 | 16.64193 | 134226.187 | 99.19 |
| ^3Ag | 3 | 1.0725272 | 29.18495 | 235392.517 | 2.62 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.3402703 | 9.25923 | 74680.700 | 96.59 |
| ^1B3u | 2 | 0.9700610 | 26.39670 | 212903.770 | 95.30 |
| ^1B3u | 3 | 1.0222454 | 27.81671 | 224356.922 | 0.09 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3272111 | 8.90387 | 71814.529 | 98.97 |
| ^3B3u | 2 | 0.9486825 | 25.81496 | 208211.737 | 98.79 |
| ^3B3u | 3 | 0.9854018 | 26.81415 | 216270.704 | 0.22 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.3402703 | 9.25923 | 74680.700 | 96.59 |
| ^1B2u | 2 | 0.9700610 | 26.39670 | 212903.770 | 95.30 |
| ^1B2u | 3 | 1.0222454 | 27.81671 | 224356.922 | 0.09 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3272111 | 8.90387 | 71814.528 | 98.97 |
| ^3B2u | 2 | 0.9486825 | 25.81496 | 208211.737 | 98.79 |
| ^3B2u | 3 | 0.9854018 | 26.81415 | 216270.704 | 0.22 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.6276342 | 17.07880 | 137749.786 | 97.13 |
| ^1B1g | 2 | 0.6292205 | 17.12196 | 138097.929 | 96.73 |
| ^1B1g | 3 | 0.9929724 | 27.02015 | 217932.240 | 0.05 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.6115795 | 16.64193 | 134226.187 | 99.19 |
| ^3B1g | 2 | 0.6270843 | 17.06383 | 137629.103 | 99.07 |
| ^3B1g | 3 | 0.9528409 | 25.92812 | 209124.407 | 0.04 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.3522007 | 9.58387 | 77299.125 | 96.93 |
| ^1B1u | 2 | 0.3735431 | 10.16462 | 81983.230 | 96.70 |
| ^1B1u | 3 | 1.0994042 | 29.91631 | 241291.324 | 10.68 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.3237595 | 8.80994 | 71056.986 | 99.17 |
| ^3B1u | 2 | 0.3431519 | 9.33764 | 75313.144 | 99.10 |
| ^3B1u | 3 | 1.0705757 | 29.13185 | 234964.208 | 8.22 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.3401299 | 9.25541 | 74649.888 | 96.98 |
| ^1B2g | 2 | 0.4812984 | 13.09680 | 105632.788 | 96.73 |
| ^1B2g | 3 | 1.0262940 | 27.92688 | 225245.494 | 96.84 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.3226748 | 8.78043 | 70818.922 | 99.11 |
| ^3B2g | 2 | 0.4778199 | 13.00214 | 104869.344 | 98.98 |
| ^3B2g | 3 | 1.0073672 | 27.41186 | 221091.537 | 99.06 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.3401299 | 9.25541 | 74649.888 | 96.98 |
| ^1B3g | 2 | 0.4812984 | 13.09680 | 105632.788 | 96.73 |
| ^1B3g | 3 | 1.0262940 | 27.92688 | 225245.494 | 96.84 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.3226748 | 8.78043 | 70818.922 | 99.11 |
| ^3B3g | 2 | 0.4778199 | 13.00214 | 104869.344 | 98.98 |
| ^3B3g | 3 | 1.0073672 | 27.41186 | 221091.537 | 99.06 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.3522007 | 9.58387 | 77299.115 | 96.93 |
| ^1Au | 2 | 0.3575821 | 9.73030 | 78480.205 | 97.07 |
| ^1Au | 3 | 1.0808552 | 29.41157 | 237220.299 | 0.01 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.3431519 | 9.33764 | 75313.144 | 99.10 |
| ^3Au | 2 | 0.3592616 | 9.77601 | 78848.813 | 99.05 |
| ^3Au | 3 | 1.0306389 | 28.04511 | 226199.089 | 0.01 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -196.4789233474
2 ^1Ag -196.3688399907
3 ^1Ag -196.0972408131
1 ^3Ag -196.5182418838
2 ^3Ag -196.4965649551
3 ^3Ag -196.0356172376
1 ^1B3u -196.7678741601
2 ^1B3u -196.1380835081
3 ^1B3u -196.0858991082
1 ^3B3u -196.7809333972
2 ^3B3u -196.1594619822
3 ^3B3u -196.1227426270
1 ^1B2u -196.7678741600
2 ^1B2u -196.1380835080
3 ^1B2u -196.0858991083
1 ^3B2u -196.7809333981
2 ^3B2u -196.1594619823
3 ^3B2u -196.1227426266
1 ^1B1g -196.4805102573
2 ^1B1g -196.4789239984
3 ^1B1g -196.1151721117
1 ^3B1g -196.4965649551
2 ^3B1g -196.4810601273
3 ^3B1g -196.1553035515
1 ^1B1u -196.7559437369
2 ^1B1u -196.7346013841
3 ^1B1u -196.0087402908
1 ^3B1u -196.7843850174
2 ^3B1u -196.7649925344
3 ^3B1u -196.0375687550
1 ^1B2g -196.7680145498
2 ^1B2g -196.6268460675
3 ^1B2g -196.0818504736
1 ^3B2g -196.7854697131
2 ^3B2g -196.6303245756
3 ^3B2g -196.1007772951
1 ^1B3g -196.7680145498
2 ^1B3g -196.6268460675
3 ^1B3g -196.0818504736
1 ^3B3g -196.7854697133
2 ^3B3g -196.6303245752
3 ^3B3g -196.1007772964
1 ^1Au -196.7559437816
2 ^1Au -196.7505623402
3 ^1Au -196.0272892484
1 ^3Au -196.7649925334
2 ^3Au -196.7488828389
3 ^3Au -196.0775055771
Total SCF energy: -196.4934467705
Total RSTAR energy: -197.1081444687
Total CC3 energy: -197.1206317207
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6293366 | 17.12512 | 138123.426 | 96.85 |
| ^1Ag | 2 | 0.7362382 | 20.03406 | 161585.607 | 95.18 |
| ^1Ag | 3 | 0.7532398 | 20.49670 | 165317.029 | 0.14 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5925883 | 16.12515 | 130058.103 | 99.10 |
| ^3Ag | 2 | 0.6130967 | 16.68321 | 134559.179 | 98.91 |
| ^3Ag | 3 | 0.8022430 | 21.83014 | 176071.979 | 0.88 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.3406590 | 9.26980 | 74766.013 | 95.22 |
| ^1B3u | 2 | 0.7571859 | 20.60408 | 166183.087 | 0.06 |
| ^1B3u | 3 | 0.8794663 | 23.93150 | 193020.546 | 3.28 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3286030 | 8.94174 | 72120.023 | 98.53 |
| ^3B3u | 2 | 0.7386616 | 20.10000 | 162117.472 | 0.05 |
| ^3B3u | 3 | 0.7741089 | 21.06458 | 169897.272 | 0.61 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.3406590 | 9.26980 | 74766.013 | 95.22 |
| ^1B2u | 2 | 0.7571859 | 20.60408 | 166183.087 | 0.06 |
| ^1B2u | 3 | 0.8794663 | 23.93150 | 193020.546 | 3.28 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3286030 | 8.94174 | 72120.023 | 98.53 |
| ^3B2u | 2 | 0.7386616 | 20.10000 | 162117.472 | 0.05 |
| ^3B2u | 3 | 0.7741089 | 21.06458 | 169897.272 | 0.61 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.6284811 | 17.10184 | 137935.657 | 96.09 |
| ^1B1g | 2 | 0.6293366 | 17.12512 | 138123.427 | 95.55 |
| ^1B1g | 3 | 0.7532455 | 20.49685 | 165318.266 | 0.07 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.6130992 | 16.68328 | 134559.715 | 98.91 |
| ^3B1g | 2 | 0.6276760 | 17.07993 | 137758.959 | 98.72 |
| ^3B1g | 3 | 0.7079002 | 19.26294 | 155366.136 | 0.39 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.3532510 | 9.61245 | 77529.632 | 95.91 |
| ^1B1u | 2 | 0.3739119 | 10.17466 | 82064.165 | 95.51 |
| ^1B1u | 3 | 0.8114132 | 22.07968 | 178084.603 | 0.01 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.3262791 | 8.87851 | 71609.995 | 98.89 |
| ^3B1u | 2 | 0.3450425 | 9.38908 | 75728.075 | 98.79 |
| ^3B1u | 3 | 0.7818196 | 21.27439 | 171589.568 | 0.01 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.3404164 | 9.26320 | 74712.767 | 96.02 |
| ^1B2g | 2 | 0.4815022 | 13.10234 | 105677.523 | 95.40 |
| ^1B2g | 3 | 0.7996703 | 21.76014 | 175507.344 | 0.20 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.3238616 | 8.81272 | 71079.414 | 98.82 |
| ^3B2g | 2 | 0.4787633 | 13.02781 | 105076.397 | 98.53 |
| ^3B2g | 3 | 0.7869206 | 21.41320 | 172709.102 | 0.40 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.3404164 | 9.26320 | 74712.767 | 96.02 |
| ^1B3g | 2 | 0.4815022 | 13.10234 | 105677.523 | 95.40 |
| ^1B3g | 3 | 0.7996703 | 21.76014 | 175507.344 | 0.20 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.3238616 | 8.81272 | 71079.414 | 98.82 |
| ^3B3g | 2 | 0.4787633 | 13.02781 | 105076.397 | 98.53 |
| ^3B3g | 3 | 0.7869206 | 21.41320 | 172709.102 | 0.40 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.3532487 | 9.61239 | 77529.128 | 95.91 |
| ^1Au | 2 | 0.3588329 | 9.76434 | 78754.728 | 96.08 |
| ^1Au | 3 | 0.7628098 | 20.75711 | 167417.399 | 0.04 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.3450498 | 9.38928 | 75729.688 | 98.79 |
| ^3Au | 2 | 0.3606298 | 9.81324 | 79149.087 | 98.70 |
| ^3Au | 3 | 0.7487311 | 20.37401 | 164327.478 | 0.06 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -196.4912950816
2 ^1Ag -196.3843935182
3 ^1Ag -196.3673919087
1 ^3Ag -196.5280433963
2 ^3Ag -196.5075349826
3 ^3Ag -196.3183887502
1 ^1B3u -196.7799726958
2 ^1B3u -196.3634458573
3 ^1B3u -196.2411653930
1 ^3B3u -196.7920287165
2 ^3B3u -196.3819701594
3 ^3B3u -196.3465227822
1 ^1B2u -196.7799726958
2 ^1B2u -196.3634458573
3 ^1B2u -196.2411653930
1 ^3B2u -196.7920287165
2 ^3B2u -196.3819701593
3 ^3B2u -196.3465227821
1 ^1B1g -196.4921506160
2 ^1B1g -196.4912950735
3 ^1B1g -196.3673862704
1 ^3B1g -196.5075325436
2 ^3B1g -196.4929557148
3 ^3B1g -196.4127315139
1 ^1B1u -196.7673807202
2 ^1B1u -196.7467198680
3 ^1B1u -196.3092185596
1 ^3B1u -196.7943525721
2 ^3B1u -196.7755892177
3 ^3B1u -196.3388121143
1 ^1B2g -196.7802153045
2 ^1B2g -196.6391294914
3 ^1B2g -196.3209614131
1 ^3B2g -196.7967700766
2 ^3B2g -196.6418684249
3 ^3B2g -196.3337111446
1 ^1B3g -196.7802153045
2 ^1B3g -196.6391294914
3 ^1B3g -196.3209614131
1 ^3B3g -196.7967700766
2 ^3B3g -196.6418684249
3 ^3B3g -196.3337111448
1 ^1Au -196.7673830162
2 ^1Au -196.7617987735
3 ^1Au -196.3578219149
1 ^3Au -196.7755818710
2 ^3Au -196.7600019436
3 ^3Au -196.3719006341
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 242320.286 60722.769
Date and time (Linux) : Thu Jan 23 12:52:06 2020
Host name : nazare066.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 67 hours 18 minutes 44 seconds
Total wall time used in DALTON: 16 hours 52 minutes 4 seconds
Date and time (Linux) : Thu Jan 23 12:52:06 2020
Host name : nazare066.cluster
Reference in New Issue View Git Blame Copy Permalink