loos/BSE-PES
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
fc0df485ff
BSE-PES/Data/diatomics/F2/QZ/f2_f2-16.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

15792 lines
634 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 20:00:33 2020
Host name : nazare073.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 1.600
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: N2/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: D(oo,h)
Symmetry Independent Centres
----------------------------
9 : 0.00000000 0.00000000 0.80000000 Isotope 1
The following elements were found: X Y Z
SYMGRP: Point group information
-------------------------------
@ Full point group is: D(oo,h)
@ Represented as: D2h
@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
Reflection in the xy-plane
* Group multiplication table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
E | E C2z C2y C2x i Oxy Oxz Oyz
C2z | C2z E C2x C2y Oxy i Oyz Oxz
C2y | C2y C2x E C2z Oxz Oyz i Oxy
C2x | C2x C2y C2z E Oyz Oxz Oxy i
i | i Oxy Oxz Oyz E C2z C2y C2x
Oxy | Oxy i Oyz Oxz C2z E C2x C2y
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
Oyz | Oyz Oxz Oxy i C2x C2y C2z E
* Character table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
Ag | 1 1 1 1 1 1 1 1
B3u | 1 -1 -1 1 -1 1 1 -1
B2u | 1 -1 1 -1 -1 1 -1 1
B1g | 1 1 -1 -1 1 1 -1 -1
B1u | 1 1 -1 -1 -1 -1 1 1
B2g | 1 -1 1 -1 1 -1 1 -1
B3g | 1 -1 -1 1 1 -1 -1 1
Au | 1 1 1 1 -1 -1 -1 -1
* Direct product table
| Ag B3u B2u B1g B1u B2g B3g Au
-----+----------------------------------------
Ag | Ag B3u B2u B1g B1u B2g B3g Au
B3u | B3u Ag B1g B2u B2g B1u Au B3g
B2u | B2u B1g Ag B3u B3g Au B1u B2g
B1g | B1g B2u B3u Ag Au B3g B2g B1u
B1u | B1u B2g B3g Au Ag B3u B2u B1g
B2g | B2g B1u Au B3g B3u Ag B1g B2u
B3g | B3g Au B1u B2g B2u B1g Ag B3u
Au | Au B3g B2g B1u B1g B2u B3u Ag
Isotopic Masses
---------------
F _1 18.998403
F _2 18.998403
Total mass: 37.996806 amu
Natural abundance: 100.000 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 1
Total number of atoms: 2
Basis set used is "cc-pVQZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
F 2 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
----------------------------------------------------------------------
total: 2 18.0000 166 140
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.8000000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.8000000000
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
Symmetry Ag ( 1)
1 F z [ 3 - 6 ]/2
Symmetry B3u ( 2)
2 F x [ 1 + 4 ]/2
Symmetry B2u ( 3)
3 F y [ 2 + 5 ]/2
Symmetry B1u ( 5)
4 F z [ 3 + 6 ]/2
Symmetry B2g ( 6)
5 F x [ 1 - 4 ]/2
Symmetry B3g ( 7)
6 F y [ 2 - 5 ]/2
Interatomic separations (in Angstrom):
--------------------------------------
F _1 F _2
------ ------
F _1: 0.000000
F _2: 0.846684 0.000000
Max interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F _2 F _1 0.846684
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 6.809721 0.000000 1.000000 0.000000
IC 6.809721 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 74214.35 MHz ( 2.475524 cm-1)
@ Nuclear repulsion energy : 50.625000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8
Symmetry Ag ( 1)
1 F s 1 + 2
2 F s 3 + 4
3 F s 5 + 6
4 F s 7 + 8
5 F s 9 + 10
6 F pz 15 - 16
7 F pz 21 - 22
8 F pz 27 - 28
9 F pz 33 - 34
10 F dxx 35 + 36
11 F dyy 41 + 42
12 F dzz 45 + 46
13 F dxx 47 + 48
14 F dyy 53 + 54
15 F dzz 57 + 58
16 F dxx 59 + 60
17 F dyy 65 + 66
18 F dzz 69 + 70
19 F fxxz 75 - 76
20 F fyyz 85 - 86
21 F fzzz 89 - 90
22 F fxxz 95 - 96
23 F fyyz 105 - 106
24 F fzzz 109 - 110
25 F g500 111 + 112
26 F g500 117 + 118
27 F g500 121 + 122
28 F g500 131 + 132
29 F g500 135 + 136
30 F g500 139 + 140
Symmetry B3u( 2)
31 F px 11 + 12
32 F px 17 + 18
33 F px 23 + 24
34 F px 29 + 30
35 F dxz 39 - 40
36 F dxz 51 - 52
37 F dxz 63 - 64
38 F fxxx 71 + 72
39 F fxyy 77 + 78
40 F fxzz 81 + 82
41 F fxxx 91 + 92
42 F fxyy 97 + 98
43 F fxzz 101 + 102
44 F g500 115 - 116
45 F g500 125 - 126
46 F g500 129 - 130
Symmetry B2u( 3)
47 F py 13 + 14
48 F py 19 + 20
49 F py 25 + 26
50 F py 31 + 32
51 F dyz 43 - 44
52 F dyz 55 - 56
53 F dyz 67 - 68
54 F fxxy 73 + 74
55 F fyyy 83 + 84
56 F fyzz 87 + 88
57 F fxxy 93 + 94
58 F fyyy 103 + 104
59 F fyzz 107 + 108
60 F g500 119 - 120
61 F g500 133 - 134
62 F g500 137 - 138
Symmetry B1g( 4)
63 F dxy 37 + 38
64 F dxy 49 + 50
65 F dxy 61 + 62
66 F fxyz 79 - 80
67 F fxyz 99 - 100
68 F g500 113 + 114
69 F g500 123 + 124
70 F g500 127 + 128
Symmetry B1u( 5)
71 F s 1 - 2
72 F s 3 - 4
73 F s 5 - 6
74 F s 7 - 8
75 F s 9 - 10
76 F pz 15 + 16
77 F pz 21 + 22
78 F pz 27 + 28
79 F pz 33 + 34
80 F dxx 35 - 36
81 F dyy 41 - 42
82 F dzz 45 - 46
83 F dxx 47 - 48
84 F dyy 53 - 54
85 F dzz 57 - 58
86 F dxx 59 - 60
87 F dyy 65 - 66
88 F dzz 69 - 70
89 F fxxz 75 + 76
90 F fyyz 85 + 86
91 F fzzz 89 + 90
92 F fxxz 95 + 96
93 F fyyz 105 + 106
94 F fzzz 109 + 110
95 F g500 111 - 112
96 F g500 117 - 118
97 F g500 121 - 122
98 F g500 131 - 132
99 F g500 135 - 136
100 F g500 139 - 140
Symmetry B2g( 6)
101 F px 11 - 12
102 F px 17 - 18
103 F px 23 - 24
104 F px 29 - 30
105 F dxz 39 + 40
106 F dxz 51 + 52
107 F dxz 63 + 64
108 F fxxx 71 - 72
109 F fxyy 77 - 78
110 F fxzz 81 - 82
111 F fxxx 91 - 92
112 F fxyy 97 - 98
113 F fxzz 101 - 102
114 F g500 115 + 116
115 F g500 125 + 126
116 F g500 129 + 130
Symmetry B3g( 7)
117 F py 13 - 14
118 F py 19 - 20
119 F py 25 - 26
120 F py 31 - 32
121 F dyz 43 + 44
122 F dyz 55 + 56
123 F dyz 67 + 68
124 F fxxy 73 - 74
125 F fyyy 83 - 84
126 F fyzz 87 - 88
127 F fxxy 93 - 94
128 F fyyy 103 - 104
129 F fyzz 107 - 108
130 F g500 119 + 120
131 F g500 133 + 134
132 F g500 137 + 138
Symmetry Au ( 8)
133 F dxy 37 - 38
134 F dxy 49 - 50
135 F dxy 61 - 62
136 F fxyz 79 + 80
137 F fxyz 99 + 100
138 F g500 113 - 114
139 F g500 123 - 124
140 F g500 127 - 128
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
All dipole components are zero by symmetry
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 6230657 ( 12.8% )
HERMIT - Megabytes written: 71.348
Time used in TWOINT is 1.64 seconds
Total CPU time used in HERMIT: 1.78 seconds
Total wall time used in HERMIT: 0.60 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
*** Output from Huckel module :
Using EWMO model: F
Using EHT model: T
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
Huckel EHT eigenvalues for symmetry : 1
-26.441656 -2.189683 -0.683623
Huckel EHT eigenvalues for symmetry : 2
-0.925118
Huckel EHT eigenvalues for symmetry : 3
-0.925118
Huckel EHT eigenvalues for symmetry : 5
-26.426873 -1.293692 -0.334873
Huckel EHT eigenvalues for symmetry : 6
-0.534882
Huckel EHT eigenvalues for symmetry : 7
-0.534882
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 20:00:34 2020
Host name : nazare073.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 0.24 seconds
WALL time used in FORMSUP is 0.20 seconds
@ 1 -197.247875123 5.51D+00 -1.97D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.975030
@ MULPOP F _1 -0.00; F _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -197.947032949 1.32D+00 -6.99D-01 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.967974
@ MULPOP F _1 0.00; F _2 0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -198.000626032 3.84D-01 -5.36D-02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.980185
@ MULPOP F _1 0.00; F _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -198.005682632 7.45D-02 -5.06D-03 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.976327
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 5 -198.005979320 8.94D-03 -2.97D-04 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.977000
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 6 -198.005983377 8.71D-04 -4.06D-06 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.976926
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -198.005983425 1.59D-04 -4.80D-08 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.976931
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 8 -198.005983427 1.32D-05 -1.48D-09 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.976930
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 9 -198.005983427 8.60D-07 -1.16D-11 3 1 1 0 2 1 1 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -198.005983426628 8.60D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 18
Orbital occupations : 3 1 1 0 2 1 1 0
Sym Hartree-Fock orbital energies
1 Ag -26.37936258 -2.48420444 -1.01263329 0.46964233 0.60223716
1.31881743 1.79366270 2.03049643 2.77219572 4.22966847
4.55162426 5.09250286 5.15628647 5.64857550 7.69579601
11.00507217 11.50621348 11.64728820 12.53065256 13.62691724
14.83709663 15.11992153 15.35059380
2 B3u -1.14206175 0.50520407 1.76350204 2.03078908 4.07593719
4.52166004 5.05777197 6.08017056 10.97549639 12.28129180
14.41784262 14.99914243 15.22624964 17.14205345 30.94436082
33.84360923
3 B2u -1.14206175 0.50520407 1.76350204 2.03078908 4.07593719
4.52166004 5.05777197 6.08017056 10.97549639 12.28129180
14.41784262 14.99914243 15.22624964 17.14205345 30.94436082
33.84360923
4 B1g 1.31881751 4.22966847 5.15628651 11.50621348 11.64728818
14.83709691 15.35059345 31.07658264
5 B1u -26.37543095 -1.27769983 0.40665566 1.02202280 1.28777702
1.93480752 1.99795002 2.66966522 3.95570920 5.34820977
5.52631210 5.62436579 6.14916496 6.86170753 9.47378945
11.49064797 12.19554947 14.48867091 14.75819180 15.14918670
15.32948677 16.96355432
6 B2g -0.42155656 0.69993175 2.16861176 2.63749830 4.89556636
4.93091307 5.60484889 8.13013985 12.75992568 13.58157310
14.74456969 15.30989796 15.73499932 20.87113103 31.97882452
36.32602938
7 B3g -0.42155656 0.69993175 2.16861176 2.63749830 4.89556636
4.93091307 5.60484889 8.13013985 12.75992568 13.58157310
14.74456969 15.30989796 15.73499932 20.87113103 31.97882452
36.32602938
8 Au 1.93480769 5.34820979 6.14916491 12.19554947 14.48867092
15.32948674 16.96355427 31.52623872
E(LUMO) : 0.40665566 au (symmetry 5)
- E(HOMO) : -0.42155656 au (symmetry 7)
------------------------------------------
gap : 0.82821222 au
NOTE: MOLECULAR ORBITALS ARE NOT CANONICAL HARTREE-FOCK ORBITALS
Largest off-diagonal Fock matrix element is 8.60D-04
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.472 0.281
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -198.005983426628
@ Nuclear repulsion: 50.625000000000
@ Electronic energy: -248.630983426628
@ Final gradient norm: 0.000000859898
Date and time (Linux) : Wed Jan 22 20:00:34 2020
Host name : nazare073.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 22Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (Ag )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7087 -0.0120 0.0019 0.0838 -0.0099 0.0000 0.1265
2 F :s 0.0091 0.6308 0.2629 0.0631 0.0084 0.0000 0.7620
3 F :s -0.0001 0.0123 -0.0331 -0.8566 0.3240 -0.0000 -1.7754
4 F :s -0.0024 -0.0894 0.0634 0.0790 0.0042 0.0000 1.3398
5 F :s -0.0029 -0.1244 0.1984 2.9689 -0.4162 0.0000 2.5629
6 F :pz -0.0131 -0.3664 0.6826 -0.1793 -0.1194 0.0000 -0.2158
7 F :pz 0.0065 -0.0086 -0.0025 0.1798 0.2859 -0.0000 -0.3880
8 F :pz 0.0071 0.1221 -0.0813 -0.8396 -1.6931 -0.0000 2.6097
9 F :pz 0.0030 0.0803 -0.0853 0.2705 1.6964 -0.0000 -1.2463
10 F :dxx -0.0006 -0.0007 0.0020 -0.0306 0.0049 -0.0058 -0.0535
11 F :dyy -0.0006 -0.0007 0.0020 -0.0306 0.0049 0.0058 -0.0535
12 F :dzz -0.0002 0.0039 -0.0035 -0.0298 0.0013 -0.0000 -0.0160
13 F :dxx 0.0002 -0.0073 0.0051 -0.0576 0.0089 -0.0247 -0.1186
14 F :dyy 0.0002 -0.0073 0.0051 -0.0576 0.0089 0.0247 -0.1186
15 F :dzz -0.0005 0.0270 -0.0240 -0.0687 0.0902 -0.0000 -0.2444
16 F :dxx -0.0001 -0.0000 -0.0091 -0.5607 0.1912 -0.3027 -1.0696
17 F :dyy -0.0001 -0.0000 -0.0091 -0.5607 0.1912 0.3027 -1.0696
18 F :dzz 0.0001 0.0078 -0.0234 -0.5668 0.0440 -0.0000 -0.3558
22 F :fxxz -0.0002 -0.0046 0.0009 0.0859 0.1655 0.0004 -0.2197
23 F :fyyz -0.0002 -0.0046 0.0009 0.0859 0.1655 -0.0004 -0.2197
24 F :fzzz -0.0003 -0.0084 0.0040 0.0871 0.2017 0.0000 -0.3421
25 F :g500 -0.0001 0.0005 -0.0002 -0.0102 0.0027 0.0060 -0.0180
26 F :g500 -0.0002 0.0009 -0.0005 -0.0203 0.0054 -0.0000 -0.0361
27 F :g500 -0.0001 -0.0006 0.0006 -0.0206 0.0055 0.0046 -0.0385
28 F :g500 -0.0001 0.0005 -0.0002 -0.0102 0.0027 -0.0060 -0.0180
29 F :g500 -0.0001 -0.0006 0.0006 -0.0206 0.0055 -0.0046 -0.0385
Orbital 8 9 10 11 12 13
1 F :s -0.1797 -0.0619 -0.0000 0.1717 -0.3494 -0.0000
2 F :s -1.0399 -0.2786 -0.0000 0.4053 -0.7565 -0.0000
3 F :s 1.4929 0.2326 0.0000 -4.0693 4.1437 0.0000
4 F :s -2.2694 -3.6543 -0.0000 5.1811 -7.5556 -0.0000
5 F :s -2.3013 0.6219 -0.0000 2.0083 -2.1107 -0.0000
6 F :pz -0.4893 0.0963 -0.0000 -0.0464 0.2653 -0.0000
7 F :pz -0.6721 2.5865 0.0000 -0.1173 -0.2249 0.0000
8 F :pz 3.6338 -9.1650 0.0000 3.2693 2.4812 0.0000
9 F :pz -0.7619 -0.1864 -0.0000 -0.9587 -0.5098 0.0000
10 F :dxx 0.0534 0.0126 -0.0250 -0.0743 0.1451 -0.0656
11 F :dyy 0.0534 0.0126 0.0250 -0.0743 0.1451 0.0656
12 F :dzz 0.0713 0.0619 0.0000 -0.0529 0.1588 0.0000
13 F :dxx 0.1137 0.0648 -0.0161 -0.1847 0.3598 -0.0217
14 F :dyy 0.1137 0.0648 0.0161 -0.1847 0.3598 0.0217
15 F :dzz 0.0223 -0.3663 0.0000 -0.9181 0.0339 0.0000
16 F :dxx 0.7383 -0.3875 0.1521 -1.1769 1.0014 0.1755
17 F :dyy 0.7383 -0.3875 -0.1521 -1.1769 1.0014 -0.1755
18 F :dzz 1.2731 1.8639 0.0000 -0.1691 1.5770 0.0000
19 F :fxxz -0.0203 0.0205 -0.0211 -0.0309 -0.0376 0.0197
20 F :fyyz -0.0203 0.0205 0.0211 -0.0309 -0.0376 -0.0197
21 F :fzzz -0.0148 0.0558 0.0000 -0.0052 -0.0193 -0.0000
22 F :fxxz -0.3537 1.0906 0.2750 -0.3528 -0.3383 -0.1649
23 F :fyyz -0.3537 1.0906 -0.2750 -0.3528 -0.3383 0.1649
24 F :fzzz -0.4401 0.8659 -0.0000 -0.6900 -0.5335 -0.0000
25 F :g500 0.0187 0.0040 -0.0181 -0.0335 0.0495 -0.0427
26 F :g500 0.0375 0.0080 0.0000 -0.0670 0.0991 0.0000
27 F :g500 0.0372 0.0183 -0.0127 -0.0714 0.1020 -0.0514
28 F :g500 0.0187 0.0040 0.0181 -0.0335 0.0495 0.0427
29 F :g500 0.0372 0.0183 0.0127 -0.0714 0.1020 0.0514
30 F :g500 0.0286 0.0415 0.0000 0.0110 0.0719 -0.0000
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.6857 -0.2495 0.0316 -0.6829 0.0000 0.3496 -0.5490
2 F :px 0.0002 0.4479 -0.3408 -1.5193 0.0000 0.0806 1.2506
3 F :px -0.0338 -2.1554 1.7074 6.5114 0.0000 -0.1036 -6.8470
4 F :px -0.0867 0.9900 -0.2918 -0.6131 -0.0000 -0.0703 0.6575
5 F :dxz -0.0065 0.0053 0.0129 0.0009 0.0000 0.1158 0.0253
6 F :dxz -0.0257 0.0130 0.0636 0.0156 0.0000 0.0834 0.0554
7 F :dxz -0.0171 0.0059 0.7458 -0.1017 0.0000 -0.5068 -0.0464
8 F :fxxx -0.0003 0.0120 -0.0057 -0.0311 0.0128 -0.0095 0.0710
9 F :fxyy -0.0003 0.0120 -0.0057 -0.0311 -0.0384 -0.0095 0.0710
10 F :fxzz 0.0035 0.0105 -0.0073 -0.0364 0.0000 -0.0106 0.0748
11 F :fxxx -0.0002 0.2298 -0.1588 -0.7246 -0.1354 -0.0183 1.0546
12 F :fxyy -0.0002 0.2298 -0.1588 -0.7246 0.4062 -0.0183 1.0546
13 F :fxzz 0.0065 0.2230 -0.1677 -0.7229 -0.0000 -0.1422 0.9414
14 F :g500 0.0002 0.0011 -0.0176 0.0005 0.0013 0.0796 0.0124
15 F :g500 0.0002 0.0011 -0.0176 0.0005 -0.0039 0.0796 0.0124
16 F :g500 -0.0009 0.0008 -0.0085 0.0033 -0.0000 0.0590 0.0102
Orbital 8 9 10 11
1 F :px 0.0368 0.0000 -1.6531 4.8898
2 F :px 0.5550 0.0000 0.7771 -2.3628
3 F :px -0.7478 -0.0000 1.3298 -5.3710
4 F :px -0.0175 0.0000 0.3659 -0.9929
5 F :dxz -0.0745 0.0000 0.0775 0.0509
6 F :dxz -0.0779 -0.0000 -1.2230 -1.2747
7 F :dxz 0.5910 -0.0000 -0.1867 -0.0685
8 F :fxxx -0.0154 0.0094 -0.0713 0.0135
9 F :fxyy -0.0154 -0.0282 -0.0713 0.0135
10 F :fxzz 0.0520 -0.0000 0.1872 0.1434
11 F :fxxx 0.2796 -0.0226 -0.0965 0.5281
12 F :fxyy 0.2796 0.0678 -0.0965 0.5281
13 F :fxzz -0.4991 0.0000 -0.1272 0.5158
14 F :g500 -0.0600 -0.1305 0.2829 0.1867
15 F :g500 -0.0600 0.3914 0.2829 0.1867
16 F :g500 -0.0591 0.0000 0.0322 0.1388
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.6857 -0.2495 0.0316 -0.6829 0.0000 0.3496 -0.5490
2 F :py 0.0002 0.4479 -0.3408 -1.5193 -0.0000 0.0806 1.2506
3 F :py -0.0338 -2.1554 1.7074 6.5114 0.0000 -0.1036 -6.8470
4 F :py -0.0867 0.9900 -0.2918 -0.6131 -0.0000 -0.0703 0.6575
5 F :dyz -0.0065 0.0053 0.0129 0.0009 0.0000 0.1158 0.0253
6 F :dyz -0.0257 0.0130 0.0636 0.0156 0.0000 0.0834 0.0554
7 F :dyz -0.0171 0.0059 0.7458 -0.1017 0.0000 -0.5068 -0.0464
8 F :fxxy -0.0003 0.0120 -0.0057 -0.0311 -0.0384 -0.0095 0.0710
9 F :fyyy -0.0003 0.0120 -0.0057 -0.0311 0.0128 -0.0095 0.0710
10 F :fyzz 0.0035 0.0105 -0.0073 -0.0364 0.0000 -0.0106 0.0748
11 F :fxxy -0.0002 0.2298 -0.1588 -0.7246 0.4062 -0.0183 1.0546
12 F :fyyy -0.0002 0.2298 -0.1588 -0.7246 -0.1354 -0.0183 1.0546
13 F :fyzz 0.0065 0.2230 -0.1677 -0.7229 -0.0000 -0.1422 0.9414
14 F :g500 0.0002 0.0011 -0.0176 0.0005 -0.0039 0.0796 0.0124
15 F :g500 0.0002 0.0011 -0.0176 0.0005 0.0013 0.0796 0.0124
16 F :g500 -0.0009 0.0008 -0.0085 0.0033 -0.0000 0.0590 0.0102
Orbital 8 9 10 11
1 F :py 0.0368 0.0000 -1.6531 4.8898
2 F :py 0.5550 -0.0000 0.7771 -2.3628
3 F :py -0.7478 -0.0000 1.3298 -5.3710
4 F :py -0.0175 0.0000 0.3659 -0.9929
5 F :dyz -0.0745 0.0000 0.0775 0.0509
6 F :dyz -0.0779 -0.0000 -1.2230 -1.2747
7 F :dyz 0.5910 0.0000 -0.1867 -0.0685
8 F :fxxy -0.0154 -0.0282 -0.0713 0.0135
9 F :fyyy -0.0154 0.0094 -0.0713 0.0135
10 F :fyzz 0.0520 -0.0000 0.1872 0.1434
11 F :fxxy 0.2796 0.0678 -0.0965 0.5281
12 F :fyyy 0.2796 -0.0226 -0.0965 0.5281
13 F :fyzz -0.4991 0.0000 -0.1272 0.5158
14 F :g500 -0.0600 0.3914 0.2829 0.1867
15 F :g500 -0.0600 -0.1305 0.2829 0.1867
16 F :g500 -0.0591 0.0000 0.0322 0.1388
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :dxy 0.0116 -0.0501 0.1313 -0.0000 -0.0297 -0.1760 -0.0312
2 F :dxy 0.0496 -0.0321 0.0429 0.0000 0.0362 3.9885 0.3494
3 F :dxy 0.6054 0.3042 -0.3509 0.0000 0.0725 0.0930 -0.0093
4 F :fxyz -0.0041 -0.0423 -0.0394 0.0000 -0.2277 -0.0687 0.7919
5 F :fxyz -0.0009 0.5500 0.3297 -0.0000 0.1427 0.0028 -0.3340
6 F :g500 -0.0121 -0.0361 0.0854 -0.1994 -0.0858 -0.5036 -0.0822
7 F :g500 -0.0121 -0.0361 0.0854 0.1994 -0.0858 -0.5036 -0.0822
8 F :g500 -0.0092 -0.0254 0.1029 -0.0000 0.3584 -0.5014 0.1267
Orbital 8
1 F :dxy -3.7864
2 F :dxy 15.3404
3 F :dxy -0.4219
4 F :fxyz -0.0156
5 F :fxyz 0.0215
6 F :g500 -1.6404
7 F :g500 -1.6404
8 F :g500 -1.6291
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7086 -0.0028 -0.0139 0.1044 0.0212 0.0000 -0.0653
2 F :s 0.0075 0.6434 -0.2663 0.2828 -0.3571 0.0000 -0.1880
3 F :s 0.0004 0.0030 0.3747 -1.3830 -0.7893 -0.0000 0.2809
4 F :s -0.0020 0.0283 -3.1467 -5.0748 5.3517 0.0000 16.1263
5 F :s -0.0035 0.0929 -8.5443 20.0416 11.0004 -0.0000 -1.8387
6 F :pz -0.0130 0.2970 -0.0406 -0.2332 0.5268 0.0000 -0.8933
7 F :pz 0.0085 -0.0019 -0.3563 -0.4076 0.6201 0.0000 1.8467
8 F :pz 0.0035 -0.0612 4.4402 3.3997 -7.5040 -0.0000 -19.5665
9 F :pz 0.0033 -0.0458 3.5182 -4.3972 -3.3947 0.0000 -0.5933
10 F :dxx -0.0006 0.0025 0.0080 -0.0381 -0.0246 0.0012 0.0137
11 F :dyy -0.0006 0.0025 0.0080 -0.0381 -0.0246 -0.0012 0.0137
12 F :dzz 0.0000 -0.0008 -0.0047 -0.0435 0.0135 -0.0000 0.0516
13 F :dxx 0.0005 0.0019 0.0216 -0.0950 -0.0626 0.0387 0.0312
14 F :dyy 0.0005 0.0019 0.0216 -0.0950 -0.0626 -0.0387 0.0312
15 F :dzz -0.0019 -0.0024 -0.0037 -0.1675 0.0141 -0.0000 0.2131
16 F :dxx 0.0003 0.0080 0.2310 -1.5249 -0.5379 0.5361 1.0409
17 F :dyy 0.0003 0.0080 0.2310 -1.5249 -0.5379 -0.5361 1.0409
18 F :dzz 0.0004 -0.0029 -0.7968 -2.1763 1.4239 -0.0000 5.0138
19 F :fxxz -0.0003 0.0001 -0.0049 -0.0041 0.0089 0.0043 0.0258
20 F :fyyz -0.0003 0.0001 -0.0049 -0.0041 0.0089 -0.0043 0.0258
21 F :fzzz -0.0002 0.0007 0.0013 0.0060 -0.0025 -0.0000 -0.0102
22 F :fxxz 0.0001 0.0028 -0.2084 -0.1783 0.3562 -0.0344 0.9575
23 F :fyyz 0.0001 0.0028 -0.2084 -0.1783 0.3562 0.0344 0.9575
24 F :fzzz 0.0003 0.0040 -0.1000 -0.1137 0.1637 0.0000 0.5543
25 F :g500 -0.0001 0.0004 0.0053 -0.0139 -0.0109 -0.0098 -0.0016
26 F :g500 -0.0002 0.0007 0.0105 -0.0279 -0.0219 -0.0000 -0.0032
27 F :g500 -0.0000 0.0004 0.0020 -0.0266 -0.0058 -0.0041 0.0200
28 F :g500 -0.0001 0.0004 0.0053 -0.0139 -0.0109 0.0098 -0.0016
29 F :g500 -0.0000 0.0004 0.0020 -0.0266 -0.0058 0.0041 0.0200
30 F :g500 0.0000 0.0000 -0.0112 -0.0210 0.0186 -0.0000 0.0562
Orbital 8 9 10 11 12
1 F :s -0.2228 -0.0141 0.0000 -0.0333 -0.3829
2 F :s -1.3754 -0.0896 0.0000 -0.1978 -0.7772
3 F :s 3.3826 -0.8019 -0.0000 -0.8577 7.7655
4 F :s -3.9569 33.2821 0.0000 -12.8026 -11.4487
5 F :s -21.9931 3.1418 0.0000 5.3816 -16.4622
6 F :pz 0.1238 0.5962 0.0000 0.6190 0.0132
7 F :pz 0.0417 6.2813 0.0000 -6.0659 0.3759
8 F :pz 3.5425 -49.6862 -0.0000 30.1428 0.6434
9 F :pz 4.4978 -1.9068 -0.0000 -1.0135 2.8498
10 F :dxx 0.0833 -0.0173 -0.0690 0.0037 0.1781
11 F :dyy 0.0833 -0.0173 0.0690 0.0037 0.1781
12 F :dzz 0.0602 0.0628 -0.0000 0.0073 0.1701
13 F :dxx 0.2416 -0.0586 -0.0260 -0.0047 0.5892
14 F :dyy 0.2416 -0.0586 0.0260 -0.0047 0.5892
15 F :dzz 0.2814 0.4403 -0.0000 -0.4556 0.7854
16 F :dxx 2.6417 1.3599 0.4667 -1.9232 2.9672
17 F :dyy 2.6417 1.3599 -0.4667 -1.9232 2.9672
18 F :dzz 1.1169 8.8645 0.0000 -4.5928 2.2097
19 F :fxxz 0.0000 0.0844 0.0202 -0.0863 0.0004
20 F :fyyz 0.0000 0.0844 -0.0202 -0.0863 0.0004
21 F :fzzz -0.0091 -0.0219 0.0000 0.0090 -0.0162
22 F :fxxz -0.0865 2.8949 -0.2879 -2.0655 0.1739
23 F :fyyz -0.0865 2.8949 0.2879 -2.0655 0.1739
24 F :fzzz 0.0191 2.0435 0.0000 -2.4026 0.0982
25 F :g500 0.0354 -0.0188 -0.0454 -0.0052 0.0731
26 F :g500 0.0709 -0.0376 -0.0000 -0.0103 0.1462
27 F :g500 0.0515 0.0106 -0.0233 0.0060 0.1242
28 F :g500 0.0354 -0.0188 0.0454 -0.0052 0.0731
29 F :g500 0.0515 0.0106 0.0233 0.0060 0.1242
30 F :g500 0.0159 0.1105 -0.0000 -0.0195 0.0673
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.7745 -0.3571 0.5774 0.2266 0.4675 -0.0000 -0.4863
2 F :px 0.0050 0.5812 1.1240 2.4442 -1.0314 -0.0000 1.9891
3 F :px 0.0238 -2.4905 -3.5390 -12.0401 2.1264 0.0000 -11.8693
4 F :px 0.1738 2.3120 1.6532 0.1695 -1.3314 0.0000 0.3810
5 F :dxz 0.0023 -0.0069 -0.0359 0.0333 0.0443 -0.0000 0.0231
6 F :dxz 0.0054 0.0218 0.0448 -0.0608 -0.3312 0.0000 -0.1602
7 F :dxz -0.0034 -0.2196 -1.8138 3.2599 2.3845 -0.0000 2.7366
8 F :fxxx 0.0005 0.0115 0.0222 0.0265 -0.0437 0.0142 0.0600
9 F :fxyy 0.0005 0.0115 0.0222 0.0265 -0.0437 -0.0425 0.0600
10 F :fxzz 0.0000 0.0097 0.0143 0.0301 -0.0315 -0.0000 0.0699
11 F :fxxx 0.0030 0.2601 0.4719 1.0587 -0.5450 -0.1723 1.3646
12 F :fxyy 0.0030 0.2601 0.4719 1.0587 -0.5450 0.5168 1.3646
13 F :fxzz 0.0033 0.3193 0.7856 0.6029 -1.5590 -0.0000 0.3410
14 F :g500 -0.0002 -0.0032 -0.0107 0.0036 0.0321 0.0003 0.0082
15 F :g500 -0.0002 -0.0032 -0.0107 0.0036 0.0321 -0.0010 0.0082
16 F :g500 0.0000 -0.0079 -0.0396 0.0594 0.1171 -0.0000 0.0832
Orbital 8 9 10 11
1 F :px -0.0803 2.3985 -0.0000 4.1413
2 F :px -0.3281 -0.6697 -0.0000 -1.6388
3 F :px -1.8834 -1.5533 -0.0000 -6.6415
4 F :px -0.5082 -0.0357 -0.0000 -0.8956
5 F :dxz 0.3447 -0.1714 0.0000 -0.0762
6 F :dxz -0.1042 -0.1928 -0.0000 1.6840
7 F :dxz 2.2348 -1.4787 0.0000 0.8770
8 F :fxxx -0.0161 0.0488 0.0107 -0.0268
9 F :fxyy -0.0161 0.0488 -0.0322 -0.0268
10 F :fxzz 0.0125 0.0225 0.0000 0.1606
11 F :fxxx 0.0125 0.2423 0.0312 0.6366
12 F :fxyy 0.0125 0.2423 -0.0935 0.6366
13 F :fxzz -1.4206 1.2006 -0.0000 0.1888
14 F :g500 0.1970 0.0861 -0.1692 -0.2546
15 F :g500 0.1970 0.0861 0.5075 -0.2546
16 F :g500 0.2565 -0.4077 0.0000 -0.0532
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.7745 -0.3571 0.5774 0.2266 0.4675 -0.0000 -0.4863
2 F :py 0.0050 0.5812 1.1240 2.4442 -1.0314 -0.0000 1.9891
3 F :py 0.0238 -2.4905 -3.5390 -12.0401 2.1264 0.0000 -11.8693
4 F :py 0.1738 2.3120 1.6532 0.1695 -1.3314 0.0000 0.3810
5 F :dyz 0.0023 -0.0069 -0.0359 0.0333 0.0443 -0.0000 0.0231
6 F :dyz 0.0054 0.0218 0.0448 -0.0608 -0.3312 0.0000 -0.1602
7 F :dyz -0.0034 -0.2196 -1.8138 3.2599 2.3845 -0.0000 2.7366
8 F :fxxy 0.0005 0.0115 0.0222 0.0265 -0.0437 -0.0425 0.0600
9 F :fyyy 0.0005 0.0115 0.0222 0.0265 -0.0437 0.0142 0.0600
10 F :fyzz 0.0000 0.0097 0.0143 0.0301 -0.0315 -0.0000 0.0699
11 F :fxxy 0.0030 0.2601 0.4719 1.0587 -0.5450 0.5168 1.3646
12 F :fyyy 0.0030 0.2601 0.4719 1.0587 -0.5450 -0.1723 1.3646
13 F :fyzz 0.0033 0.3193 0.7856 0.6029 -1.5590 -0.0000 0.3410
14 F :g500 -0.0002 -0.0032 -0.0107 0.0036 0.0321 -0.0010 0.0082
15 F :g500 -0.0002 -0.0032 -0.0107 0.0036 0.0321 0.0003 0.0082
16 F :g500 0.0000 -0.0079 -0.0396 0.0594 0.1171 -0.0000 0.0832
Orbital 8 9 10 11
1 F :py -0.0803 2.3985 -0.0000 4.1413
2 F :py -0.3281 -0.6697 -0.0000 -1.6388
3 F :py -1.8834 -1.5533 0.0000 -6.6415
4 F :py -0.5082 -0.0357 -0.0000 -0.8956
5 F :dyz 0.3447 -0.1714 0.0000 -0.0762
6 F :dyz -0.1042 -0.1928 -0.0000 1.6840
7 F :dyz 2.2348 -1.4787 0.0000 0.8770
8 F :fxxy -0.0161 0.0488 -0.0322 -0.0268
9 F :fyyy -0.0161 0.0488 0.0107 -0.0268
10 F :fyzz 0.0125 0.0225 0.0000 0.1606
11 F :fxxy 0.0125 0.2423 -0.0935 0.6366
12 F :fyyy 0.0125 0.2423 0.0312 0.6366
13 F :fyzz -1.4206 1.2006 -0.0000 0.1888
14 F :g500 0.1970 0.0861 0.5075 -0.2546
15 F :g500 0.1970 0.0861 -0.1692 -0.2546
16 F :g500 0.2565 -0.4077 0.0000 -0.0532
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :dxy 0.0024 0.1381 -0.1028 -0.0000 -0.0983 0.2065 -0.1608
2 F :dxy 0.0778 0.0513 0.0783 0.0000 2.9316 -2.5210 1.8866
3 F :dxy 1.0723 -0.9334 -0.4404 0.0000 0.4267 0.3510 -0.0924
4 F :fxyz 0.0086 -0.0405 -0.0754 -0.0000 0.1471 0.6146 0.5795
5 F :fxyz -0.0691 0.5759 1.2532 0.0000 -0.6012 -0.9237 0.3000
6 F :g500 -0.0197 0.0908 -0.0611 -0.2092 -0.4178 0.2839 -0.1843
7 F :g500 -0.0197 0.0908 -0.0611 0.2092 -0.4178 0.2839 -0.1843
8 F :g500 -0.0083 0.0466 -0.0868 -0.0000 0.0733 0.6870 -0.7955
Orbital 8
1 F :dxy -3.7958
2 F :dxy 15.3280
3 F :dxy -0.4914
4 F :fxyz 0.0235
5 F :fxyz -0.0327
6 F :g500 -1.6280
7 F :g500 -1.6280
8 F :g500 -1.6366
Total CPU time used in SIRIUS : 0.51 seconds
Total wall time used in SIRIUS : 0.29 seconds
Date and time (Linux) : Wed Jan 22 20:00:34 2020
Host name : nazare073.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 : -198.6108692415127450
Iter. 1: Coupled cluster CC2 energy : -198.6108413606332590
Iter. 2: Coupled cluster CC2 energy : -198.6129089336290008
Iter. 3: Coupled cluster CC2 energy : -198.6130967192515584
Iter. 4: Coupled cluster CC2 energy : -198.6130375963536210
Iter. 5: Coupled cluster CC2 energy : -198.6130348894706685
Iter. 6: Coupled cluster CC2 energy : -198.6130359760616955
Iter. 7: Coupled cluster CC2 energy : -198.6130360255906737
Iter. 8: Coupled cluster CC2 energy : -198.6130359934276441
Iter. 9: Coupled cluster CC2 energy : -198.6130359936125558
CC2 energy converged to within 0.10D-07 is -198.613035993613
Final 2-norm of the CC vector function: 1.93491291D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.0059834266
Total MP2 energy: -198.6108692415
Total CC2 energy: -198.6130359936
+--------------------------------------------+
! 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. 55
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7382087890 20.0876829839
2 0.8100964046 22.0438445135
3 1.0727488056 29.1909799107
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.874827204641150
@@ 1 2 -197.802939588983264
@@ 1 3 -197.540287187985768
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.0877 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3693 %
Double Excitation Contribution : 2.6307 %
||T1||/||T2|| : 6.0838
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 | | -0.695426 |
| 7 7 | 1 1 | 183 | | 0.695426 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | 0.051065 |
| 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.051065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.197352
Printed all double excitations greater than 0.032439
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4793 %
Double Excitation Contribution : 3.5207 %
||T1||/||T2|| : 5.2349
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 | | 0.683543 |
| 7 7 | 1 1 | 183 | | 0.683543 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | -0.053758 |
| 7 6 7 6 | 1 1 1 1 | 183 168 | 16821 | -0.089011 |
| 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.053758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.196448
Printed all double excitations greater than 0.037527
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.1910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4842 %
Double Excitation Contribution : 3.5158 %
||T1||/||T2|| : 5.2386
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 | | 0.956102 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.043993 |
| 6 1 6 1 | 1 1 1 3 | 168 55 | 14083 | -0.059001 |
| 7 1 7 1 | 1 1 1 3 | 183 55 | 16708 | -0.059001 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.196453
Printed all double excitations greater than 0.037501
--------------------------
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. 55
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7026336935 19.1196353919
2 0.7234475374 19.6860088951
3 1.0141501424 27.5964291709
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.910402300142124
@@ 1 2 -197.889588456243672
@@ 1 3 -197.598885851233121
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.1196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1314 %
Double Excitation Contribution (+/-): 0.4128 % / 0.4558 %
||T1||/||T2|| : 10.6832
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 | | 0.692552 |
| 7 7 | 1 1 | 183 | | 0.692552 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | -0.036466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.199130
Printed all double excitations greater than 0.018640
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0125 %
Double Excitation Contribution (+/-): 0.2917 % / 0.6958 %
||T1||/||T2|| : 10.0133
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 | | 0.699376 |
| 7 7 | 1 1 | 183 | | -0.699376 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | -0.041878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.199010
Printed all double excitations greater than 0.019875
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.5964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8725 %
Double Excitation Contribution (+/-): 0.3856 % / 0.7420 %
||T1||/||T2|| : 9.3642
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 | | 0.956899 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 3 | 168 55 | (-) 14083 | -0.028331 |
| 7 1 7 1 | 1 1 1 3 | 183 55 | (-) 16708 | -0.028331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.198869
Printed all double excitations greater than 0.021237
*******************************************************************************
--------------------------
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. 31
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4704723753 12.8022045653
2 1.0029925723 27.2928162433
3 1.0979557750 29.8768964387
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.142563618282480
@@ 2 2 -197.610043421361667
@@ 2 3 -197.515080218626650
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3170 %
Double Excitation Contribution : 3.6830 %
||T1||/||T2|| : 5.1139
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 | | 0.976914 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 11 11 1 2 | 56 150 | 21810 | -0.042030 |
| 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | -0.083152 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | -0.070382 |
| 5 5 6 5 | 7 10 1 2 | 117 149 | 21725 | -0.039823 |
| 8 5 7 5 | 6 10 1 2 | 144 149 | 21752 | -0.041593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.196282
Printed all double excitations greater than 0.038382
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.2928 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1717 %
Double Excitation Contribution : 2.8283 %
||T1||/||T2|| : 5.8615
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 | | 0.886819 |
| 5 6 | 3 1 | 113 | | -0.386742 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 13 1 2 | 4 152 | 22050 | -0.047405 |
| 5 5 6 5 | 25 12 1 2 | 135 151 | 22035 | -0.062402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.197151
Printed all double excitations greater than 0.033635
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.8769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4015 %
Double Excitation Contribution : 3.5985 %
||T1||/||T2|| : 5.1758
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 | | 0.960020 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 12 15 1 2 | 92 42 | 6078 | -0.059367 |
| 6 1 5 1 | 12 15 2 2 | 107 42 | 6093 | -0.055651 |
| 5 1 6 1 | 15 14 1 2 | 125 41 | 5965 | -0.055828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.196369
Printed all double excitations greater than 0.037939
*******************************************************************************
--------------------------
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. 31
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4564238322 12.4199242599
2 0.9634627558 26.2171552194
3 1.0820364820 29.4437104421
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.156612161438801
@@ 2 2 -197.649573237837558
@@ 2 3 -197.530999511566733
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7508 %
Double Excitation Contribution (+/-): 0.4055 % / 0.8437 %
||T1||/||T2|| : 8.8912
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 | | 0.985035 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | 0.037628 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (+) 21853 | -0.030887 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | 0.034884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.198747
Printed all double excitations greater than 0.022353
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.2172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1907 %
Double Excitation Contribution (+/-): 0.2538 % / 0.5555 %
||T1||/||T2|| : 11.0705
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 | | 0.825718 |
| 5 6 | 3 1 | 113 | | -0.487980 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 13 1 2 | 4 152 | (-) 22050 | 0.020360 |
| 5 5 6 5 | 25 12 1 2 | 135 151 | (-) 22035 | 0.020904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.199189
Printed all double excitations greater than 0.017993
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.4437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8341 %
Double Excitation Contribution (+/-): 0.3775 % / 0.7884 %
||T1||/||T2|| : 9.2072
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 | | 0.333507 |
| 2 1 | 1 3 | 31 | | 0.852950 |
| 5 6 | 3 1 | 113 | | 0.343408 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 12 15 1 2 | 92 42 | (-) 6078 | 0.025657 |
| 6 1 5 1 | 12 15 2 2 | 107 42 | (-) 6093 | 0.024296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.198831
Printed all double excitations greater than 0.021595
*******************************************************************************
--------------------------
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. 31
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4704723753 12.8022045653
2 1.0029925723 27.2928162433
3 1.0979557750 29.8768964387
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.142563618282480
@@ 3 2 -197.610043421361667
@@ 3 3 -197.515080218626281
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3170 %
Double Excitation Contribution : 3.6830 %
||T1||/||T2|| : 5.1139
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 | | 0.976914 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 11 22 2 2 | 26 161 | 23386 | -0.042030 |
| 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | -0.070382 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | -0.083152 |
| 7 5 5 5 | 7 21 1 2 | 87 160 | 23301 | -0.039823 |
| 5 5 7 5 | 11 21 1 2 | 129 160 | 23343 | -0.041593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.196282
Printed all double excitations greater than 0.038382
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.2928 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1717 %
Double Excitation Contribution : 2.8283 %
||T1||/||T2|| : 5.8615
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 | | 0.886819 |
| 5 7 | 3 1 | 121 | | -0.386742 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 10 23 2 2 | 105 162 | 23611 | -0.047405 |
| 5 5 7 5 | 2 23 1 2 | 120 162 | 23626 | -0.062402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.197151
Printed all double excitations greater than 0.033635
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.8769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4015 %
Double Excitation Contribution : 3.5985 %
||T1||/||T2|| : 5.1758
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 | | 0.960020 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 12 15 1 2 | 92 42 | 6078 | -0.055651 |
| 7 1 5 1 | 12 15 2 2 | 107 42 | 6093 | -0.059367 |
| 5 1 7 1 | 7 14 1 2 | 125 41 | 5965 | -0.055828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.196369
Printed all double excitations greater than 0.037939
*******************************************************************************
--------------------------
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. 31
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4564238322 12.4199242599
2 0.9634627558 26.2171552194
3 1.0820364820 29.4437104422
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.156612161438801
@@ 3 2 -197.649573237837558
@@ 3 3 -197.530999511566478
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7508 %
Double Excitation Contribution (+/-): 0.4055 % / 0.8437 %
||T1||/||T2|| : 8.8912
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 | | 0.985035 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | 0.034884 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | 0.037628 |
| 4 5 1 6 | 5 16 3 1 | 21 126 | (+) 41283 | 0.030887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.198747
Printed all double excitations greater than 0.022353
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.2172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1907 %
Double Excitation Contribution (+/-): 0.2538 % / 0.5555 %
||T1||/||T2|| : 11.0705
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 | | 0.825718 |
| 5 7 | 3 1 | 121 | | -0.487980 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 10 23 2 2 | 105 162 | (-) 23611 | 0.020360 |
| 5 5 7 5 | 2 23 1 2 | 120 162 | (-) 23626 | 0.020904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.199189
Printed all double excitations greater than 0.017993
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.4437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8341 %
Double Excitation Contribution (+/-): 0.3775 % / 0.7884 %
||T1||/||T2|| : 9.2072
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 | | 0.333507 |
| 3 1 | 1 3 | 31 | | 0.852950 |
| 5 7 | 3 1 | 121 | | 0.343408 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 12 15 1 2 | 92 42 | (-) 6078 | 0.024296 |
| 7 1 5 1 | 12 15 2 2 | 107 42 | (-) 6093 | 0.025657 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.198831
Printed all double excitations greater than 0.021595
*******************************************************************************
--------------------------
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. 40
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7374777227 20.0677896585
2 0.7382084696 20.0876742922
3 1.1863634016 32.2825903348
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.875558270919726
@@ 4 2 -197.874827524053558
@@ 4 3 -197.426672591967645
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.0678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9904 %
Double Excitation Contribution : 3.0096 %
||T1||/||T2|| : 5.6769
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 | | 0.693623 |
| 7 6 | 1 1 | 71 | | -0.693594 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | 0.046421 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | 0.046421 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | -0.046423 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | -0.046423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.196967
Printed all double excitations greater than 0.034696
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0877 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7738 %
Double Excitation Contribution : 3.2262 %
||T1||/||T2|| : 5.4769
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 | | 0.693294 |
| 7 6 | 1 1 | 71 | | 0.693298 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | -0.052890 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | -0.048926 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | -0.048925 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | -0.052890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.196747
Printed all double excitations greater than 0.035923
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.2826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9380 %
Double Excitation Contribution : 5.0620 %
||T1||/||T2|| : 4.3307
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 | | 0.686786 |
| 3 2 | 1 1 | 25 | | 0.686699 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 23 2 2 | 11 50 | 26227 | -0.045191 |
| 2 1 3 1 | 12 25 1 3 | 51 79 | 29167 | -0.045199 |
| 8 1 5 1 | 4 25 2 3 | 66 79 | 29182 | -0.049183 |
| 6 1 7 1 | 11 22 1 2 | 96 49 | 26212 | -0.049174 |
| 7 1 2 5 | 5 27 1 1 | 29 141 | 76361 | -0.046280 |
| 8 2 1 6 | 6 3 2 1 | 14 171 | 79346 | -0.046281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.194872
Printed all double excitations greater than 0.044998
*******************************************************************************
--------------------------
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. 40
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7234481523 19.6860256292
2 0.7377854409 20.0761630968
3 1.1786607760 32.0729912282
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.889587841276153
@@ 4 2 -197.875250552712515
@@ 4 3 -197.434375217640422
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.6860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0125 %
Double Excitation Contribution (+/-): 0.2917 % / 0.6957 %
||T1||/||T2|| : 10.0134
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 | | 0.699374 |
| 7 6 | 1 1 | 71 | | 0.699379 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | 0.021932 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | 0.019943 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | 0.019942 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | 0.021931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.199010
Printed all double excitations greater than 0.019874
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9237 %
Double Excitation Contribution (+/-): 0.3043 % / 0.7720 %
||T1||/||T2|| : 9.5872
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 | | -0.700574 |
| 7 6 | 1 1 | 71 | | 0.700574 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | 0.025459 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | 0.021448 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | -0.021448 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | -0.025458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.198921
Printed all double excitations greater than 0.020749
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.0730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3238 %
Double Excitation Contribution (+/-): 0.4921 % / 1.1841 %
||T1||/||T2|| : 7.6589
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 | | 0.697126 |
| 3 2 | 1 1 | 25 | | 0.697038 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 3 1 1 2 | 113 16 | (-) 2303 | 0.006011 |
| 8 2 6 1 | 2 1 1 3 | 112 31 | (+) 4492 | 0.009847 |
| 8 2 6 1 | 3 1 1 3 | 113 31 | (+) 4493 | -0.013075 |
| 8 2 6 1 | 5 1 1 3 | 115 31 | (+) 4495 | 0.010699 |
| 4 1 2 2 | 1 11 1 1 | 46 56 | (+) 8076 | -0.006329 |
| 3 5 1 6 | 1 10 3 1 | 31 120 | (+) 17405 | 0.009850 |
| 3 5 1 6 | 1 11 2 1 | 16 121 | (-) 17536 | -0.006013 |
| 3 5 1 6 | 1 11 3 1 | 31 121 | (+) 17551 | -0.013077 |
| 3 5 1 6 | 1 13 3 1 | 31 123 | (+) 17843 | 0.010701 |
| 4 1 1 1 | 2 22 2 2 | 10 49 | (-) 26126 | 0.013683 |
| 4 1 1 1 | 4 22 2 2 | 12 49 | (-) 26128 | 0.007403 |
| 4 1 1 1 | 3 23 2 2 | 11 50 | (+) 26227 | -0.020489 |
| 4 1 1 1 | 3 23 2 2 | 11 50 | (-) 26227 | 0.022926 |
| 4 1 1 1 | 4 23 2 2 | 12 50 | (+) 26228 | 0.009605 |
| 4 1 1 1 | 4 23 2 2 | 12 50 | (-) 26228 | -0.009339 |
| 4 1 1 1 | 6 24 2 3 | 14 78 | (+) 29030 | 0.005539 |
| 4 1 1 1 | 7 25 3 3 | 23 79 | (+) 29139 | -0.007104 |
| 4 1 1 1 | 7 25 3 3 | 23 79 | (-) 29139 | 0.009615 |
| 3 1 2 1 | 1 22 1 2 | 25 49 | (-) 26141 | 0.013080 |
| 3 1 2 1 | 3 22 1 2 | 27 49 | (+) 26143 | -0.008801 |
| 3 1 2 1 | 3 22 1 2 | 27 49 | (-) 26143 | 0.007747 |
| 3 1 2 1 | 14 24 1 3 | 38 78 | (+) 29054 | -0.008682 |
| 3 1 2 1 | 14 24 1 3 | 38 78 | (-) 29054 | 0.011975 |
| 3 1 2 1 | 15 24 1 3 | 39 78 | (+) 29055 | -0.006489 |
| 3 1 2 1 | 15 24 1 3 | 39 78 | (-) 29055 | 0.006976 |
| 3 1 2 1 | 1 25 1 3 | 25 79 | (-) 29141 | 0.007179 |
| 2 1 3 1 | 3 24 1 3 | 42 78 | (+) 29058 | -0.006576 |
| 2 1 3 1 | 3 24 1 3 | 42 78 | (-) 29058 | 0.007361 |
| 2 1 3 1 | 12 25 1 3 | 51 79 | (+) 29167 | -0.020492 |
| 2 1 3 1 | 12 25 1 3 | 51 79 | (-) 29167 | 0.022928 |
| 2 1 3 1 | 13 25 1 3 | 52 79 | (+) 29168 | 0.009606 |
| 2 1 3 1 | 13 25 1 3 | 52 79 | (-) 29168 | -0.009341 |
| 8 1 5 1 | 5 21 1 2 | 59 48 | (+) 26075 | 0.005538 |
| 8 1 5 1 | 6 22 2 2 | 68 49 | (+) 26184 | -0.007103 |
| 8 1 5 1 | 6 22 2 2 | 68 49 | (-) 26184 | 0.009613 |
| 8 1 5 1 | 8 22 2 2 | 70 49 | (-) 26186 | 0.007177 |
| 8 1 5 1 | 3 24 2 3 | 65 78 | (-) 29081 | 0.013082 |
| 8 1 5 1 | 5 24 2 3 | 67 78 | (-) 29083 | 0.007749 |
| 8 1 5 1 | 4 25 2 3 | 66 79 | (+) 29182 | -0.008820 |
| 8 1 5 1 | 4 25 2 3 | 66 79 | (-) 29182 | 0.024947 |
| 8 1 5 1 | 5 25 2 3 | 67 79 | (-) 29183 | -0.010445 |
| 7 1 6 1 | 13 21 1 2 | 83 48 | (+) 26099 | -0.008681 |
| 7 1 6 1 | 13 21 1 2 | 83 48 | (-) 26099 | 0.011973 |
| 7 1 6 1 | 14 21 1 2 | 84 48 | (+) 26100 | -0.006488 |
| 7 1 6 1 | 14 21 1 2 | 84 48 | (-) 26100 | 0.006975 |
| 7 1 6 1 | 10 24 1 3 | 80 78 | (-) 29096 | 0.013686 |
| 7 1 6 1 | 12 24 1 3 | 82 78 | (-) 29098 | 0.007404 |
| 6 1 7 1 | 2 21 1 2 | 87 48 | (+) 26103 | -0.006575 |
| 6 1 7 1 | 2 21 1 2 | 87 48 | (-) 26103 | 0.007359 |
| 6 1 7 1 | 11 22 1 2 | 96 49 | (+) 26212 | -0.008820 |
| 6 1 7 1 | 11 22 1 2 | 96 49 | (-) 26212 | 0.024945 |
| 6 1 7 1 | 12 22 1 2 | 97 49 | (-) 26213 | -0.010443 |
| 8 2 5 2 | 5 1 1 1 | 59 82 | (+) 29475 | 0.008803 |
| 6 5 7 5 | 2 28 1 1 | 87 139 | (+) 35203 | 0.012007 |
| 3 6 2 6 | 3 2 1 1 | 27 169 | (+) 38143 | 0.012012 |
| 8 1 1 5 | 2 26 3 1 | 18 140 | (-) 76250 | 0.009333 |
| 8 1 1 5 | 3 26 3 1 | 19 140 | (-) 76251 | -0.011861 |
| 8 1 1 5 | 5 26 3 1 | 21 140 | (-) 76253 | 0.011436 |
| 8 1 1 5 | 2 27 1 1 | 2 141 | (+) 76334 | -0.011331 |
| 8 1 1 5 | 2 27 1 1 | 2 141 | (-) 76334 | 0.014191 |
| 8 1 1 5 | 6 27 1 1 | 6 141 | (-) 76338 | 0.005886 |
| 7 1 2 5 | 5 27 1 1 | 29 141 | (-) 76361 | 0.019135 |
| 7 1 2 5 | 6 27 1 1 | 30 141 | (-) 76362 | -0.012934 |
| 7 1 2 5 | 7 27 1 1 | 31 141 | (-) 76363 | 0.011948 |
| 7 1 2 5 | 9 27 1 1 | 33 141 | (-) 76365 | -0.006292 |
| 6 1 3 5 | 6 26 1 1 | 45 140 | (-) 76277 | 0.015142 |
| 6 1 3 5 | 7 26 1 1 | 46 140 | (-) 76278 | -0.006821 |
| 6 1 3 5 | 5 27 1 1 | 44 141 | (-) 76376 | 0.014837 |
| 6 1 3 5 | 6 27 1 1 | 45 141 | (+) 76377 | 0.010491 |
| 6 1 3 5 | 6 27 1 1 | 45 141 | (-) 76377 | -0.011296 |
| 6 1 3 5 | 7 27 1 1 | 46 141 | (+) 76378 | -0.008966 |
| 6 1 3 5 | 7 27 1 1 | 46 141 | (-) 76378 | 0.010194 |
| 6 1 3 5 | 9 27 1 1 | 48 141 | (-) 76380 | -0.005257 |
| 4 1 5 5 | 6 26 1 1 | 60 140 | (-) 76292 | 0.012124 |
| 4 1 5 5 | 7 26 1 1 | 61 140 | (-) 76293 | -0.005502 |
| 2 1 7 5 | 6 25 1 1 | 91 139 | (-) 76223 | 0.010652 |
| 2 1 7 5 | 8 25 1 1 | 93 139 | (-) 76225 | -0.005439 |
| 8 2 1 6 | 7 2 2 1 | 15 170 | (-) 79247 | 0.012126 |
| 8 2 1 6 | 8 2 2 1 | 16 170 | (-) 79248 | -0.005503 |
| 8 2 1 6 | 1 3 1 1 | 1 171 | (-) 79333 | 0.010196 |
| 8 2 1 6 | 3 3 1 1 | 3 171 | (-) 79335 | -0.005258 |
| 8 2 1 6 | 6 3 2 1 | 14 171 | (-) 79346 | 0.019132 |
| 8 2 1 6 | 7 3 2 1 | 15 171 | (-) 79347 | -0.012937 |
| 8 2 1 6 | 8 3 2 1 | 16 171 | (-) 79348 | 0.011950 |
| 8 2 1 6 | 2 3 3 1 | 18 171 | (-) 79350 | -0.006294 |
| 7 2 2 6 | 6 2 1 1 | 30 170 | (-) 79262 | 0.015144 |
| 7 2 2 6 | 7 2 1 1 | 31 170 | (-) 79263 | -0.006822 |
| 4 2 5 6 | 7 1 1 1 | 61 169 | (-) 79193 | 0.010654 |
| 4 2 5 6 | 1 1 2 1 | 63 169 | (-) 79195 | -0.005441 |
| 3 2 6 6 | 2 2 1 1 | 72 170 | (+) 79304 | -0.011332 |
| 3 2 6 6 | 2 2 1 1 | 72 170 | (-) 79304 | 0.014192 |
| 3 2 6 6 | 6 2 1 1 | 76 170 | (-) 79308 | 0.005888 |
| 2 2 7 6 | 3 1 1 1 | 88 169 | (-) 79220 | 0.009334 |
| 2 2 7 6 | 4 1 1 1 | 89 169 | (-) 79221 | -0.011864 |
| 2 2 7 6 | 6 1 1 1 | 91 169 | (-) 79223 | 0.011438 |
| 2 2 7 6 | 14 2 1 1 | 99 170 | (-) 79331 | 0.014831 |
| 2 2 7 6 | 15 2 1 1 | 100 170 | (-) 79332 | -0.011299 |
| 2 2 7 6 | 12 4 1 1 | 97 172 | (+) 79529 | -0.010493 |
| 2 2 7 6 | 10 6 1 1 | 95 174 | (+) 79727 | 0.008968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.198317
Printed all double excitations greater than 0.005179
*******************************************************************************
--------------------------
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. 57
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5246453649 14.2763265995
2 0.5465634936 14.8727492186
3 1.0264826189 27.9320129269
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.088390628665621
@@ 5 2 -198.066472500046729
@@ 5 3 -197.586553374744511
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8745 %
Double Excitation Contribution : 3.1255 %
||T1||/||T2|| : 5.5673
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 | | 0.694316 |
| 3 7 | 1 1 | 184 | | -0.694316 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.039409 |
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.043133 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.052916 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.043133 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | 0.039409 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.052916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.196850
Printed all double excitations greater than 0.035358
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5579 %
Double Excitation Contribution : 3.4421 %
||T1||/||T2|| : 5.2965
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 | | 0.693410 |
| 3 7 | 1 1 | 184 | | 0.693410 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.042817 |
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.043846 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.053809 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | -0.043846 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | -0.042817 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | -0.053809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.196528
Printed all double excitations greater than 0.037106
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.9320 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0175 %
Double Excitation Contribution : 3.9825 %
||T1||/||T2|| : 4.9102
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 | | 0.965057 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | -0.041391 |
| 7 1 3 1 | 13 3 1 3 | 112 57 | 11200 | -0.067747 |
| 1 1 5 1 | 13 3 1 3 | 127 57 | 11215 | -0.067747 |
| 3 1 7 1 | 14 2 1 3 | 197 56 | 11087 | -0.056577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.195977
Printed all double excitations greater than 0.039913
*******************************************************************************
--------------------------
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. 57
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4966136880 13.5135458672
2 0.5152407099 14.0204129169
3 1.0055750351 27.3630886317
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.116422305645926
@@ 5 2 -198.097795283742357
@@ 5 3 -197.607460958523887
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0388 %
Double Excitation Contribution (+/-): 0.3386 % / 0.6226 %
||T1||/||T2|| : 10.1509
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 | | 0.698329 |
| 3 7 | 1 1 | 184 | | 0.698329 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | 0.022550 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | 0.022550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.199037
Printed all double excitations greater than 0.019608
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9546 %
Double Excitation Contribution (+/-): 0.3233 % / 0.7221 %
||T1||/||T2|| : 9.7290
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 | | -0.700913 |
| 3 7 | 1 1 | 184 | | 0.700913 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | -0.021091 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | -0.023062 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | 0.021091 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | 0.023062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.198952
Printed all double excitations greater than 0.020449
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.3631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6753 %
Double Excitation Contribution (+/-): 0.4748 % / 0.8499 %
||T1||/||T2|| : 8.6307
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 | | 0.963093 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 13 3 1 3 | 112 57 | (+) 11200 | -0.028741 |
| 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | 0.033049 |
| 1 1 5 1 | 13 3 1 3 | 127 57 | (+) 11215 | -0.028741 |
| 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | 0.033049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.198671
Printed all double excitations greater than 0.023019
*******************************************************************************
--------------------------
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. 46
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4692842547 12.7698741579
2 0.6252490987 17.0138934520
3 1.1352128014 30.8907116998
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.143751738930035
@@ 6 2 -197.987786894900154
@@ 6 3 -197.477823192183081
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8740 %
Double Excitation Contribution : 3.1260 %
||T1||/||T2|| : 5.5668
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 | | 0.965585 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 7 12 2 2 | 22 151 | 50830 | -0.037501 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | -0.055369 |
| 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | -0.037981 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.067536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.196849
Printed all double excitations greater than 0.035361
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5500 %
Double Excitation Contribution : 3.4500 %
||T1||/||T2|| : 5.2901
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 | | 0.963060 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | -0.074430 |
| 5 5 2 5 | 28 13 1 2 | 73 152 | 51027 | -0.038207 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | 51155 | -0.063328 |
| 2 5 5 5 | 4 13 2 2 | 100 152 | 51054 | -0.039293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.196520
Printed all double excitations greater than 0.037149
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.8907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3243 %
Double Excitation Contribution : 5.6757 %
||T1||/||T2|| : 4.0766
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 46 | | 0.958321 |
+-----------------------------------------------------------------------------+
| 6 1 2 2 | 15 18 1 1 | 99 63 | 12375 | -0.047834 |
| 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | -0.063682 |
| 6 5 2 6 | 15 26 1 1 | 99 136 | 26829 | -0.050648 |
| 1 1 6 1 | 16 8 1 3 | 127 62 | 37941 | -0.081835 |
| 4 1 7 1 | 4 8 1 3 | 142 62 | 37956 | -0.072434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.194241
Printed all double excitations greater than 0.047647
*******************************************************************************
--------------------------
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. 46
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4546747793 12.3723301101
2 0.6224910283 16.9388425387
3 1.1279137270 30.6920937797
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.158361214311867
@@ 6 2 -197.990544965298398
@@ 6 3 -197.485122266661875
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9734 %
Double Excitation Contribution (+/-): 0.3278 % / 0.6988 %
||T1||/||T2|| : 9.8187
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 | | 0.978804 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 4 13 1 2 | 4 152 | (+) 50958 | -0.023843 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | 0.027719 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | 0.030289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.198971
Printed all double excitations greater than 0.020264
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8227 %
Double Excitation Contribution (+/-): 0.3711 % / 0.8062 %
||T1||/||T2|| : 9.1618
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 | | 0.978353 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 10 14 3 2 | 40 153 | (-) 51140 | 0.035275 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | (+) 51155 | -0.028613 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | (-) 51155 | 0.031999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.198819
Printed all double excitations greater than 0.021701
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.6921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9675 %
Double Excitation Contribution (+/-): 0.6473 % / 1.3853 %
||T1||/||T2|| : 6.9426
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 46 | | 0.974879 |
+-----------------------------------------------------------------------------+
| 6 5 2 6 | 3 15 1 1 | 87 125 | (-) 24639 | -0.030969 |
| 1 1 6 1 | 16 8 1 3 | 127 62 | (-) 37941 | 0.040867 |
| 4 1 7 1 | 4 8 1 3 | 142 62 | (+) 37956 | -0.032622 |
| 4 1 7 1 | 4 8 1 3 | 142 62 | (-) 37956 | 0.036417 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.197957
Printed all double excitations greater than 0.028513
*******************************************************************************
--------------------------
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. 54
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4692842547 12.7698741579
2 0.6252490987 17.0138934520
3 1.1352128014 30.8907116998
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.143751738930035
@@ 7 2 -197.987786894900154
@@ 7 3 -197.477823192183052
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8740 %
Double Excitation Contribution : 3.1260 %
||T1||/||T2|| : 5.5668
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 | | 0.965585 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | -0.037981 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | -0.055369 |
| 1 5 7 5 | 19 22 1 2 | 138 161 | 67006 | -0.037501 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.067536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.196849
Printed all double excitations greater than 0.035361
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5500 %
Double Excitation Contribution : 3.4500 %
||T1||/||T2|| : 5.2901
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 | | 0.963060 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 13 24 3 2 | 43 163 | 67203 | -0.038207 |
| 7 5 1 5 | 10 25 1 2 | 10 164 | 67316 | -0.063328 |
| 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | -0.074430 |
| 3 5 5 5 | 4 24 1 2 | 85 163 | 67245 | -0.039293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.196520
Printed all double excitations greater than 0.037149
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.8907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3243 %
Double Excitation Contribution : 5.6757 %
||T1||/||T2|| : 4.0766
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 54 | | 0.958321 |
+-----------------------------------------------------------------------------+
| 1 1 5 3 | 5 21 1 1 | 119 74 | 14573 | -0.047834 |
| 6 5 2 7 | 11 7 1 1 | 95 125 | 24647 | -0.050648 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | -0.063682 |
| 3 1 5 1 | 1 19 2 3 | 97 73 | 54117 | -0.072434 |
| 4 1 6 1 | 1 19 1 3 | 112 73 | 54132 | -0.081835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.194241
Printed all double excitations greater than 0.047647
*******************************************************************************
--------------------------
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. 54
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4546747793 12.3723301101
2 0.6224910283 16.9388425387
3 1.1279137270 30.6920937797
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.158361214311867
@@ 7 2 -197.990544965298398
@@ 7 3 -197.485122266661818
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9734 %
Double Excitation Contribution (+/-): 0.3278 % / 0.6988 %
||T1||/||T2|| : 9.8187
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 | | 0.978804 |
+-----------------------------------------------------------------------------+
| 2 7 5 6 | 9 7 1 1 | 90 77 | (+) 40094 | 0.023843 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | 0.027719 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | 0.030289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.198971
Printed all double excitations greater than 0.020264
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8227 %
Double Excitation Contribution (+/-): 0.3711 % / 0.8062 %
||T1||/||T2|| : 9.1618
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 | | 0.978353 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 14 8 3 1 | 44 78 | (+) 40194 | 0.028613 |
| 7 5 1 5 | 10 25 1 2 | 10 164 | (-) 67316 | 0.031999 |
| 7 5 1 5 | 10 25 2 2 | 25 164 | (-) 67331 | 0.035275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.198819
Printed all double excitations greater than 0.021701
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.6921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9675 %
Double Excitation Contribution (+/-): 0.6473 % / 1.3853 %
||T1||/||T2|| : 6.9426
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 54 | | 0.974879 |
+-----------------------------------------------------------------------------+
| 7 5 3 7 | 8 18 1 1 | 107 136 | (-) 26837 | -0.030969 |
| 3 1 5 1 | 1 19 2 3 | 97 73 | (+) 54117 | -0.032622 |
| 3 1 5 1 | 1 19 2 3 | 97 73 | (-) 54117 | 0.036417 |
| 4 1 6 1 | 1 19 1 3 | 112 73 | (-) 54132 | 0.040867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.197957
Printed all double excitations greater than 0.028513
*******************************************************************************
--------------------------
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 0.5246450190 14.2763171846
2 0.5288854688 14.3917056955
3 1.4010141807 38.1235351557
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.088390974656932
@@ 8 2 -198.084150524780256
@@ 8 3 -197.212021812874610
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8745 %
Double Excitation Contribution : 3.1255 %
||T1||/||T2|| : 5.5673
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 | | 0.694330 |
| 3 6 | 1 1 | 71 | | 0.694302 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.048061 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | -0.044268 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | -0.044269 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.048062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.196850
Printed all double excitations greater than 0.035358
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9556 %
Double Excitation Contribution : 3.0444 %
||T1||/||T2|| : 5.6434
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 | | -0.694481 |
| 3 6 | 1 1 | 71 | | 0.694520 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.048048 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | -0.042473 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | 0.042470 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | 0.048045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.196932
Printed all double excitations greater than 0.034896
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.1235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8582 %
Double Excitation Contribution : 5.1418 %
||T1||/||T2|| : 4.2951
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 40 | | -0.686471 |
| 7 2 | 1 1 | 25 | | -0.686523 |
+-----------------------------------------------------------------------------+
| 8 1 1 1 | 3 23 2 2 | 11 50 | 67343 | 0.049608 |
| 6 1 3 1 | 12 25 1 3 | 51 79 | 70283 | 0.049603 |
| 4 1 5 1 | 4 25 2 3 | 66 79 | 70298 | 0.053762 |
| 2 1 7 1 | 11 22 1 2 | 96 49 | 67328 | 0.053767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.194790
Printed all double excitations greater than 0.045351
*******************************************************************************
--------------------------
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 0.5152402035 14.0203991387
2 0.5301718353 14.4267095090
3 1.3934643672 37.9180942785
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.097795790082500
@@ 8 2 -198.082864158263021
@@ 8 3 -197.219571626423232
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9546 %
Double Excitation Contribution (+/-): 0.3233 % / 0.7221 %
||T1||/||T2|| : 9.7290
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 | | 0.700913 |
| 3 6 | 1 1 | 71 | | 0.700913 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.023033 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.021122 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | 0.021122 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.023033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.198952
Printed all double excitations greater than 0.020449
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8912 %
Double Excitation Contribution (+/-): 0.3417 % / 0.7671 %
||T1||/||T2|| : 9.4437
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 | | -0.701442 |
| 3 6 | 1 1 | 71 | | 0.701442 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.023394 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.022363 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | -0.022363 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | -0.023394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.198888
Printed all double excitations greater than 0.021060
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.9181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2943 %
Double Excitation Contribution (+/-): 0.4933 % / 1.2124 %
||T1||/||T2|| : 7.5912
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 40 | | -0.697794 |
| 7 2 | 1 1 | 25 | | -0.697794 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 2 8 1 2 | 101 16 | (-) 3071 | 0.010600 |
| 7 4 3 1 | 4 1 1 3 | 103 17 | (-) 3271 | -0.005399 |
| 1 4 5 1 | 2 8 1 2 | 116 16 | (-) 3086 | 0.010600 |
| 1 4 5 1 | 4 1 1 3 | 118 17 | (-) 3286 | -0.005399 |
| 5 3 1 2 | 1 6 2 1 | 29 30 | (+) 5771 | 0.009791 |
| 5 3 1 2 | 1 6 2 1 | 29 30 | (-) 5771 | 0.009349 |
| 5 3 1 2 | 16 6 2 1 | 44 30 | (+) 5786 | 0.009791 |
| 5 3 1 2 | 16 6 2 1 | 44 30 | (-) 5786 | 0.009349 |
| 1 3 5 2 | 15 6 1 1 | 129 30 | (+) 5871 | -0.012990 |
| 1 3 5 2 | 15 6 1 1 | 129 30 | (-) 5871 | -0.011719 |
| 1 3 5 2 | 3 6 2 1 | 144 30 | (+) 5886 | -0.012990 |
| 1 3 5 2 | 3 6 2 1 | 144 30 | (-) 5886 | -0.011719 |
| 1 3 5 2 | 17 7 1 1 | 131 31 | (+) 6071 | 0.010697 |
| 1 3 5 2 | 17 7 1 1 | 131 31 | (-) 6071 | 0.011410 |
| 1 3 5 2 | 5 7 2 1 | 146 31 | (+) 6086 | 0.010697 |
| 1 3 5 2 | 5 7 2 1 | 146 31 | (-) 6086 | 0.011410 |
| 5 2 1 3 | 1 5 3 1 | 57 44 | (-) 8571 | -0.006915 |
| 5 2 1 3 | 16 5 3 1 | 72 44 | (-) 8586 | -0.005584 |
| 5 2 1 3 | 25 12 1 1 | 25 51 | (+) 9925 | -0.014401 |
| 5 2 1 3 | 27 12 1 1 | 27 51 | (+) 9927 | -0.007771 |
| 5 2 1 3 | 15 12 3 1 | 71 51 | (-) 9971 | 0.010343 |
| 6 2 2 3 | 2 12 1 1 | 86 51 | (-) 9986 | 0.013405 |
| 1 2 5 3 | 14 4 2 1 | 155 43 | (+) 8471 | -0.009281 |
| 1 2 5 3 | 14 4 2 1 | 155 43 | (-) 8471 | 0.013405 |
| 2 2 6 3 | 2 4 1 1 | 170 43 | (-) 8486 | 0.010343 |
| 2 2 6 3 | 3 12 1 1 | 171 51 | (-) 10071 | -0.005584 |
| 3 2 7 3 | 3 12 1 1 | 186 51 | (-) 10086 | -0.006915 |
| 7 7 3 6 | 14 2 1 1 | 113 72 | (+) 14171 | 0.011346 |
| 7 7 3 6 | 14 2 1 1 | 113 72 | (-) 14171 | 0.014270 |
| 1 7 5 6 | 14 2 1 1 | 128 72 | (+) 14186 | 0.011346 |
| 1 7 5 6 | 14 2 1 1 | 128 72 | (-) 14186 | 0.014270 |
| 1 7 5 6 | 3 4 1 1 | 117 74 | (-) 14571 | 0.005918 |
| 1 7 5 6 | 18 4 1 1 | 132 74 | (-) 14586 | 0.005918 |
| 5 6 1 7 | 13 1 2 1 | 41 86 | (-) 16871 | 0.021967 |
| 5 6 1 7 | 28 1 2 1 | 56 86 | (+) 16886 | 0.017534 |
| 5 6 1 7 | 28 1 2 1 | 56 86 | (-) 16886 | 0.017597 |
| 5 6 1 7 | 15 2 2 1 | 43 87 | (-) 17071 | 0.011962 |
| 5 6 1 7 | 2 2 3 1 | 58 87 | (+) 17086 | 0.008923 |
| 5 6 1 7 | 2 2 3 1 | 58 87 | (-) 17086 | 0.010177 |
| 5 6 1 7 | 17 3 2 1 | 45 88 | (-) 17271 | -0.006253 |
| 5 6 1 7 | 11 9 1 1 | 11 94 | (-) 18425 | 0.005239 |
| 5 6 1 7 | 1 9 3 1 | 57 94 | (-) 18471 | -0.011153 |
| 5 6 1 7 | 16 9 3 1 | 72 94 | (-) 18486 | -0.012857 |
| 7 6 3 7 | 11 1 1 1 | 110 86 | (-) 16940 | 0.005239 |
| 1 6 5 7 | 27 1 1 1 | 141 86 | (-) 16971 | -0.012857 |
| 1 6 5 7 | 15 1 2 1 | 156 86 | (+) 16986 | -0.010760 |
| 1 6 5 7 | 15 1 2 1 | 156 86 | (-) 16986 | -0.011153 |
| 1 6 5 7 | 14 8 2 1 | 155 93 | (-) 18371 | 0.017597 |
| 1 6 5 7 | 16 9 2 1 | 157 94 | (-) 18571 | 0.010177 |
| 2 6 6 7 | 2 8 1 1 | 170 93 | (-) 18386 | 0.021967 |
| 2 6 6 7 | 4 9 1 1 | 172 94 | (-) 18586 | 0.011962 |
| 2 6 6 7 | 6 10 1 1 | 174 95 | (-) 18786 | -0.006253 |
| 1 3 6 1 | 10 1 1 2 | 121 16 | (-) 22111 | -0.006096 |
| 2 4 5 2 | 15 1 1 1 | 96 46 | (+) 26466 | -0.007721 |
| 4 2 6 1 | 2 1 1 2 | 113 16 | (-) 43419 | -0.006096 |
| 3 1 5 2 | 15 9 1 1 | 96 54 | (+) 48950 | -0.007721 |
| 8 1 1 1 | 2 22 2 2 | 10 49 | (-) 67242 | -0.014976 |
| 8 1 1 1 | 3 22 2 2 | 11 49 | (-) 67243 | -0.005402 |
| 8 1 1 1 | 4 22 2 2 | 12 49 | (-) 67244 | -0.006900 |
| 8 1 1 1 | 3 23 2 2 | 11 50 | (-) 67343 | -0.021996 |
| 8 1 1 1 | 4 23 2 2 | 12 50 | (+) 67344 | -0.011605 |
| 8 1 1 1 | 4 23 2 2 | 12 50 | (-) 67344 | 0.009556 |
| 8 1 1 1 | 7 25 3 3 | 23 79 | (-) 70255 | -0.010318 |
| 7 1 2 1 | 1 22 1 2 | 25 49 | (-) 67257 | -0.013755 |
| 7 1 2 1 | 3 22 1 2 | 27 49 | (-) 67259 | -0.006727 |
| 7 1 2 1 | 14 24 1 3 | 38 78 | (+) 70170 | 0.009963 |
| 7 1 2 1 | 14 24 1 3 | 38 78 | (-) 70170 | -0.011428 |
| 7 1 2 1 | 15 24 1 3 | 39 78 | (+) 70171 | 0.006615 |
| 7 1 2 1 | 15 24 1 3 | 39 78 | (-) 70171 | -0.008614 |
| 7 1 2 1 | 1 25 1 3 | 25 79 | (-) 70257 | -0.008242 |
| 6 1 3 1 | 3 24 1 3 | 42 78 | (+) 70174 | 0.007030 |
| 6 1 3 1 | 3 24 1 3 | 42 78 | (-) 70174 | -0.007571 |
| 6 1 3 1 | 12 25 1 3 | 51 79 | (-) 70283 | -0.021996 |
| 6 1 3 1 | 13 25 1 3 | 52 79 | (+) 70284 | -0.011605 |
| 6 1 3 1 | 13 25 1 3 | 52 79 | (-) 70284 | 0.009556 |
| 4 1 5 1 | 6 22 2 2 | 68 49 | (-) 67300 | -0.010318 |
| 4 1 5 1 | 8 22 2 2 | 70 49 | (-) 67302 | -0.008242 |
| 4 1 5 1 | 3 24 2 3 | 65 78 | (+) 70197 | 0.014401 |
| 4 1 5 1 | 3 24 2 3 | 65 78 | (-) 70197 | -0.013755 |
| 4 1 5 1 | 5 24 2 3 | 67 78 | (+) 70199 | 0.007771 |
| 4 1 5 1 | 5 24 2 3 | 67 78 | (-) 70199 | -0.006727 |
| 4 1 5 1 | 4 25 2 3 | 66 79 | (+) 70298 | 0.009281 |
| 4 1 5 1 | 4 25 2 3 | 66 79 | (-) 70298 | -0.024106 |
| 4 1 5 1 | 5 25 2 3 | 67 79 | (-) 70299 | 0.010737 |
| 3 1 6 1 | 13 21 1 2 | 83 48 | (+) 67215 | 0.009963 |
| 3 1 6 1 | 13 21 1 2 | 83 48 | (-) 67215 | -0.011428 |
| 3 1 6 1 | 14 21 1 2 | 84 48 | (+) 67216 | 0.006615 |
| 3 1 6 1 | 14 21 1 2 | 84 48 | (-) 67216 | -0.008614 |
| 3 1 6 1 | 10 24 1 3 | 80 78 | (-) 70212 | -0.014976 |
| 3 1 6 1 | 11 24 1 3 | 81 78 | (-) 70213 | -0.005402 |
| 3 1 6 1 | 12 24 1 3 | 82 78 | (-) 70214 | -0.006900 |
| 2 1 7 1 | 2 21 1 2 | 87 48 | (+) 67219 | 0.007030 |
| 2 1 7 1 | 2 21 1 2 | 87 48 | (-) 67219 | -0.007571 |
| 2 1 7 1 | 11 22 1 2 | 96 49 | (-) 67328 | -0.024106 |
| 2 1 7 1 | 12 22 1 2 | 97 49 | (-) 67329 | 0.010737 |
| 4 5 5 5 | 8 3 2 2 | 70 142 | (+) 76602 | 0.010760 |
| 4 5 5 5 | 5 5 2 2 | 67 144 | (+) 76799 | -0.008923 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (+) 76405 | -0.017534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.198287
Printed all double excitations greater than 0.005224
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 : -198.6130359936125558
Iter. 1: Coupled cluster CCSD energy : -198.6103085006745914
Iter. 2: Coupled cluster CCSD energy : -198.6146816846989793
Iter. 3: Coupled cluster CCSD energy : -198.6152013635918081
Iter. 4: Coupled cluster CCSD energy : -198.6151613572704946
Iter. 5: Coupled cluster CCSD energy : -198.6151754957934372
Iter. 6: Coupled cluster CCSD energy : -198.6151753869935703
Iter. 7: Coupled cluster CCSD energy : -198.6151750721986957
Iter. 8: Coupled cluster CCSD energy : -198.6151750213427363
Iter. 9: Coupled cluster CCSD energy : -198.6151750035411112
Iter. 10: Coupled cluster CCSD energy : -198.6151750016275059
CCSD energy converged to within 0.10D-07 is -198.615175001628
Final 2-norm of the CC vector function: 1.67826750D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.0059834266
Total RSTAR energy: -198.6130359936
Total CCSD energy: -198.6151750016
+--------------------------------------------+
! 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 0.7426456353 20.2084157129
2 0.8243033701 22.4304357097
3 1.0805239461 29.4025522441
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.872529366366166
@@ 1 2 -197.790871631516467
@@ 1 3 -197.534651055574955
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.2084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3702 %
Double Excitation Contribution : 2.6298 %
||T1||/||T2|| : 6.0848
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 | | -0.694927 |
| 7 7 | 1 1 | 183 | | 0.694927 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | 0.050759 |
| 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.050759 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.197353
Printed all double excitations greater than 0.032434
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.4304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9283 %
Double Excitation Contribution : 3.0717 %
||T1||/||T2|| : 5.6174
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 | | 0.682531 |
| 7 7 | 1 1 | 183 | | 0.682531 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | -0.049537 |
| 7 6 7 6 | 1 1 1 1 | 183 168 | 16821 | -0.074355 |
| 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.049537 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.196904
Printed all double excitations greater than 0.035053
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.4026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3703 %
Double Excitation Contribution : 3.6297 %
||T1||/||T2|| : 5.1527
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 | | 0.947987 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.043485 |
| 6 1 6 1 | 1 1 1 3 | 168 55 | 14083 | -0.050894 |
| 7 1 7 1 | 1 1 1 3 | 183 55 | 16708 | -0.050894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9517
Printed all single excitations greater than 0.196337
Printed all double excitations greater than 0.038104
--------------------------
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 0.7058585211 19.2073874160
2 0.7277191994 19.8022467312
3 1.0182567663 27.7081760920
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.909316480510000
@@ 1 2 -197.887455802251850
@@ 1 3 -197.596918235334925
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.2074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2246 %
Double Excitation Contribution (+/-): 0.3601 % / 0.4153 %
||T1||/||T2|| : 11.3119
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 | | 0.691724 |
| 7 7 | 1 1 | 183 | | 0.691724 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | -0.033217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.199223
Printed all double excitations greater than 0.017612
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1060 %
Double Excitation Contribution (+/-): 0.2234 % / 0.6706 %
||T1||/||T2|| : 10.5288
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 | | 0.699060 |
| 7 7 | 1 1 | 183 | | -0.699060 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | -0.039784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.199104
Printed all double excitations greater than 0.018910
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.7082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9546 %
Double Excitation Contribution (+/-): 0.3022 % / 0.7432 %
||T1||/||T2|| : 9.7292
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 | | 0.952872 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 3 | 168 55 | (-) 14083 | -0.025803 |
| 7 1 7 1 | 1 1 1 3 | 183 55 | (-) 16708 | -0.025803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.198952
Printed all double excitations greater than 0.020449
*******************************************************************************
--------------------------
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 0.4811052835 13.0915407134
2 1.0061205328 27.3779323785
3 1.1030892264 30.0165847563
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.134069718176846
@@ 2 2 -197.609054468867384
@@ 2 3 -197.512085775271032
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6949 %
Double Excitation Contribution : 3.3051 %
||T1||/||T2|| : 5.4089
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 | | 0.978070 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 11 11 1 2 | 56 150 | 21810 | -0.043438 |
| 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | -0.076958 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | -0.060148 |
| 5 5 6 5 | 7 10 1 2 | 117 149 | 21725 | -0.037234 |
| 8 5 7 5 | 6 10 1 2 | 144 149 | 21752 | -0.038004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.196667
Printed all double excitations greater than 0.036360
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.3779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0373 %
Double Excitation Contribution : 2.9627 %
||T1||/||T2|| : 5.7230
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 | | 0.874337 |
| 5 6 | 3 1 | 113 | | -0.404516 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 13 1 2 | 4 152 | 22050 | -0.040403 |
| 5 5 6 5 | 25 12 1 2 | 135 151 | 22035 | -0.059585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.197015
Printed all double excitations greater than 0.034425
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.0166 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2093 %
Double Excitation Contribution : 3.7907 %
||T1||/||T2|| : 5.0379
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 | | 0.952216 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 12 15 1 2 | 92 42 | 6078 | -0.052914 |
| 6 1 5 1 | 12 15 2 2 | 107 42 | 6093 | -0.048309 |
| 5 1 6 1 | 15 14 1 2 | 125 41 | 5965 | -0.056065 |
| 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | -0.044190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.196173
Printed all double excitations greater than 0.038940
*******************************************************************************
--------------------------
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 0.4660820326 12.6827372634
2 0.9642767233 26.2393044020
3 1.0856077484 29.5408895423
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.149092968990601
@@ 2 2 -197.650898278343647
@@ 2 3 -197.529567253254868
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9595 %
Double Excitation Contribution (+/-): 0.2916 % / 0.7489 %
||T1||/||T2|| : 9.7523
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 | | 0.984898 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | 0.034737 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (+) 21853 | -0.024849 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | 0.030499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.198957
Printed all double excitations greater than 0.020401
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.2393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1942 %
Double Excitation Contribution (+/-): 0.2061 % / 0.5997 %
||T1||/||T2|| : 11.0950
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 | | 0.811244 |
| 5 6 | 3 1 | 113 | | -0.506092 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 13 1 2 | 4 152 | (-) 22050 | 0.017958 |
| 5 5 6 5 | 25 12 1 2 | 135 151 | (-) 22035 | 0.020523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.199193
Printed all double excitations greater than 0.017953
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.5409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8743 %
Double Excitation Contribution (+/-): 0.2945 % / 0.8311 %
||T1||/||T2|| : 9.3720
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 | | 0.351654 |
| 2 1 | 1 3 | 31 | | 0.836074 |
| 5 6 | 3 1 | 113 | | 0.357316 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 12 15 1 2 | 92 42 | (-) 6078 | 0.022551 |
| 6 1 5 1 | 12 15 2 2 | 107 42 | (-) 6093 | 0.021507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.198871
Printed all double excitations greater than 0.021220
*******************************************************************************
--------------------------
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 0.4811052835 13.0915407134
2 1.0061205328 27.3779323785
3 1.1030892264 30.0165847563
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.134069718176875
@@ 3 2 -197.609054468867413
@@ 3 3 -197.512085775271174
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6949 %
Double Excitation Contribution : 3.3051 %
||T1||/||T2|| : 5.4089
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 | | 0.978070 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 11 22 2 2 | 26 161 | 23386 | -0.043438 |
| 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | -0.060148 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | -0.076958 |
| 7 5 5 5 | 7 21 1 2 | 87 160 | 23301 | -0.037234 |
| 5 5 7 5 | 11 21 1 2 | 129 160 | 23343 | -0.038004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.196667
Printed all double excitations greater than 0.036360
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.3779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0373 %
Double Excitation Contribution : 2.9627 %
||T1||/||T2|| : 5.7230
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 | | 0.874337 |
| 5 7 | 3 1 | 121 | | -0.404516 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 10 23 2 2 | 105 162 | 23611 | -0.040403 |
| 5 5 7 5 | 2 23 1 2 | 120 162 | 23626 | -0.059585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.197015
Printed all double excitations greater than 0.034425
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.0166 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2093 %
Double Excitation Contribution : 3.7907 %
||T1||/||T2|| : 5.0379
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 | | 0.952216 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 12 15 1 2 | 92 42 | 6078 | -0.048309 |
| 7 1 5 1 | 12 15 2 2 | 107 42 | 6093 | -0.052914 |
| 5 1 7 1 | 7 14 1 2 | 125 41 | 5965 | -0.056065 |
| 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | -0.044190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.196173
Printed all double excitations greater than 0.038940
*******************************************************************************
--------------------------
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 0.4660820326 12.6827372634
2 0.9642767233 26.2393044020
3 1.0856077484 29.5408895423
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.149092968990630
@@ 3 2 -197.650898278343675
@@ 3 3 -197.529567253254982
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9595 %
Double Excitation Contribution (+/-): 0.2916 % / 0.7489 %
||T1||/||T2|| : 9.7523
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 | | 0.984898 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | 0.030499 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | 0.034737 |
| 4 5 1 6 | 5 16 3 1 | 21 126 | (+) 41283 | 0.024849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.198957
Printed all double excitations greater than 0.020401
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.2393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1942 %
Double Excitation Contribution (+/-): 0.2061 % / 0.5997 %
||T1||/||T2|| : 11.0950
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 | | 0.811244 |
| 5 7 | 3 1 | 121 | | -0.506092 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 10 23 2 2 | 105 162 | (-) 23611 | 0.017958 |
| 5 5 7 5 | 2 23 1 2 | 120 162 | (-) 23626 | 0.020523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.199193
Printed all double excitations greater than 0.017953
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.5409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8743 %
Double Excitation Contribution (+/-): 0.2945 % / 0.8311 %
||T1||/||T2|| : 9.3720
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 | | 0.351654 |
| 3 1 | 1 3 | 31 | | 0.836074 |
| 5 7 | 3 1 | 121 | | 0.357316 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 12 15 1 2 | 92 42 | (-) 6078 | 0.021507 |
| 7 1 5 1 | 12 15 2 2 | 107 42 | (-) 6093 | 0.022551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.198871
Printed all double excitations greater than 0.021220
*******************************************************************************
--------------------------
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 0.7422580127 20.1978679662
2 0.7426451891 20.2084035711
3 1.1917841116 32.4300953565
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.872916988939323
@@ 4 2 -197.872529812571145
@@ 4 3 -197.423390890013081
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.1979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0620 %
Double Excitation Contribution : 2.9380 %
||T1||/||T2|| : 5.7478
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 | | 0.693336 |
| 7 6 | 1 1 | 71 | | -0.693334 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | 0.045560 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | 0.045560 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | -0.045560 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | -0.045560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.197040
Printed all double excitations greater than 0.034281
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7892 %
Double Excitation Contribution : 3.2108 %
||T1||/||T2|| : 5.4905
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 | | 0.692851 |
| 7 6 | 1 1 | 71 | | 0.692851 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | -0.053531 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | -0.047688 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | -0.047688 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | -0.053531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.196763
Printed all double excitations greater than 0.035837
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.4301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0942 %
Double Excitation Contribution : 6.9058 %
||T1||/||T2|| : 3.6716
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 | | 0.679416 |
| 3 2 | 1 1 | 25 | | 0.679420 |
+-----------------------------------------------------------------------------+
| 7 1 2 5 | 5 27 1 1 | 29 141 | 76361 | -0.081010 |
| 6 1 3 5 | 5 27 1 1 | 44 141 | 76376 | -0.071756 |
| 8 2 1 6 | 6 3 2 1 | 14 171 | 79346 | -0.081010 |
| 2 2 7 6 | 14 2 1 1 | 99 170 | 79331 | -0.071755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.192971
Printed all double excitations greater than 0.052558
*******************************************************************************
--------------------------
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 0.7277219907 19.8023226871
2 0.7422100325 20.1965623577
3 1.1856801885 32.2639991594
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.887453010921803
@@ 4 2 -197.872964969170056
@@ 4 3 -197.429494813127377
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.8023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1060 %
Double Excitation Contribution (+/-): 0.2234 % / 0.6706 %
||T1||/||T2|| : 10.5290
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 | | 0.699059 |
| 7 6 | 1 1 | 71 | | 0.699060 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | 0.021640 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | 0.021640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.199104
Printed all double excitations greater than 0.018910
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0163 %
Double Excitation Contribution (+/-): 0.2303 % / 0.7534 %
||T1||/||T2|| : 10.0329
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 | | -0.700344 |
| 7 6 | 1 1 | 71 | | 0.700345 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | 0.025652 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | -0.025652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.199014
Printed all double excitations greater than 0.019836
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.2640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3058 %
Double Excitation Contribution (+/-): 0.3564 % / 1.3378 %
||T1||/||T2|| : 7.6175
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 | | 0.696154 |
| 3 2 | 1 1 | 25 | | 0.696149 |
+-----------------------------------------------------------------------------+
| 7 1 2 5 | 5 27 1 1 | 29 141 | (-) 76361 | 0.035163 |
| 8 2 1 6 | 6 3 2 1 | 14 171 | (-) 79346 | 0.035163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.198299
Printed all double excitations greater than 0.026032
*******************************************************************************
--------------------------
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 0.5300714673 14.4239783559
2 0.5546160533 15.0918705144
3 1.0378952034 28.2425651492
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.085103534309980
@@ 5 2 -198.060558948361177
@@ 5 3 -197.577279798234485
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9521 %
Double Excitation Contribution : 3.0479 %
||T1||/||T2|| : 5.6400
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 | | 0.694370 |
| 3 7 | 1 1 | 184 | | -0.694370 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.042191 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.054475 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.042191 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.054475 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.196929
Printed all double excitations greater than 0.034916
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7567 %
Double Excitation Contribution : 3.2433 %
||T1||/||T2|| : 5.4620
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 | | 0.694004 |
| 3 7 | 1 1 | 184 | | 0.694004 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.038990 |
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.041812 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.053541 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | -0.041812 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | -0.038990 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | -0.053541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.196730
Printed all double excitations greater than 0.036018
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.2426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2404 %
Double Excitation Contribution : 3.7596 %
||T1||/||T2|| : 5.0595
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 | | 0.962920 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 13 3 1 3 | 112 57 | 11200 | -0.056683 |
| 1 1 5 1 | 13 3 1 3 | 127 57 | 11215 | -0.056683 |
| 3 1 7 1 | 14 2 1 3 | 197 56 | 11087 | -0.056430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.196204
Printed all double excitations greater than 0.038779
*******************************************************************************
--------------------------
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 0.5006637306 13.6237531325
2 0.5204264196 14.1615232566
3 1.0142478179 27.5990870569
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.114511271059968
@@ 5 2 -198.094748582032963
@@ 5 3 -197.600927183731699
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1383 %
Double Excitation Contribution (+/-): 0.2717 % / 0.5899 %
||T1||/||T2|| : 10.7264
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 | | 0.698207 |
| 3 7 | 1 1 | 184 | | 0.698207 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | 0.022017 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | 0.022017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.199136
Printed all double excitations greater than 0.018565
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0638 %
Double Excitation Contribution (+/-): 0.2424 % / 0.6938 %
||T1||/||T2|| : 10.2866
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 | | -0.701022 |
| 3 7 | 1 1 | 184 | | 0.701022 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | -0.020570 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | -0.022220 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | 0.020570 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | 0.022220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.199062
Printed all double excitations greater than 0.019352
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.5991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8627 %
Double Excitation Contribution (+/-): 0.3424 % / 0.7949 %
||T1||/||T2|| : 9.3236
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 | | 0.958588 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 13 3 1 3 | 112 57 | (+) 11200 | -0.023422 |
| 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | 0.028418 |
| 1 1 5 1 | 13 3 1 3 | 127 57 | (+) 11215 | -0.023422 |
| 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | 0.028418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.198859
Printed all double excitations greater than 0.021329
*******************************************************************************
--------------------------
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 0.4743443431 12.9075661676
2 0.6324114242 17.2087902440
3 1.1484719842 31.2515124152
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.140830658537453
@@ 6 2 -197.982763577378250
@@ 6 3 -197.466703017471929
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9076 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8965 %
Double Excitation Contribution : 3.1035 %
||T1||/||T2|| : 5.5877
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 | | 0.964113 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 7 12 2 2 | 22 151 | 50830 | -0.039309 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | -0.050763 |
| 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | -0.036520 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.068158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.196872
Printed all double excitations greater than 0.035233
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2088 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7444 %
Double Excitation Contribution : 3.2556 %
||T1||/||T2|| : 5.4513
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 | | 0.962012 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | -0.072008 |
| 5 5 2 5 | 28 13 1 2 | 73 152 | 51027 | -0.036342 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | 51155 | -0.056286 |
| 2 5 5 5 | 4 13 2 2 | 100 152 | 51054 | -0.036652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.196717
Printed all double excitations greater than 0.036086
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.2515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8287 %
Double Excitation Contribution : 6.1713 %
||T1||/||T2|| : 3.8993
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 46 | | 0.950152 |
+-----------------------------------------------------------------------------+
| 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | -0.106590 |
| 6 5 2 6 | 15 26 1 1 | 99 136 | 26829 | -0.065612 |
| 1 1 6 1 | 16 8 1 3 | 127 62 | 37941 | -0.072215 |
| 4 1 7 1 | 4 8 1 3 | 142 62 | 37956 | -0.059680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.193730
Printed all double excitations greater than 0.049684
*******************************************************************************
--------------------------
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 0.4592817540 12.4976922691
2 0.6290115617 17.1162752769
3 1.1403129067 31.0294926226
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.155893247614159
@@ 6 2 -197.986163439966390
@@ 6 3 -197.474862094972423
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0610 %
Double Excitation Contribution (+/-): 0.2566 % / 0.6824 %
||T1||/||T2|| : 10.2714
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 | | 0.977950 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 4 13 1 2 | 4 152 | (+) 50958 | -0.020293 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | 0.026218 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | 0.030508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.199059
Printed all double excitations greater than 0.019380
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9662 %
Double Excitation Contribution (+/-): 0.2764 % / 0.7574 %
||T1||/||T2|| : 9.7842
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 | | 0.977404 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 10 14 3 2 | 40 153 | (-) 51140 | 0.033701 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | (+) 51155 | -0.023455 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | (-) 51155 | 0.028852 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.198964
Printed all double excitations greater than 0.020335
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.0295 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9917 %
Double Excitation Contribution (+/-): 0.4746 % / 1.5337 %
||T1||/||T2|| : 6.9852
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 46 | | 0.971504 |
+-----------------------------------------------------------------------------+
| 6 5 2 6 | 3 15 1 1 | 87 125 | (-) 24639 | -0.052339 |
| 6 5 2 6 | 15 26 1 1 | 99 136 | (-) 26829 | -0.034948 |
| 1 1 6 1 | 16 8 1 3 | 127 62 | (-) 37941 | 0.037407 |
| 4 1 7 1 | 4 8 1 3 | 142 62 | (-) 37956 | 0.030627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.197981
Printed all double excitations greater than 0.028343
*******************************************************************************
--------------------------
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 0.4743443431 12.9075661676
2 0.6324114242 17.2087902440
3 1.1484719842 31.2515124152
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.140830658537482
@@ 7 2 -197.982763577378307
@@ 7 3 -197.466703017471929
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9076 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8965 %
Double Excitation Contribution : 3.1035 %
||T1||/||T2|| : 5.5877
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 | | 0.964113 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | -0.036520 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | -0.050763 |
| 1 5 7 5 | 19 22 1 2 | 138 161 | 67006 | -0.039309 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.068158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.196872
Printed all double excitations greater than 0.035233
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2088 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7444 %
Double Excitation Contribution : 3.2556 %
||T1||/||T2|| : 5.4513
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 | | 0.962012 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 13 24 3 2 | 43 163 | 67203 | -0.036342 |
| 7 5 1 5 | 10 25 1 2 | 10 164 | 67316 | -0.056286 |
| 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | -0.072008 |
| 3 5 5 5 | 4 24 1 2 | 85 163 | 67245 | -0.036652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.196717
Printed all double excitations greater than 0.036086
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.2515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8287 %
Double Excitation Contribution : 6.1713 %
||T1||/||T2|| : 3.8993
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 54 | | 0.950152 |
+-----------------------------------------------------------------------------+
| 6 5 2 7 | 11 7 1 1 | 95 125 | 24647 | -0.065612 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | -0.106590 |
| 3 1 5 1 | 1 19 2 3 | 97 73 | 54117 | -0.059680 |
| 4 1 6 1 | 1 19 1 3 | 112 73 | 54132 | -0.072215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.193730
Printed all double excitations greater than 0.049684
*******************************************************************************
--------------------------
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 0.4592817540 12.4976922691
2 0.6290115617 17.1162752769
3 1.1403129067 31.0294926226
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.155893247614188
@@ 7 2 -197.986163439966418
@@ 7 3 -197.474862094972423
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0610 %
Double Excitation Contribution (+/-): 0.2566 % / 0.6824 %
||T1||/||T2|| : 10.2714
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 | | 0.977950 |
+-----------------------------------------------------------------------------+
| 2 7 5 6 | 9 7 1 1 | 90 77 | (+) 40094 | 0.020293 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | 0.026218 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | 0.030508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.199059
Printed all double excitations greater than 0.019380
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9662 %
Double Excitation Contribution (+/-): 0.2764 % / 0.7574 %
||T1||/||T2|| : 9.7842
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 | | 0.977404 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 14 8 3 1 | 44 78 | (+) 40194 | 0.023455 |
| 7 5 1 5 | 10 25 1 2 | 10 164 | (-) 67316 | 0.028852 |
| 7 5 1 5 | 10 25 2 2 | 25 164 | (-) 67331 | 0.033701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.198964
Printed all double excitations greater than 0.020335
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.0295 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9917 %
Double Excitation Contribution (+/-): 0.4746 % / 1.5337 %
||T1||/||T2|| : 6.9852
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 54 | | 0.971504 |
+-----------------------------------------------------------------------------+
| 6 5 2 7 | 11 7 1 1 | 95 125 | (-) 24647 | -0.034948 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | (-) 26837 | -0.052339 |
| 3 1 5 1 | 1 19 2 3 | 97 73 | (-) 54117 | 0.030627 |
| 4 1 6 1 | 1 19 1 3 | 112 73 | (-) 54132 | 0.037407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.197981
Printed all double excitations greater than 0.028343
*******************************************************************************
--------------------------
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 0.5300715442 14.4239804478
2 0.5345925689 14.5470037893
3 1.3711575159 37.3110939767
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.085103457433661
@@ 8 2 -198.080582432685077
@@ 8 3 -197.244017485758661
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9522 %
Double Excitation Contribution : 3.0478 %
||T1||/||T2|| : 5.6401
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 | | 0.694370 |
| 3 6 | 1 1 | 71 | | 0.694370 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.047825 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | -0.040953 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | -0.040953 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.047825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.196929
Printed all double excitations greater than 0.034916
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0749 %
Double Excitation Contribution : 2.9251 %
||T1||/||T2|| : 5.7608
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 | | -0.694695 |
| 3 6 | 1 1 | 71 | | 0.694695 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.047586 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | -0.039163 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | 0.039163 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | 0.047586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.197053
Printed all double excitations greater than 0.034206
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.3111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4195 %
Double Excitation Contribution : 99.5805 %
||T1||/||T2|| : 0.0649
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 40 | | 0.043279 |
| 7 2 | 1 1 | 25 | | 0.043336 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 119 112 | 36125 | 0.607342 |
| 1 8 6 6 | 8 3 1 1 | 119 113 | 36271 | -0.258381 |
| 3 5 5 6 | 15 10 2 1 | 111 120 | 58601 | 0.607979 |
| 3 5 5 6 | 15 11 2 1 | 111 121 | 58747 | -0.258483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9359
Printed all single excitations greater than 0.012954
Printed all double excitations greater than 0.199580
*******************************************************************************
--------------------------
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 0.5204251598 14.1614889758
2 0.5358208973 14.5804283041
3 1.3500520578 36.7367852469
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.094749841830378
@@ 8 2 -198.079354104330037
@@ 8 3 -197.265122943875696
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0638 %
Double Excitation Contribution (+/-): 0.2424 % / 0.6938 %
||T1||/||T2|| : 10.2864
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 | | 0.701022 |
| 3 6 | 1 1 | 71 | | 0.701022 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.022885 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.019903 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | 0.019903 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.022885 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.199062
Printed all double excitations greater than 0.019352
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0086 %
Double Excitation Contribution (+/-): 0.2577 % / 0.7337 %
||T1||/||T2|| : 9.9933
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 | | -0.701617 |
| 3 6 | 1 1 | 71 | | 0.701617 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.022951 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.020650 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | -0.020650 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | -0.022951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.199006
Printed all double excitations greater than 0.019914
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.7368 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3591 %
Double Excitation Contribution (+/-): 0.0957 % / 99.5453 %
||T1||/||T2|| : 0.0600
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 40 | | 0.041480 |
| 7 2 | 1 1 | 25 | | 0.041480 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 119 112 | (-) 36125 | 0.664205 |
| 3 5 5 6 | 15 10 2 1 | 111 120 | (-) 58601 | 0.664205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9412
Printed all single excitations greater than 0.011984
Printed all double excitations greater than 0.199641
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 : -198.6151750016275059
Iter. 1: Coupled cluster CC3 energy : -198.6280027750950694
Iter. 2: Coupled cluster CC3 energy : -198.6277611404709091
Iter. 3: Coupled cluster CC3 energy : -198.6278792269382052
Iter. 4: Coupled cluster CC3 energy : -198.6279091866072406
Iter. 5: Coupled cluster CC3 energy : -198.6279046275556652
Iter. 6: Coupled cluster CC3 energy : -198.6279045374850227
Iter. 7: Coupled cluster CC3 energy : -198.6279046630815799
Iter. 8: Coupled cluster CC3 energy : -198.6279046554081731
CC3 energy converged to within 0.10D-07 is -198.627904655408
Final 2-norm of the CC vector function: 3.30179720D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.0059834266
Total RSTAR energy: -198.6151750016
Total CC3 energy: -198.6279046554
+--------------------------------------------+
! 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= 1.080524
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7442227993 20.2513325295
2 0.8247069448 22.4414175356
3 1.0712431617 29.1500092552
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.883681856109547
@@ 1 2 -197.803197710607776
@@ 1 3 -197.556661493713591
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.2513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6537 %
Double Excitation Contribution : 3.3463 %
||T1||/||T2|| : 5.3743
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 | | -0.692326 |
| 7 7 | 1 1 | 183 | | 0.692326 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | 0.062787 |
| 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.062787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.196625
Printed all double excitations greater than 0.036586
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.4414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6942 %
Double Excitation Contribution : 4.3058 %
||T1||/||T2|| : 4.7143
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 | | 0.678203 |
| 7 7 | 1 1 | 183 | | 0.678203 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | -0.063662 |
| 7 6 7 6 | 1 1 1 1 | 183 168 | 16821 | -0.100975 |
| 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.063662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.195647
Printed all double excitations greater than 0.041501
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.1500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.7879 %
Double Excitation Contribution : 22.2121 %
||T1||/||T2|| : 1.8714
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 | | 0.849257 |
+-----------------------------------------------------------------------------+
| 1 1 6 6 | 1 1 1 1 | 112 112 | 72044 | -0.261578 |
| 1 1 7 7 | 1 1 1 1 | 120 120 | 83707 | -0.261578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9263
Printed all single excitations greater than 0.176395
Printed all double excitations greater than 0.094259
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.071243
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.744211 20.251010
2 0.824685 22.440822
3 1.071416 29.154707
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.071416
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.744211 20.251022
2 0.824686 22.440842
3 1.071414 29.154662
Converged root to diff. 0.000002 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -197.556490501522603
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.2510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6557 %
Double Excitation Contribution : 3.3443 %
||T1||/||T2|| : 5.3760
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 | | -0.692334 |
| 7 7 | 1 1 | 183 | | 0.692334 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | 0.062755 |
| 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.062755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.196627
Printed all double excitations greater than 0.036575
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.4408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6987 %
Double Excitation Contribution : 4.3013 %
||T1||/||T2|| : 4.7168
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 | | 0.678222 |
| 7 7 | 1 1 | 183 | | 0.678222 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | -0.063614 |
| 7 6 7 6 | 1 1 1 1 | 183 168 | 16821 | -0.100887 |
| 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.063614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.195651
Printed all double excitations greater than 0.041479
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.1547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.3238 %
Double Excitation Contribution : 21.6762 %
||T1||/||T2|| : 1.9009
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 | | 0.852249 |
+-----------------------------------------------------------------------------+
| 1 1 6 6 | 1 1 1 1 | 112 112 | 72044 | -0.257698 |
| 1 1 7 7 | 1 1 1 1 | 120 120 | 83707 | -0.257698 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9269
Printed all single excitations greater than 0.177001
Printed all double excitations greater than 0.093115
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= 0.824686
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.743889 20.242260
2 0.824115 22.425323
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= 0.824115
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.743888 20.242226
2 0.824113 22.425265
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -197.803791287865437
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.2422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7095 %
Double Excitation Contribution : 3.2905 %
||T1||/||T2|| : 5.4213
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 | | -0.692528 |
| 7 7 | 1 1 | 183 | | 0.692528 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | 0.061754 |
| 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.061754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.196682
Printed all double excitations greater than 0.036279
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.4253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8099 %
Double Excitation Contribution : 4.1901 %
||T1||/||T2|| : 4.7818
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 | | 0.678721 |
| 7 7 | 1 1 | 183 | | 0.678721 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | -0.062342 |
| 7 6 7 6 | 1 1 1 1 | 183 168 | 16821 | -0.098298 |
| 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.062342 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.195765
Printed all double excitations greater than 0.040939
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.743888
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.743795 20.239691
Converged root to diff. 0.000093 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -197.884109659469743
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.2397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7249 %
Double Excitation Contribution : 3.2751 %
||T1||/||T2|| : 5.4345
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 | | -0.692584 |
| 7 7 | 1 1 | 183 | | 0.692584 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | 0.061476 |
| 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.061476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.196698
Printed all double excitations greater than 0.036194
--------------------------
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= 1.018257
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7092665752 19.3001252858
2 0.7301756523 19.8690902159
3 1.0188229383 27.7235824159
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.918638080181069
@@ 1 2 -197.897729003095009
@@ 1 3 -197.609081717112844
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.3001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0022 %
Double Excitation Contribution (+/-): 0.5025 % / 0.4953 %
||T1||/||T2|| : 9.9608
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 | | 0.691085 |
| 7 7 | 1 1 | 183 | | 0.691085 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | -0.043373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.199000
Printed all double excitations greater than 0.019978
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8379 %
Double Excitation Contribution (+/-): 0.2811 % / 0.8810 %
||T1||/||T2|| : 9.2222
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 | | 0.698082 |
| 7 7 | 1 1 | 183 | | -0.698082 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | -0.051029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.198834
Printed all double excitations greater than 0.021560
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.7236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5754 %
Double Excitation Contribution (+/-): 0.4317 % / 0.9929 %
||T1||/||T2|| : 8.3185
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 | | 0.951662 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 3 | 168 55 | (+) 14083 | -0.024211 |
| 6 1 6 1 | 1 1 1 3 | 168 55 | (-) 14083 | -0.033283 |
| 7 1 7 1 | 1 1 1 3 | 183 55 | (+) 16708 | -0.024211 |
| 7 1 7 1 | 1 1 1 3 | 183 55 | (-) 16708 | -0.033283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9534
Printed all single excitations greater than 0.198570
Printed all double excitations greater than 0.023871
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.018823
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.709269 19.300179
2 0.730178 19.869145
3 1.018825 27.723638
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -197.609079685067798
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.3002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0022 %
Double Excitation Contribution (+/-): 0.5025 % / 0.4953 %
||T1||/||T2|| : 9.9608
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 | | 0.691085 |
| 7 7 | 1 1 | 183 | | 0.691085 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | -0.043373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.199000
Printed all double excitations greater than 0.019978
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8379 %
Double Excitation Contribution (+/-): 0.2811 % / 0.8810 %
||T1||/||T2|| : 9.2222
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 | | 0.698082 |
| 7 7 | 1 1 | 183 | | -0.698082 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | -0.051029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.198834
Printed all double excitations greater than 0.021560
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.7236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5754 %
Double Excitation Contribution (+/-): 0.4317 % / 0.9929 %
||T1||/||T2|| : 8.3185
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 | | 0.951662 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 3 | 168 55 | (+) 14083 | -0.024211 |
| 6 1 6 1 | 1 1 1 3 | 168 55 | (-) 14083 | -0.033283 |
| 7 1 7 1 | 1 1 1 3 | 183 55 | (+) 16708 | -0.024211 |
| 7 1 7 1 | 1 1 1 3 | 183 55 | (-) 16708 | -0.033283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9534
Printed all single excitations greater than 0.198570
Printed all double excitations greater than 0.023871
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= 0.730178
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.708754 19.286183
2 0.729729 19.856929
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= 0.729729
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.708753 19.286148
2 0.729727 19.856893
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -197.898177253693945
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.2861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0216 %
Double Excitation Contribution (+/-): 0.4886 % / 0.4899 %
||T1||/||T2|| : 10.0600
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 | | 0.691152 |
| 7 7 | 1 1 | 183 | | 0.691152 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | -0.042344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.199019
Printed all double excitations greater than 0.019783
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8612 %
Double Excitation Contribution (+/-): 0.2767 % / 0.8621 %
||T1||/||T2|| : 9.3173
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 | | 0.698168 |
| 7 7 | 1 1 | 183 | | -0.698168 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | -0.049931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.198858
Printed all double excitations greater than 0.021343
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.708753
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.708725 19.285396
Converged root to diff. 0.000028 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -197.919179375301383
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.2854 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0228 %
Double Excitation Contribution (+/-): 0.4878 % / 0.4894 %
||T1||/||T2|| : 10.0666
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 | | 0.691156 |
| 7 7 | 1 1 | 183 | | 0.691156 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | -0.042295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.199020
Printed all double excitations greater than 0.019770
*******************************************************************************
--------------------------
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= 1.103089
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4832629543 13.1502539240
2 1.0061116388 27.3776903602
3 1.0803817926 29.3986840531
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.144641701105485
@@ 2 2 -197.621793016654209
@@ 2 3 -197.547522862764396
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3187 %
Double Excitation Contribution : 4.6813 %
||T1||/||T2|| : 4.5124
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 | | 0.970939 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 11 11 1 2 | 56 150 | 21810 | -0.051521 |
| 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | -0.101407 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | -0.083831 |
| 5 5 6 5 | 7 10 1 2 | 117 149 | 21725 | -0.046904 |
| 8 5 7 5 | 6 10 1 2 | 144 149 | 21752 | -0.046291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.195263
Printed all double excitations greater than 0.043273
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.3777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9006 %
Double Excitation Contribution : 4.0994 %
||T1||/||T2|| : 4.8367
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 | | 0.867566 |
| 5 6 | 3 1 | 113 | | -0.403966 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 13 1 2 | 4 152 | 22050 | -0.051058 |
| 5 5 6 5 | 25 12 1 2 | 135 151 | 22035 | -0.072184 |
| 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | -0.059055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.195858
Printed all double excitations greater than 0.040494
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.3987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.9325 %
Double Excitation Contribution : 83.0675 %
||T1||/||T2|| : 0.4515
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 | | -0.385491 |
| 2 1 | 1 3 | 31 | | -0.103133 |
+-----------------------------------------------------------------------------+
| 1 1 6 5 | 5 11 1 2 | 116 152 | 65524 | 0.569820 |
| 6 3 3 5 | 1 8 1 2 | 40 104 | 82610 | -0.657298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.082298
Printed all double excitations greater than 0.182283
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.080382
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.483203 13.148623
2 1.006103 27.377444
3 1.082173 29.447413
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.082173
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.483209 13.148794
2 1.006104 27.377487
3 1.082033 29.443608
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.082033
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.483209 13.148781
2 1.006104 27.377484
3 1.082042 29.443863
Converged root to diff. -0.000009 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -197.545862553984904
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3325 %
Double Excitation Contribution : 4.6675 %
||T1||/||T2|| : 4.5194
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 | | 0.971011 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 11 11 1 2 | 56 150 | 21810 | -0.051454 |
| 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | -0.101159 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | -0.083579 |
| 5 5 6 5 | 7 10 1 2 | 117 149 | 21725 | -0.046812 |
| 8 5 7 5 | 6 10 1 2 | 144 149 | 21752 | -0.046215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.195277
Printed all double excitations greater than 0.043209
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.3775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9126 %
Double Excitation Contribution : 4.0874 %
||T1||/||T2|| : 4.8441
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 | | 0.867667 |
| 5 6 | 3 1 | 113 | | -0.403917 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 13 1 2 | 4 152 | 22050 | -0.050977 |
| 5 5 6 5 | 25 12 1 2 | 135 151 | 22035 | -0.072102 |
| 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | -0.058684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.195870
Printed all double excitations greater than 0.040434
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.4439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.0138 %
Double Excitation Contribution : 81.9862 %
||T1||/||T2|| : 0.4687
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 | | -0.395272 |
| 2 1 | 1 3 | 31 | | -0.115256 |
+-----------------------------------------------------------------------------+
| 1 1 6 5 | 5 11 1 2 | 116 152 | 65524 | 0.566951 |
| 6 3 3 5 | 1 8 1 2 | 40 104 | 82610 | -0.651874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.084885
Printed all double excitations greater than 0.181093
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.006104
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.483020 13.143646
2 1.006073 27.376628
Converged root to diff. 0.000031 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -197.621832048955326
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3757 %
Double Excitation Contribution : 4.6243 %
||T1||/||T2|| : 4.5415
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 | | 0.971235 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 11 11 1 2 | 56 150 | 21810 | -0.051250 |
| 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | -0.100371 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | -0.082770 |
| 5 5 6 5 | 7 10 1 2 | 117 149 | 21725 | -0.046530 |
| 8 5 7 5 | 6 10 1 2 | 144 149 | 21752 | -0.045989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.195321
Printed all double excitations greater than 0.043008
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.3766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9508 %
Double Excitation Contribution : 4.0492 %
||T1||/||T2|| : 4.8679
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 | | 0.867992 |
| 5 6 | 3 1 | 113 | | -0.403738 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 13 1 2 | 4 152 | 22050 | -0.050740 |
| 5 5 6 5 | 25 12 1 2 | 135 151 | 22035 | -0.071858 |
| 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | -0.057471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.195909
Printed all double excitations greater than 0.040245
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.483020
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.482028 13.116641
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.482028
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.482025 13.116578
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -198.145879283907789
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1166 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6119 %
Double Excitation Contribution : 4.3881 %
||T1||/||T2|| : 4.6679
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 | | 0.972461 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 11 11 1 2 | 56 150 | 21810 | -0.050069 |
| 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | -0.096057 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | -0.078386 |
| 5 5 6 5 | 7 10 1 2 | 117 149 | 21725 | -0.044941 |
| 8 5 7 5 | 6 10 1 2 | 144 149 | 21752 | -0.044688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.195563
Printed all double excitations greater than 0.041895
*******************************************************************************
--------------------------
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= 1.085608
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4690834238 12.7644092715
2 0.9650296516 26.2597926245
3 1.0659937254 29.0071648275
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.158821231611086
@@ 2 2 -197.662875003778652
@@ 2 3 -197.561910929999129
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5032 %
Double Excitation Contribution (+/-): 0.4276 % / 1.0692 %
||T1||/||T2|| : 8.1122
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 | | 0.982483 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | 0.046502 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (+) 21853 | -0.035881 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | 0.042224 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198498
Printed all double excitations greater than 0.024469
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.2598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9417 %
Double Excitation Contribution (+/-): 0.2633 % / 0.7951 %
||T1||/||T2|| : 9.6690
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 | | 0.806541 |
| 5 6 | 3 1 | 113 | | -0.510358 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 13 1 2 | 4 152 | (-) 22050 | 0.022292 |
| 5 5 6 5 | 25 12 1 2 | 135 151 | (-) 22035 | 0.025126 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9550
Printed all single excitations greater than 0.198939
Printed all double excitations greater than 0.020575
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.0072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.5622 %
Double Excitation Contribution (+/-): 81.5524 % / 4.8854 %
||T1||/||T2|| : 0.3961
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 | | -0.255105 |
| 2 1 | 1 3 | 31 | | -0.211524 |
| 5 6 | 3 1 | 113 | | -0.135996 |
+-----------------------------------------------------------------------------+
| 1 1 6 5 | 5 11 1 2 | 116 152 | (+) 65524 | 0.868907 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9398
Printed all single excitations greater than 0.073654
Printed all double excitations greater than 0.185944
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.065994
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.469036 12.763117
2 0.965025 26.259657
3 1.067477 29.047514
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.067477
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.469045 12.763365
2 0.965027 26.259728
3 1.067380 29.044897
Converged root to diff. 0.000096 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -197.560524300136962
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7634 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5071 %
Double Excitation Contribution (+/-): 0.4264 % / 1.0665 %
||T1||/||T2|| : 8.1229
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 | | 0.982504 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | 0.046411 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (+) 21853 | -0.035790 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | 0.042129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.198501
Printed all double excitations greater than 0.024437
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.2597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9436 %
Double Excitation Contribution (+/-): 0.2629 % / 0.7935 %
||T1||/||T2|| : 9.6780
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 | | 0.806574 |
| 5 6 | 3 1 | 113 | | -0.510331 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 13 1 2 | 4 152 | (-) 22050 | 0.022265 |
| 5 5 6 5 | 25 12 1 2 | 135 151 | (-) 22035 | 0.025099 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.198941
Printed all double excitations greater than 0.020556
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.0449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.9149 %
Double Excitation Contribution (+/-): 79.6345 % / 4.4506 %
||T1||/||T2|| : 0.4351
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 | | -0.272711 |
| 2 1 | 1 3 | 31 | | -0.233268 |
| 5 6 | 3 1 | 113 | | -0.148026 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 7 13 2 2 | 22 154 | (+) 65722 | -0.183486 |
| 1 1 6 5 | 5 11 1 2 | 116 152 | (+) 65524 | 0.858474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.079787
Printed all double excitations greater than 0.183396
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= 0.965027
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.468758 12.755550
2 0.964977 26.258371
Converged root to diff. 0.000050 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -197.662927259111939
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5267 %
Double Excitation Contribution (+/-): 0.4205 % / 1.0529 %
||T1||/||T2|| : 8.1776
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 | | 0.982611 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | 0.045884 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (+) 21853 | -0.035255 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | 0.041593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.198521
Printed all double excitations greater than 0.024276
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.2584 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9547 %
Double Excitation Contribution (+/-): 0.2608 % / 0.7845 %
||T1||/||T2|| : 9.7298
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 | | 0.806972 |
| 5 6 | 3 1 | 113 | | -0.509883 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 13 1 2 | 4 152 | (-) 22050 | 0.022148 |
| 5 5 6 5 | 25 12 1 2 | 135 151 | (-) 22035 | 0.024965 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.198952
Printed all double excitations greater than 0.020448
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.468758
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.467734 12.727684
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.467734
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.467730 12.727570
Converged root to diff. 0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -198.160175048174665
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6009 %
Double Excitation Contribution (+/-): 0.3980 % / 1.0011 %
||T1||/||T2|| : 8.3950
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 | | 0.983011 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | 0.043912 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (+) 21853 | -0.033288 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | 0.039599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.198596
Printed all double excitations greater than 0.023656
*******************************************************************************
--------------------------
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= 1.103089
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4832629543 13.1502539240
2 1.0061116388 27.3776903602
3 1.0803817926 29.3986840531
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.144641701105513
@@ 3 2 -197.621793016654209
@@ 3 3 -197.547522862764509
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3187 %
Double Excitation Contribution : 4.6813 %
||T1||/||T2|| : 4.5124
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 | | 0.970939 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 11 22 2 2 | 26 161 | 23386 | -0.051521 |
| 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | -0.083831 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | -0.101407 |
| 7 5 5 5 | 7 21 1 2 | 87 160 | 23301 | -0.046904 |
| 5 5 7 5 | 11 21 1 2 | 129 160 | 23343 | -0.046291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.195263
Printed all double excitations greater than 0.043273
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.3777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9006 %
Double Excitation Contribution : 4.0994 %
||T1||/||T2|| : 4.8367
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 | | 0.867566 |
| 5 7 | 3 1 | 121 | | -0.403966 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 10 23 2 2 | 105 162 | 23611 | -0.051058 |
| 5 5 7 5 | 2 23 1 2 | 120 162 | 23626 | -0.072184 |
| 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | -0.059055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.195858
Printed all double excitations greater than 0.040494
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.3987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.9325 %
Double Excitation Contribution : 83.0675 %
||T1||/||T2|| : 0.4515
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 | | -0.385491 |
| 3 1 | 1 3 | 31 | | -0.103133 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 26 22 1 2 | 79 163 | 67093 | 0.569820 |
| 8 1 1 6 | 6 15 3 1 | 22 126 | 84792 | -0.657298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.082298
Printed all double excitations greater than 0.182283
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.080382
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.483203 13.148623
2 1.006103 27.377444
3 1.082173 29.447413
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.082173
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.483209 13.148794
2 1.006104 27.377487
3 1.082033 29.443608
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.082033
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.483209 13.148781
2 1.006104 27.377484
3 1.082042 29.443863
Converged root to diff. -0.000009 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -197.545862553984989
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3325 %
Double Excitation Contribution : 4.6675 %
||T1||/||T2|| : 4.5194
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 | | 0.971011 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 11 22 2 2 | 26 161 | 23386 | -0.051454 |
| 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | -0.083579 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | -0.101159 |
| 7 5 5 5 | 7 21 1 2 | 87 160 | 23301 | -0.046812 |
| 5 5 7 5 | 11 21 1 2 | 129 160 | 23343 | -0.046215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.195277
Printed all double excitations greater than 0.043209
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.3775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9126 %
Double Excitation Contribution : 4.0874 %
||T1||/||T2|| : 4.8441
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 | | 0.867667 |
| 5 7 | 3 1 | 121 | | -0.403917 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 10 23 2 2 | 105 162 | 23611 | -0.050977 |
| 5 5 7 5 | 2 23 1 2 | 120 162 | 23626 | -0.072102 |
| 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | -0.058684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.195870
Printed all double excitations greater than 0.040434
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.4439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.0138 %
Double Excitation Contribution : 81.9862 %
||T1||/||T2|| : 0.4687
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 | | -0.395272 |
| 3 1 | 1 3 | 31 | | -0.115256 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 26 22 1 2 | 79 163 | 67093 | 0.566951 |
| 8 1 1 6 | 6 15 3 1 | 22 126 | 84792 | -0.651874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.084885
Printed all double excitations greater than 0.181093
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.006104
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.483020 13.143646
2 1.006073 27.376628
Converged root to diff. 0.000031 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -197.621832048955355
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3757 %
Double Excitation Contribution : 4.6243 %
||T1||/||T2|| : 4.5415
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 | | 0.971235 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 11 22 2 2 | 26 161 | 23386 | -0.051250 |
| 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | -0.082770 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | -0.100371 |
| 7 5 5 5 | 7 21 1 2 | 87 160 | 23301 | -0.046530 |
| 5 5 7 5 | 11 21 1 2 | 129 160 | 23343 | -0.045989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.195321
Printed all double excitations greater than 0.043008
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.3766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9508 %
Double Excitation Contribution : 4.0492 %
||T1||/||T2|| : 4.8679
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 | | 0.867992 |
| 5 7 | 3 1 | 121 | | -0.403738 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 10 23 2 2 | 105 162 | 23611 | -0.050740 |
| 5 5 7 5 | 2 23 1 2 | 120 162 | 23626 | -0.071858 |
| 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | -0.057471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.195909
Printed all double excitations greater than 0.040245
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.483020
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.482028 13.116641
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.482028
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.482025 13.116578
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -198.145879283907846
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1166 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6119 %
Double Excitation Contribution : 4.3881 %
||T1||/||T2|| : 4.6679
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 | | 0.972461 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 11 22 2 2 | 26 161 | 23386 | -0.050069 |
| 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | -0.078386 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | -0.096057 |
| 7 5 5 5 | 7 21 1 2 | 87 160 | 23301 | -0.044941 |
| 5 5 7 5 | 11 21 1 2 | 129 160 | 23343 | -0.044688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.195563
Printed all double excitations greater than 0.041895
*******************************************************************************
--------------------------
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= 1.085608
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4690834238 12.7644092715
2 0.9650296516 26.2597926245
3 1.0659937254 29.0071648275
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.158821231611142
@@ 3 2 -197.662875003778652
@@ 3 3 -197.561910929999215
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5032 %
Double Excitation Contribution (+/-): 0.4276 % / 1.0692 %
||T1||/||T2|| : 8.1122
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 | | 0.982483 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | 0.042224 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | 0.046502 |
| 4 5 1 6 | 5 16 3 1 | 21 126 | (+) 41283 | 0.035881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198498
Printed all double excitations greater than 0.024469
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.2598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9417 %
Double Excitation Contribution (+/-): 0.2633 % / 0.7951 %
||T1||/||T2|| : 9.6690
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 | | 0.806541 |
| 5 7 | 3 1 | 121 | | -0.510358 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 10 23 2 2 | 105 162 | (-) 23611 | 0.022292 |
| 5 5 7 5 | 2 23 1 2 | 120 162 | (-) 23626 | 0.025126 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9550
Printed all single excitations greater than 0.198939
Printed all double excitations greater than 0.020575
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.0072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.5622 %
Double Excitation Contribution (+/-): 81.5524 % / 4.8854 %
||T1||/||T2|| : 0.3961
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 | | -0.255105 |
| 3 1 | 1 3 | 31 | | -0.211524 |
| 5 7 | 3 1 | 121 | | -0.135996 |
+-----------------------------------------------------------------------------+
| 8 1 1 6 | 6 15 3 1 | 22 126 | (+) 84792 | -0.868907 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9398
Printed all single excitations greater than 0.073654
Printed all double excitations greater than 0.185944
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.065994
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.469036 12.763117
2 0.965025 26.259657
3 1.067477 29.047514
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.067477
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.469045 12.763365
2 0.965027 26.259728
3 1.067380 29.044897
Converged root to diff. 0.000096 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -197.560524300137047
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7634 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5071 %
Double Excitation Contribution (+/-): 0.4264 % / 1.0665 %
||T1||/||T2|| : 8.1229
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 | | 0.982504 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | 0.042129 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | 0.046411 |
| 4 5 1 6 | 5 16 3 1 | 21 126 | (+) 41283 | 0.035790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.198501
Printed all double excitations greater than 0.024437
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.2597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9436 %
Double Excitation Contribution (+/-): 0.2629 % / 0.7935 %
||T1||/||T2|| : 9.6780
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 | | 0.806574 |
| 5 7 | 3 1 | 121 | | -0.510331 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 10 23 2 2 | 105 162 | (-) 23611 | 0.022265 |
| 5 5 7 5 | 2 23 1 2 | 120 162 | (-) 23626 | 0.025099 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.198941
Printed all double excitations greater than 0.020556
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.0449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.9149 %
Double Excitation Contribution (+/-): 79.6345 % / 4.4506 %
||T1||/||T2|| : 0.4351
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 | | -0.272711 |
| 3 1 | 1 3 | 31 | | -0.233268 |
| 5 7 | 3 1 | 121 | | -0.148026 |
+-----------------------------------------------------------------------------+
| 8 1 1 6 | 6 15 3 1 | 22 126 | (+) 84792 | -0.858474 |
| 8 1 1 6 | 7 15 3 1 | 23 126 | (+) 84793 | 0.183486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.079787
Printed all double excitations greater than 0.183396
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= 0.965027
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.468758 12.755550
2 0.964977 26.258371
Converged root to diff. 0.000050 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -197.662927259111967
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5267 %
Double Excitation Contribution (+/-): 0.4205 % / 1.0529 %
||T1||/||T2|| : 8.1776
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 | | 0.982611 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | 0.041593 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | 0.045884 |
| 4 5 1 6 | 5 16 3 1 | 21 126 | (+) 41283 | 0.035255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.198521
Printed all double excitations greater than 0.024276
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.2584 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9547 %
Double Excitation Contribution (+/-): 0.2608 % / 0.7845 %
||T1||/||T2|| : 9.7298
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 | | 0.806972 |
| 5 7 | 3 1 | 121 | | -0.509883 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 10 23 2 2 | 105 162 | (-) 23611 | 0.022148 |
| 5 5 7 5 | 2 23 1 2 | 120 162 | (-) 23626 | 0.024965 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.198952
Printed all double excitations greater than 0.020448
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.468758
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.467734 12.727684
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.467734
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.467730 12.727570
Converged root to diff. 0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -198.160175048174693
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6009 %
Double Excitation Contribution (+/-): 0.3980 % / 1.0011 %
||T1||/||T2|| : 8.3950
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 | | 0.983011 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | 0.039599 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | 0.043912 |
| 4 5 1 6 | 5 16 3 1 | 21 126 | (+) 41283 | 0.033288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.198596
Printed all double excitations greater than 0.023656
*******************************************************************************
--------------------------
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= 1.191784
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7443915955 20.2559257077
2 0.7444742164 20.2581739372
3 1.0483544475 28.5271756594
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.883513059913952
@@ 4 2 -197.883430438994424
@@ 4 3 -197.579550207900184
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.2559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7536 %
Double Excitation Contribution : 4.2464 %
||T1||/||T2|| : 4.7486
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 | | 0.689094 |
| 7 6 | 1 1 | 71 | | 0.689094 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | -0.065933 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | -0.060103 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | -0.060103 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | -0.065933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.195708
Printed all double excitations greater than 0.041213
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0952 %
Double Excitation Contribution : 3.9048 %
||T1||/||T2|| : 4.9608
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 | | 0.689835 |
| 7 6 | 1 1 | 71 | | -0.689835 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | 0.058127 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | 0.058127 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | -0.058128 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | -0.058127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.196056
Printed all double excitations greater than 0.039521
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.5272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5591 %
Double Excitation Contribution : 99.4409 %
||T1||/||T2|| : 0.0750
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 | | -0.052713 |
| 3 2 | 1 1 | 25 | | -0.052713 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 9 1 1 | 112 120 | 58502 | -0.876376 |
| 6 1 3 5 | 5 27 1 1 | 44 141 | 76376 | 0.255697 |
| 2 2 7 6 | 14 2 1 1 | 99 170 | 79331 | 0.255697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9510
Printed all single excitations greater than 0.014955
Printed all double excitations greater than 0.199440
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.048354
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.744177 20.250098
2 0.744228 20.251472
3 1.059221 28.822880
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.059221
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.744190 20.250448
2 0.744243 20.251877
3 1.058438 28.801557
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.058438
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.744189 20.250408
2 0.744241 20.251833
3 1.058495 28.803102
Converged root to diff. -0.000057 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -197.569410103531141
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.2504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8019 %
Double Excitation Contribution : 4.1981 %
||T1||/||T2|| : 4.7770
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 | | 0.689268 |
| 7 6 | 1 1 | 71 | | 0.689268 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | -0.065320 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | -0.059504 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | -0.059504 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | -0.065320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.195757
Printed all double excitations greater than 0.040979
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2518 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1398 %
Double Excitation Contribution : 3.8602 %
||T1||/||T2|| : 4.9905
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 | | 0.689996 |
| 7 6 | 1 1 | 71 | | -0.689996 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | 0.057508 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | 0.057508 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | -0.057508 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | -0.057508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.196102
Printed all double excitations greater than 0.039295
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.8031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6523 %
Double Excitation Contribution : 99.3477 %
||T1||/||T2|| : 0.0810
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 | | -0.056944 |
| 3 2 | 1 1 | 25 | | -0.056944 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 9 1 1 | 112 120 | 58502 | -0.874762 |
| 6 1 3 5 | 5 27 1 1 | 44 141 | 76376 | 0.257026 |
| 2 2 7 6 | 14 2 1 1 | 99 170 | 79331 | 0.257026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9507
Printed all single excitations greater than 0.016153
Printed all double excitations greater than 0.199347
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= 0.744241
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.743791 20.239576
2 0.743797 20.239738
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= 0.743797
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.743790 20.239555
2 0.743796 20.239720
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -197.884108626960142
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.2396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2293 %
Double Excitation Contribution : 3.7707 %
||T1||/||T2|| : 5.0518
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 | | 0.690321 |
| 7 6 | 1 1 | 71 | | -0.690321 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | 0.056279 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | 0.056279 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | -0.056279 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | -0.056279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.196193
Printed all double excitations greater than 0.038836
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8987 %
Double Excitation Contribution : 4.1013 %
||T1||/||T2|| : 4.8356
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 | | 0.689619 |
| 7 6 | 1 1 | 71 | | 0.689619 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | -0.064102 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | -0.058308 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | -0.058308 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | -0.064102 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.195856
Printed all double excitations greater than 0.040503
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.743790
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.743790 20.239555
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -197.884114675597743
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.2396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2293 %
Double Excitation Contribution : 3.7707 %
||T1||/||T2|| : 5.0518
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 | | 0.690321 |
| 7 6 | 1 1 | 71 | | -0.690321 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | 0.056279 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | 0.056279 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | -0.056279 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | -0.056279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.196193
Printed all double excitations greater than 0.038836
*******************************************************************************
--------------------------
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= 1.185680
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7304845798 19.8774965614
2 0.7444846151 20.2584569002
3 0.9994875578 27.1974399476
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.897420075571063
@@ 4 2 -197.883420040298148
@@ 4 3 -197.628417097635122
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.8775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8219 %
Double Excitation Contribution (+/-): 0.2842 % / 0.8939 %
||T1||/||T2|| : 9.1588
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 | | 0.698026 |
| 7 6 | 1 1 | 71 | | 0.698026 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | 0.027917 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | 0.023867 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | 0.023867 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | 0.027917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.198818
Printed all double excitations greater than 0.021708
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6968 %
Double Excitation Contribution (+/-): 0.2949 % / 1.0083 %
||T1||/||T2|| : 8.7026
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 | | -0.699190 |
| 7 6 | 1 1 | 71 | | 0.699190 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | 0.032044 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | 0.024837 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | -0.024837 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | -0.032044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.198693
Printed all double excitations greater than 0.022832
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.1974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2757 %
Double Excitation Contribution (+/-): 0.1105 % / 99.6138 %
||T1||/||T2|| : 0.0526
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 | | -0.035808 |
| 3 2 | 1 1 | 25 | | 0.035808 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 9 1 1 | 112 120 | (-) 58502 | 0.884387 |
| 6 1 3 5 | 5 27 1 1 | 44 141 | (-) 76376 | 0.250086 |
| 2 2 7 6 | 14 2 1 1 | 99 170 | (-) 79331 | -0.250086 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.010501
Printed all double excitations greater than 0.199724
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= 0.999488
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.730142 19.868163
2 0.744184 20.250286
3 1.014288 27.600172
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.014288
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.730166 19.868821
2 0.744205 20.250855
3 1.013183 27.570103
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.013183
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.730162 19.868715
2 0.744201 20.250750
3 1.013265 27.572351
Converged root to diff. -0.000083 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -197.614639378859863
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.8687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8383 %
Double Excitation Contribution (+/-): 0.2811 % / 0.8806 %
||T1||/||T2|| : 9.2239
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 | | 0.698084 |
| 7 6 | 1 1 | 71 | | 0.698084 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | 0.027514 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | 0.023482 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | 0.023482 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | 0.027514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.198835
Printed all double excitations greater than 0.021556
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7157 %
Double Excitation Contribution (+/-): 0.2916 % / 0.9927 %
||T1||/||T2|| : 8.7670
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 | | -0.699257 |
| 7 6 | 1 1 | 71 | | 0.699257 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | 0.031637 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | 0.024466 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | -0.024466 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | -0.031637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.198712
Printed all double excitations greater than 0.022666
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.5724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3145 %
Double Excitation Contribution (+/-): 0.1154 % / 99.5700 %
||T1||/||T2|| : 0.0562
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.038576 |
| 3 2 | 1 1 | 25 | | 0.038576 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 9 1 1 | 112 120 | (-) 58502 | 0.883201 |
| 6 1 3 5 | 5 27 1 1 | 44 141 | (-) 76376 | 0.251454 |
| 2 2 7 6 | 14 2 1 1 | 99 170 | (-) 79331 | -0.251454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.011217
Printed all double excitations greater than 0.199685
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= 0.744201
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.729748 19.857459
2 0.743842 20.240962
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= 0.743842
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.729747 19.857430
2 0.743841 20.240933
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -197.884064029198669
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.8574 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8602 %
Double Excitation Contribution (+/-): 0.2769 % / 0.8629 %
||T1||/||T2|| : 9.3130
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 | | 0.698165 |
| 7 6 | 1 1 | 71 | | 0.698165 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | 0.026993 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | 0.022987 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | 0.022987 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | 0.026993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.198857
Printed all double excitations greater than 0.021353
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7408 %
Double Excitation Contribution (+/-): 0.2871 % / 0.9721 %
||T1||/||T2|| : 8.8552
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 | | -0.699347 |
| 7 6 | 1 1 | 71 | | 0.699347 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | 0.031099 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | 0.023977 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | -0.023977 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | -0.031099 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.198737
Printed all double excitations greater than 0.022443
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.729747
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.729732 19.857004
Converged root to diff. 0.000016 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -197.898173153524596
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.8570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8612 %
Double Excitation Contribution (+/-): 0.2767 % / 0.8621 %
||T1||/||T2|| : 9.3173
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 | | 0.698168 |
| 7 6 | 1 1 | 71 | | 0.698168 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | 0.026972 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | 0.022968 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | 0.022968 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | 0.026972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.198858
Printed all double excitations greater than 0.021343
*******************************************************************************
--------------------------
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= 1.037895
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5322970304 14.4845390074
2 0.5565008617 15.1431587621
3 1.0373272657 28.2271107786
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.095607625033381
@@ 5 2 -198.071403793665041
@@ 5 3 -197.590577389701252
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9436 %
Double Excitation Contribution : 4.0564 %
||T1||/||T2|| : 4.8634
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 | | 0.690708 |
| 3 7 | 1 1 | 184 | | -0.690708 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.046787 |
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.049131 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.067868 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.049131 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | 0.046787 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.067868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.195902
Printed all double excitations greater than 0.040281
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5934 %
Double Excitation Contribution : 4.4066 %
||T1||/||T2|| : 4.6576
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 | | 0.689829 |
| 3 7 | 1 1 | 184 | | 0.689829 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.052309 |
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.049233 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.067671 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | -0.049233 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | -0.052309 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | -0.067671 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.195544
Printed all double excitations greater than 0.041984
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.2271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7920 %
Double Excitation Contribution : 6.2080 %
||T1||/||T2|| : 3.8869
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 | | 0.950058 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 13 3 1 3 | 112 57 | 11200 | -0.075606 |
| 1 1 5 1 | 13 3 1 3 | 127 57 | 11215 | -0.075606 |
| 3 1 7 1 | 14 2 1 3 | 197 56 | 11087 | -0.063360 |
| 2 5 5 6 | 15 2 2 1 | 111 112 | 55323 | -0.080173 |
| 4 5 6 7 | 8 2 1 1 | 119 120 | 77815 | -0.080173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.193693
Printed all double excitations greater than 0.049832
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.037327
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.532295 14.484497
2 0.556499 15.143110
3 1.037326 28.227082
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -197.590578430950046
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9436 %
Double Excitation Contribution : 4.0564 %
||T1||/||T2|| : 4.8634
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 | | 0.690708 |
| 3 7 | 1 1 | 184 | | -0.690708 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.046787 |
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.049131 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.067868 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.049131 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | 0.046787 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.067868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.195902
Printed all double excitations greater than 0.040281
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5934 %
Double Excitation Contribution : 4.4066 %
||T1||/||T2|| : 4.6576
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 | | 0.689829 |
| 3 7 | 1 1 | 184 | | 0.689829 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.052309 |
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.049233 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.067671 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | -0.049233 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | -0.052309 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | -0.067671 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.195544
Printed all double excitations greater than 0.041984
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.2271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7920 %
Double Excitation Contribution : 6.2080 %
||T1||/||T2|| : 3.8869
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 | | 0.950058 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 13 3 1 3 | 112 57 | 11200 | -0.075606 |
| 1 1 5 1 | 13 3 1 3 | 127 57 | 11215 | -0.075606 |
| 3 1 7 1 | 14 2 1 3 | 197 56 | 11087 | -0.063360 |
| 2 5 5 6 | 15 2 2 1 | 111 112 | 55323 | -0.080173 |
| 4 5 6 7 | 8 2 1 1 | 119 120 | 77815 | -0.080173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.193693
Printed all double excitations greater than 0.049832
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= 0.556499
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.531468 14.461979
2 0.555564 15.117665
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= 0.555564
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.531466 14.461929
2 0.555562 15.117607
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 -198.072342786695941
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4619 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0985 %
Double Excitation Contribution : 3.9015 %
||T1||/||T2|| : 4.9630
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 | | 0.691270 |
| 3 7 | 1 1 | 184 | | -0.691270 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.044606 |
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.048175 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.065731 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.048175 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | 0.044606 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.065731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.196060
Printed all double excitations greater than 0.039504
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7792 %
Double Excitation Contribution : 4.2208 %
||T1||/||T2|| : 4.7637
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 | | 0.690500 |
| 3 7 | 1 1 | 184 | | 0.690500 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.049942 |
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.048164 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.065335 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | -0.048164 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | -0.049942 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | -0.065335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.195734
Printed all double excitations greater than 0.041089
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.531466
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.531437 14.461125
Converged root to diff. 0.000030 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -198.096468087562414
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1049 %
Double Excitation Contribution : 3.8951 %
||T1||/||T2|| : 4.9672
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 | | 0.691294 |
| 3 7 | 1 1 | 184 | | -0.691294 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.044532 |
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.048130 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.065652 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.048130 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | 0.044532 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.065652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.196066
Printed all double excitations greater than 0.039472
*******************************************************************************
--------------------------
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= 1.014248
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5042141191 13.7203641193
2 0.5232759995 14.2390642702
3 1.0148815695 27.6163323158
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.123690536295527
@@ 5 2 -198.104628655908982
@@ 5 3 -197.613023085890660
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8388 %
Double Excitation Contribution (+/-): 0.3719 % / 0.7892 %
||T1||/||T2|| : 9.2260
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 | | 0.697179 |
| 3 7 | 1 1 | 184 | | 0.697179 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | (+) 33279 | -0.022351 |
| 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | 0.023204 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | 0.028369 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | 0.023204 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | 0.028369 |
| 2 7 7 6 | 1 1 1 1 | 86 71 | (+) 88724 | 0.022351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.198835
Printed all double excitations greater than 0.021552
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7348 %
Double Excitation Contribution (+/-): 0.3296 % / 0.9356 %
||T1||/||T2|| : 8.8340
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 | | -0.699821 |
| 3 7 | 1 1 | 184 | | 0.699821 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | -0.026928 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | -0.028788 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | 0.026928 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | 0.028788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198731
Printed all double excitations greater than 0.022496
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.6163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2962 %
Double Excitation Contribution (+/-): 0.5037 % / 1.2001 %
||T1||/||T2|| : 7.5956
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 | | 0.956886 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 13 3 1 3 | 112 57 | (+) 11200 | -0.031986 |
| 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | 0.037763 |
| 1 1 5 1 | 13 3 1 3 | 127 57 | (+) 11215 | -0.031986 |
| 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | 0.037763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.198289
Printed all double excitations greater than 0.026106
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.014882
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.504217 13.720442
2 0.523279 14.239143
3 1.014884 27.616410
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -197.613020230319506
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8388 %
Double Excitation Contribution (+/-): 0.3719 % / 0.7892 %
||T1||/||T2|| : 9.2260
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 | | 0.697179 |
| 3 7 | 1 1 | 184 | | 0.697179 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | (+) 33279 | -0.022351 |
| 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | 0.023204 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | 0.028369 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | 0.023204 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | 0.028369 |
| 2 7 7 6 | 1 1 1 1 | 86 71 | (+) 88724 | 0.022351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.198835
Printed all double excitations greater than 0.021552
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7348 %
Double Excitation Contribution (+/-): 0.3296 % / 0.9356 %
||T1||/||T2|| : 8.8340
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 | | -0.699821 |
| 3 7 | 1 1 | 184 | | 0.699821 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | -0.026928 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | -0.028788 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | 0.026928 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | 0.028788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198731
Printed all double excitations greater than 0.022496
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.6164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2962 %
Double Excitation Contribution (+/-): 0.5037 % / 1.2001 %
||T1||/||T2|| : 7.5956
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 | | 0.956886 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 13 3 1 3 | 112 57 | (+) 11200 | -0.031986 |
| 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | 0.037763 |
| 1 1 5 1 | 13 3 1 3 | 127 57 | (+) 11215 | -0.031986 |
| 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | 0.037763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.198289
Printed all double excitations greater than 0.026106
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= 0.523279
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.503204 13.692886
2 0.522348 14.213800
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= 0.522348
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.503201 13.692802
2 0.522344 14.213715
Converged root to diff. 0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.105560207359190
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6928 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8863 %
Double Excitation Contribution (+/-): 0.3557 % / 0.7579 %
||T1||/||T2|| : 9.4230
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 | | 0.697347 |
| 3 7 | 1 1 | 184 | | 0.697347 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | (+) 33279 | -0.021337 |
| 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | 0.022165 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | 0.027316 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | 0.022165 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | 0.027316 |
| 2 7 7 6 | 1 1 1 1 | 86 71 | (+) 88724 | 0.021337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.198883
Printed all double excitations greater than 0.021106
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7867 %
Double Excitation Contribution (+/-): 0.3157 % / 0.8977 %
||T1||/||T2|| : 9.0233
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 | | -0.700009 |
| 3 7 | 1 1 | 184 | | 0.700009 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | -0.025849 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | -0.027697 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | 0.025849 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | 0.027697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.198783
Printed all double excitations greater than 0.022030
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.503201
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.503178 13.692167
Converged root to diff. 0.000023 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -198.124726772438265
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8879 %
Double Excitation Contribution (+/-): 0.3552 % / 0.7569 %
||T1||/||T2|| : 9.4297
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 | | 0.697352 |
| 3 7 | 1 1 | 184 | | 0.697352 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | (+) 33279 | -0.021311 |
| 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | 0.022136 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | 0.027286 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | 0.022136 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | 0.027286 |
| 2 7 7 6 | 1 1 1 1 | 86 71 | (+) 88724 | 0.021311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.198885
Printed all double excitations greater than 0.021091
*******************************************************************************
--------------------------
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= 1.148472
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4760499803 12.9539789157
2 0.6342878921 17.2598515311
3 1.1188274961 30.4448448612
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.151854675157750
@@ 6 2 -197.993616763329612
@@ 6 3 -197.509077159302819
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8341 %
Double Excitation Contribution : 4.1659 %
||T1||/||T2|| : 4.7963
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 | | 0.959130 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 7 12 2 2 | 22 151 | 50830 | -0.047982 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | -0.068973 |
| 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | -0.043117 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.087725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.195790
Printed all double excitations greater than 0.040821
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4993 %
Double Excitation Contribution : 4.5007 %
||T1||/||T2|| : 4.6064
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 | | 0.956254 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | -0.092811 |
| 5 5 2 5 | 28 13 1 2 | 73 152 | 51027 | -0.045146 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | 51155 | -0.076368 |
| 2 5 5 5 | 4 13 2 2 | 100 152 | 51054 | -0.044071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.195448
Printed all double excitations greater than 0.042430
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.4448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 60.8867 %
Double Excitation Contribution : 39.1133 %
||T1||/||T2|| : 1.2477
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 46 | | 0.764211 |
+-----------------------------------------------------------------------------+
| 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | -0.407372 |
| 6 5 2 6 | 15 26 1 1 | 99 136 | 26829 | -0.396011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.156060
Printed all double excitations greater than 0.125081
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.118827
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.475985 12.952202
2 0.634223 17.258088
3 1.120007 30.476939
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.120007
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.475988 12.952290
2 0.634227 17.258181
3 1.119965 30.475806
Converged root to diff. 0.000042 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -197.507939365270119
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8464 %
Double Excitation Contribution : 4.1536 %
||T1||/||T2|| : 4.8037
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 | | 0.959187 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 7 12 2 2 | 22 151 | 50830 | -0.047886 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | -0.068732 |
| 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | -0.043042 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.087482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.195802
Printed all double excitations greater than 0.040761
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5143 %
Double Excitation Contribution : 4.4857 %
||T1||/||T2|| : 4.6144
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 | | 0.956324 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | -0.092560 |
| 5 5 2 5 | 28 13 1 2 | 73 152 | 51027 | -0.045046 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | 51155 | -0.076114 |
| 2 5 5 5 | 4 13 2 2 | 100 152 | 51054 | -0.043988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.195463
Printed all double excitations greater than 0.042359
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.4758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 61.6221 %
Double Excitation Contribution : 38.3779 %
||T1||/||T2|| : 1.2671
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 46 | | 0.768844 |
+-----------------------------------------------------------------------------+
| 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | -0.412231 |
| 6 5 2 6 | 15 26 1 1 | 99 136 | 26829 | -0.378240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9509
Printed all single excitations greater than 0.156999
Printed all double excitations greater than 0.123900
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= 0.634227
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.475154 12.929604
2 0.633384 17.235267
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= 0.633384
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.475153 12.929559
2 0.633383 17.235217
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -197.994522066200176
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0113 %
Double Excitation Contribution : 3.9887 %
||T1||/||T2|| : 4.9062
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 | | 0.959953 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 7 12 2 2 | 22 151 | 50830 | -0.046593 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | -0.065494 |
| 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | -0.042079 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.084216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.195971
Printed all double excitations greater than 0.039943
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7137 %
Double Excitation Contribution : 4.2863 %
||T1||/||T2|| : 4.7255
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 | | 0.957247 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | -0.089154 |
| 5 5 2 5 | 28 13 1 2 | 73 152 | 51027 | -0.043725 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | 51155 | -0.072663 |
| 2 5 5 5 | 4 13 2 2 | 100 152 | 51054 | -0.042909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.195667
Printed all double excitations greater than 0.041407
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.475153
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.474950 12.924045
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.474950
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.474950 12.924035
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -198.152955103445237
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0537 %
Double Excitation Contribution : 3.9463 %
||T1||/||T2|| : 4.9336
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 | | 0.960163 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 7 12 2 2 | 22 151 | 50830 | -0.046252 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | -0.064678 |
| 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | -0.041822 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.083382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.196014
Printed all double excitations greater than 0.039731
*******************************************************************************
--------------------------
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= 1.140313
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4619088811 12.5691800339
2 0.6315995510 17.1866980487
3 1.1059872229 30.0954432549
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.165995774296960
@@ 6 2 -197.996305104422703
@@ 6 3 -197.521917432462857
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7237 %
Double Excitation Contribution (+/-): 0.3505 % / 0.9258 %
||T1||/||T2|| : 8.7950
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 | | 0.976381 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 4 13 1 2 | 4 152 | (+) 50958 | -0.028561 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | 0.035312 |
| 5 5 2 5 | 4 12 1 2 | 49 151 | (-) 50857 | 0.022811 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | 0.039884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.198720
Printed all double excitations greater than 0.022595
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5476 %
Double Excitation Contribution (+/-): 0.3951 % / 1.0573 %
||T1||/||T2|| : 8.2372
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 | | 0.975593 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 10 14 3 2 | 40 153 | (-) 51140 | 0.044095 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | (+) 51155 | -0.033003 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | (-) 51155 | 0.038981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.198542
Printed all double excitations greater than 0.024103
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.0954 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 46.6401 %
Double Excitation Contribution (+/-): 12.5494 % / 40.8105 %
||T1||/||T2|| : 0.9349
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 46 | | 0.667471 |
+-----------------------------------------------------------------------------+
| 6 5 2 6 | 15 26 1 1 | 99 136 | (-) 26829 | -0.432500 |
| 7 7 2 5 | 15 9 1 2 | 39 104 | (+) 82609 | 0.338137 |
| 7 7 2 5 | 15 9 1 2 | 39 104 | (-) 82609 | 0.410102 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.136587
Printed all double excitations greater than 0.146096
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.105987
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.461824 12.566881
2 0.631517 17.184456
3 1.108451 30.162489
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.108451
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.461836 12.567194
2 0.631530 17.184799
3 1.108285 30.157968
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.108285
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.461835 12.567172
2 0.631529 17.184775
3 1.108291 30.158129
Converged root to diff. -0.000006 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -197.519613781613884
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7283 %
Double Excitation Contribution (+/-): 0.3492 % / 0.9225 %
||T1||/||T2|| : 8.8109
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 | | 0.976402 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 4 13 1 2 | 4 152 | (+) 50958 | -0.028430 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | 0.035178 |
| 5 5 2 5 | 4 12 1 2 | 49 151 | (-) 50857 | 0.022761 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | 0.039749 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.198724
Printed all double excitations greater than 0.022554
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5535 %
Double Excitation Contribution (+/-): 0.3934 % / 1.0531 %
||T1||/||T2|| : 8.2543
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 | | 0.975618 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 10 14 3 2 | 40 153 | (-) 51140 | 0.043948 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | (+) 51155 | -0.032858 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | (-) 51155 | 0.038835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.198548
Printed all double excitations greater than 0.024054
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.1581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 56.3796 %
Double Excitation Contribution (+/-): 11.2430 % / 32.3773 %
||T1||/||T2|| : 1.1369
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 46 | | 0.735106 |
+-----------------------------------------------------------------------------+
| 6 5 2 6 | 15 26 1 1 | 99 136 | (-) 26829 | -0.400850 |
| 7 7 2 5 | 15 9 1 2 | 39 104 | (+) 82609 | 0.318913 |
| 7 7 2 5 | 15 9 1 2 | 39 104 | (-) 82609 | 0.337710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.150173
Printed all double excitations greater than 0.132091
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= 0.631529
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.460899 12.541708
2 0.630611 17.159809
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= 0.630611
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.460896 12.541622
2 0.630608 17.159713
Converged root to diff. 0.000004 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -197.997296791939220
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5416 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7800 %
Double Excitation Contribution (+/-): 0.3348 % / 0.8852 %
||T1||/||T2|| : 8.9981
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 | | 0.976637 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 4 13 1 2 | 4 152 | (+) 50958 | -0.026932 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | 0.033634 |
| 5 5 2 5 | 4 12 1 2 | 49 151 | (-) 50857 | 0.022203 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | 0.038192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.198776
Printed all double excitations greater than 0.022091
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6206 %
Double Excitation Contribution (+/-): 0.3739 % / 1.0055 %
||T1||/||T2|| : 8.4554
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 | | 0.975903 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 10 14 3 2 | 40 153 | (-) 51140 | 0.042257 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | (+) 51155 | -0.031189 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | (-) 51155 | 0.037148 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.198616
Printed all double excitations greater than 0.023490
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.460896
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.460651 12.534957
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.460651
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.460650 12.534936
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -198.167254218944606
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7946 %
Double Excitation Contribution (+/-): 0.3308 % / 0.8747 %
||T1||/||T2|| : 9.0530
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 | | 0.976708 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 4 13 1 2 | 4 152 | (+) 50958 | -0.026516 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | 0.033202 |
| 5 5 2 5 | 4 12 1 2 | 49 151 | (-) 50857 | 0.022045 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | 0.037753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.198791
Printed all double excitations greater than 0.021958
*******************************************************************************
--------------------------
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= 1.148472
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4760499803 12.9539789157
2 0.6342878921 17.2598515311
3 1.1188274961 30.4448448612
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.151854675157779
@@ 7 2 -197.993616763329641
@@ 7 3 -197.509077159302848
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8341 %
Double Excitation Contribution : 4.1659 %
||T1||/||T2|| : 4.7963
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 | | 0.959130 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | -0.043117 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | -0.068973 |
| 1 5 7 5 | 19 22 1 2 | 138 161 | 67006 | -0.047982 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.087725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.195790
Printed all double excitations greater than 0.040821
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4993 %
Double Excitation Contribution : 4.5007 %
||T1||/||T2|| : 4.6064
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 | | 0.956254 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 13 24 3 2 | 43 163 | 67203 | -0.045146 |
| 7 5 1 5 | 10 25 1 2 | 10 164 | 67316 | -0.076368 |
| 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | -0.092811 |
| 3 5 5 5 | 4 24 1 2 | 85 163 | 67245 | -0.044071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.195448
Printed all double excitations greater than 0.042430
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.4448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 60.8867 %
Double Excitation Contribution : 39.1133 %
||T1||/||T2|| : 1.2477
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 54 | | 0.764211 |
+-----------------------------------------------------------------------------+
| 6 5 2 7 | 11 7 1 1 | 95 125 | 24647 | -0.396011 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | -0.407372 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.156060
Printed all double excitations greater than 0.125081
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.118827
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.475985 12.952202
2 0.634223 17.258088
3 1.120007 30.476939
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.120007
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.475988 12.952290
2 0.634227 17.258181
3 1.119965 30.475806
Converged root to diff. 0.000042 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -197.507939365270119
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8464 %
Double Excitation Contribution : 4.1536 %
||T1||/||T2|| : 4.8037
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 | | 0.959187 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | -0.043042 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | -0.068732 |
| 1 5 7 5 | 19 22 1 2 | 138 161 | 67006 | -0.047886 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.087482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.195802
Printed all double excitations greater than 0.040761
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5143 %
Double Excitation Contribution : 4.4857 %
||T1||/||T2|| : 4.6144
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 | | 0.956324 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 13 24 3 2 | 43 163 | 67203 | -0.045046 |
| 7 5 1 5 | 10 25 1 2 | 10 164 | 67316 | -0.076114 |
| 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | -0.092560 |
| 3 5 5 5 | 4 24 1 2 | 85 163 | 67245 | -0.043988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.195463
Printed all double excitations greater than 0.042359
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.4758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 61.6221 %
Double Excitation Contribution : 38.3779 %
||T1||/||T2|| : 1.2671
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 54 | | 0.768844 |
+-----------------------------------------------------------------------------+
| 6 5 2 7 | 11 7 1 1 | 95 125 | 24647 | -0.378240 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | -0.412231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9509
Printed all single excitations greater than 0.156999
Printed all double excitations greater than 0.123900
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= 0.634227
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.475154 12.929604
2 0.633384 17.235267
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= 0.633384
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.475153 12.929559
2 0.633383 17.235217
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -197.994522066200204
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0113 %
Double Excitation Contribution : 3.9887 %
||T1||/||T2|| : 4.9062
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 | | 0.959953 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | -0.042079 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | -0.065494 |
| 1 5 7 5 | 19 22 1 2 | 138 161 | 67006 | -0.046593 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.084216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.195971
Printed all double excitations greater than 0.039943
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7137 %
Double Excitation Contribution : 4.2863 %
||T1||/||T2|| : 4.7255
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 | | 0.957247 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 13 24 3 2 | 43 163 | 67203 | -0.043725 |
| 7 5 1 5 | 10 25 1 2 | 10 164 | 67316 | -0.072663 |
| 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | -0.089154 |
| 3 5 5 5 | 4 24 1 2 | 85 163 | 67245 | -0.042909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.195667
Printed all double excitations greater than 0.041407
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.475153
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.474950 12.924045
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.474950
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.474950 12.924035
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -198.152955103445265
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0537 %
Double Excitation Contribution : 3.9463 %
||T1||/||T2|| : 4.9336
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 | | 0.960163 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | -0.041822 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | -0.064678 |
| 1 5 7 5 | 19 22 1 2 | 138 161 | 67006 | -0.046252 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.083382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.196014
Printed all double excitations greater than 0.039731
*******************************************************************************
--------------------------
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= 1.140313
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4619088811 12.5691800339
2 0.6315995510 17.1866980487
3 1.1059872229 30.0954432549
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.165995774296960
@@ 7 2 -197.996305104422731
@@ 7 3 -197.521917432462971
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7237 %
Double Excitation Contribution (+/-): 0.3505 % / 0.9258 %
||T1||/||T2|| : 8.7950
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 | | 0.976381 |
+-----------------------------------------------------------------------------+
| 2 7 5 6 | 9 7 1 1 | 90 77 | (+) 40094 | 0.028561 |
| 7 5 1 5 | 4 23 3 2 | 34 162 | (-) 67048 | 0.022811 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | 0.035312 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | 0.039884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.198720
Printed all double excitations greater than 0.022595
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5476 %
Double Excitation Contribution (+/-): 0.3951 % / 1.0573 %
||T1||/||T2|| : 8.2372
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 | | 0.975593 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 14 8 3 1 | 44 78 | (+) 40194 | 0.033003 |
| 7 5 1 5 | 10 25 1 2 | 10 164 | (-) 67316 | 0.038981 |
| 7 5 1 5 | 10 25 2 2 | 25 164 | (-) 67331 | 0.044095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.198542
Printed all double excitations greater than 0.024103
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.0954 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 46.6401 %
Double Excitation Contribution (+/-): 12.5494 % / 40.8105 %
||T1||/||T2|| : 0.9349
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 54 | | 0.667471 |
+-----------------------------------------------------------------------------+
| 6 5 2 7 | 11 7 1 1 | 95 125 | (+) 24647 | -0.338137 |
| 6 5 2 7 | 11 7 1 1 | 95 125 | (-) 24647 | -0.432500 |
| 8 5 1 6 | 5 16 3 1 | 21 126 | (-) 84791 | 0.410102 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.136587
Printed all double excitations greater than 0.146096
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.105987
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.461824 12.566881
2 0.631517 17.184456
3 1.108451 30.162489
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.108451
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.461836 12.567194
2 0.631530 17.184799
3 1.108285 30.157968
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.108285
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.461835 12.567172
2 0.631529 17.184775
3 1.108291 30.158129
Converged root to diff. -0.000006 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -197.519613781613970
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7283 %
Double Excitation Contribution (+/-): 0.3492 % / 0.9225 %
||T1||/||T2|| : 8.8109
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 | | 0.976402 |
+-----------------------------------------------------------------------------+
| 2 7 5 6 | 9 7 1 1 | 90 77 | (+) 40094 | 0.028430 |
| 7 5 1 5 | 4 23 3 2 | 34 162 | (-) 67048 | 0.022761 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | 0.035178 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | 0.039749 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.198724
Printed all double excitations greater than 0.022554
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5535 %
Double Excitation Contribution (+/-): 0.3934 % / 1.0531 %
||T1||/||T2|| : 8.2543
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 | | 0.975618 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 14 8 3 1 | 44 78 | (+) 40194 | 0.032858 |
| 7 5 1 5 | 10 25 1 2 | 10 164 | (-) 67316 | 0.038835 |
| 7 5 1 5 | 10 25 2 2 | 25 164 | (-) 67331 | 0.043948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.198548
Printed all double excitations greater than 0.024054
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.1581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 56.3796 %
Double Excitation Contribution (+/-): 11.2430 % / 32.3773 %
||T1||/||T2|| : 1.1369
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 54 | | 0.735106 |
+-----------------------------------------------------------------------------+
| 6 5 2 7 | 11 7 1 1 | 95 125 | (+) 24647 | -0.318913 |
| 6 5 2 7 | 11 7 1 1 | 95 125 | (-) 24647 | -0.400850 |
| 8 5 1 6 | 5 16 3 1 | 21 126 | (-) 84791 | 0.337710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.150173
Printed all double excitations greater than 0.132091
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= 0.631529
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.460899 12.541708
2 0.630611 17.159809
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= 0.630611
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.460896 12.541622
2 0.630608 17.159713
Converged root to diff. 0.000004 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -197.997296791939249
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5416 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7800 %
Double Excitation Contribution (+/-): 0.3348 % / 0.8852 %
||T1||/||T2|| : 8.9981
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 | | 0.976637 |
+-----------------------------------------------------------------------------+
| 2 7 5 6 | 9 7 1 1 | 90 77 | (+) 40094 | 0.026932 |
| 7 5 1 5 | 4 23 3 2 | 34 162 | (-) 67048 | 0.022203 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | 0.033634 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | 0.038192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.198776
Printed all double excitations greater than 0.022091
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6206 %
Double Excitation Contribution (+/-): 0.3739 % / 1.0055 %
||T1||/||T2|| : 8.4554
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 | | 0.975903 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 14 8 3 1 | 44 78 | (+) 40194 | 0.031189 |
| 7 5 1 5 | 10 25 1 2 | 10 164 | (-) 67316 | 0.037148 |
| 7 5 1 5 | 10 25 2 2 | 25 164 | (-) 67331 | 0.042257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.198616
Printed all double excitations greater than 0.023490
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.460896
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.460651 12.534957
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.460651
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.460650 12.534936
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -198.167254218944663
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7946 %
Double Excitation Contribution (+/-): 0.3308 % / 0.8747 %
||T1||/||T2|| : 9.0530
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 | | 0.976708 |
+-----------------------------------------------------------------------------+
| 2 7 5 6 | 9 7 1 1 | 90 77 | (+) 40094 | 0.026516 |
| 7 5 1 5 | 4 23 3 2 | 34 162 | (-) 67048 | 0.022045 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | 0.033202 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | 0.037753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.198791
Printed all double excitations greater than 0.021958
*******************************************************************************
--------------------------
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= 1.371158
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5331236336 14.5070320246
2 0.5378294920 14.6350849470
3 1.0186820053 27.7197474334
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.094781021834677
@@ 8 2 -198.090075163382778
@@ 8 3 -197.609222650131358
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7930 %
Double Excitation Contribution : 4.2070 %
||T1||/||T2|| : 4.7718
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 | | 0.690161 |
| 3 6 | 1 1 | 71 | | 0.690165 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.063065 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | -0.055824 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | -0.055824 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.063065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.195748
Printed all double excitations greater than 0.041022
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9335 %
Double Excitation Contribution : 4.0665 %
||T1||/||T2|| : 4.8571
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 | | -0.690560 |
| 3 6 | 1 1 | 71 | | 0.690548 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.063035 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | -0.053992 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | 0.053992 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | 0.063037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.195891
Printed all double excitations greater than 0.040331
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.7197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0050 %
Double Excitation Contribution : 99.9950 %
||T1||/||T2|| : 0.0071
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 3 1 | 88 | | -0.003458 |
| 3 6 | 3 1 | 73 | | 0.003461 |
| 6 3 | 1 1 | 40 | | 0.003185 |
| 7 2 | 1 1 | 25 | | -0.003177 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 119 112 | 36125 | 0.687435 |
| 3 5 5 6 | 15 10 2 1 | 111 120 | 58601 | -0.687442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.002000
Printed all double excitations greater than 0.199995
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.018682
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.532257 14.483447
2 0.536930 14.610610
3 1.057585 28.778342
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.057585
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.532340 14.485718
2 0.537016 14.612960
3 1.053822 28.675950
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.053822
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.532330 14.485437
2 0.537006 14.612665
3 1.054190 28.685970
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.054190
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.532331 14.485464
2 0.537007 14.612694
3 1.054154 28.684992
Converged root to diff. 0.000036 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -197.573750557294517
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9360 %
Double Excitation Contribution : 4.0640 %
||T1||/||T2|| : 4.8586
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 | | 0.690681 |
| 3 6 | 1 1 | 71 | | 0.690680 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.061054 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | -0.053806 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | -0.053806 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.061054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.195894
Printed all double excitations greater than 0.040319
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0745 %
Double Excitation Contribution : 3.9255 %
||T1||/||T2|| : 4.9472
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 | | -0.691063 |
| 3 6 | 1 1 | 71 | | 0.691063 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.061015 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | -0.051964 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | 0.051964 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | 0.061015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.196035
Printed all double excitations greater than 0.039626
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.6850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0059 %
Double Excitation Contribution : 99.9941 %
||T1||/||T2|| : 0.0077
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 3 1 | 88 | | -0.003669 |
| 3 6 | 3 1 | 73 | | 0.003669 |
| 6 3 | 1 1 | 40 | | 0.003717 |
| 7 2 | 1 1 | 25 | | -0.003717 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 119 112 | 36125 | 0.685511 |
| 3 5 5 6 | 15 10 2 1 | 111 120 | 58601 | -0.685510 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.002000
Printed all double excitations greater than 0.199994
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.537007
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.531441 14.461242
2 0.536082 14.587530
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= 0.536082
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.531439 14.461193
2 0.536080 14.587479
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.091824648809222
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1037 %
Double Excitation Contribution : 3.8963 %
||T1||/||T2|| : 4.9664
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 | | 0.691289 |
| 3 6 | 1 1 | 71 | | 0.691289 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.058715 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | -0.051479 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | -0.051479 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.058715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.196065
Printed all double excitations greater than 0.039478
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2396 %
Double Excitation Contribution : 3.7604 %
||T1||/||T2|| : 5.0590
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 | | -0.691662 |
| 3 6 | 1 1 | 71 | | 0.691662 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.058659 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | -0.049629 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | 0.049629 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | 0.058659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.196204
Printed all double excitations greater than 0.038783
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.531439
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.531430 14.460947
Converged root to diff. 0.000009 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -198.096474614253253
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1037 %
Double Excitation Contribution : 3.8963 %
||T1||/||T2|| : 4.9664
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 | | 0.691289 |
| 3 6 | 1 1 | 71 | | 0.691289 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.058715 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | -0.051479 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | -0.051479 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.058715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.196065
Printed all double excitations greater than 0.039478
*******************************************************************************
--------------------------
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= 1.350052
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5241845581 14.2637874086
2 0.5391322518 14.6705348437
3 1.0465268370 28.4774438483
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.103720097263391
@@ 8 2 -198.088772403608402
@@ 8 3 -197.581377818385164
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6844 %
Double Excitation Contribution (+/-): 0.3434 % / 0.9723 %
||T1||/||T2|| : 8.6608
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 | | 0.699640 |
| 3 6 | 1 1 | 71 | | 0.699640 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.030463 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.027359 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | 0.027359 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.030463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.198680
Printed all double excitations greater than 0.022940
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6014 %
Double Excitation Contribution (+/-): 0.3681 % / 1.0305 %
||T1||/||T2|| : 8.3965
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 | | -0.700135 |
| 3 6 | 1 1 | 71 | | 0.700135 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.030672 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.028344 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | -0.028344 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | -0.030672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.198596
Printed all double excitations greater than 0.023652
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.4774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0068 %
Double Excitation Contribution (+/-): 0.0466 % / 99.9466 %
||T1||/||T2|| : 0.0082
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 3 1 | 88 | | -0.002607 |
| 3 6 | 3 1 | 73 | | -0.002607 |
| 6 3 | 1 1 | 40 | | 0.004935 |
| 7 2 | 1 1 | 25 | | 0.004935 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 119 112 | (-) 36125 | 0.682794 |
| 3 5 5 6 | 15 10 2 1 | 111 120 | (-) 58601 | 0.682794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.001649
Printed all double excitations greater than 0.199993
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.046527
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.523349 14.241057
2 0.538348 14.649192
3 1.075318 29.260882
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.075318
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.523421 14.243023
2 0.538416 14.651035
3 1.072875 29.194425
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.072875
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.523410 14.242706
2 0.538404 14.650715
3 1.073085 29.200116
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.073085
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.523411 14.242733
2 0.538405 14.650742
3 1.073067 29.199629
Converged root to diff. 0.000018 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -197.554838003225171
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7268 %
Double Excitation Contribution (+/-): 0.3318 % / 0.9414 %
||T1||/||T2|| : 8.8058
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 | | 0.699792 |
| 3 6 | 1 1 | 71 | | 0.699792 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.029579 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.026468 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | 0.026468 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.029579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.198723
Printed all double excitations greater than 0.022567
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6470 %
Double Excitation Contribution (+/-): 0.3555 % / 0.9975 %
||T1||/||T2|| : 8.5386
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 | | -0.700298 |
| 3 6 | 1 1 | 71 | | 0.700298 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.029760 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.027429 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | -0.027429 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | -0.029760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.198642
Printed all double excitations greater than 0.023264
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.1996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0084 %
Double Excitation Contribution (+/-): 0.0504 % / 99.9412 %
||T1||/||T2|| : 0.0091
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 3 1 | 88 | | -0.002741 |
| 3 6 | 3 1 | 73 | | -0.002741 |
| 6 3 | 1 1 | 40 | | 0.005476 |
| 7 2 | 1 1 | 25 | | 0.005476 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 119 112 | (-) 36125 | 0.681072 |
| 3 5 5 6 | 15 10 2 1 | 111 120 | (-) 58601 | 0.681072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.001829
Printed all double excitations greater than 0.199992
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.538405
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.522371 14.214425
2 0.537434 14.624325
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= 0.537434
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.522373 14.214489
2 0.537431 14.624235
Converged root to diff. 0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.090473878275759
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7855 %
Double Excitation Contribution (+/-): 0.3160 % / 0.8986 %
||T1||/||T2|| : 9.0187
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 | | 0.700004 |
| 3 6 | 1 1 | 71 | | 0.700004 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.028355 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.025242 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | 0.025242 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.028355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.198782
Printed all double excitations greater than 0.022041
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7099 %
Double Excitation Contribution (+/-): 0.3383 % / 0.9518 %
||T1||/||T2|| : 8.7472
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 | | -0.700526 |
| 3 6 | 1 1 | 71 | | 0.700526 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.028502 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.026173 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | -0.026173 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | -0.028502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.198706
Printed all double excitations greater than 0.022717
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.522373
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.522352 14.213908
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 -198.105553148146583
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7867 %
Double Excitation Contribution (+/-): 0.3156 % / 0.8976 %
||T1||/||T2|| : 9.0234
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 | | 0.700009 |
| 3 6 | 1 1 | 71 | | 0.700009 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.028331 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.025219 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | 0.025219 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.028331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.198783
Printed all double excitations greater than 0.022030
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -198.0059834266
Total MP2 energy: -198.6108692415
Total CC2 energy: -198.6130359936
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.7382088 | 20.08768 | 162018.100 | 97.37 |
| ^1Ag | 2 | 0.8100964 | 22.04384 | 177795.608 | 96.48 |
| ^1Ag | 3 | 1.0727488 | 29.19098 | 235441.146 | 96.48 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.7026337 | 19.11964 | 154210.269 | 99.13 |
| ^3Ag | 2 | 0.7234475 | 19.68601 | 158778.380 | 99.01 |
| ^3Ag | 3 | 1.0141501 | 27.59643 | 222580.227 | 98.87 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4704724 | 12.80220 | 103256.750 | 96.32 |
| ^1B3u | 2 | 1.0029926 | 27.29282 | 220131.423 | 97.17 |
| ^1B3u | 3 | 1.0979558 | 29.87690 | 240973.437 | 96.40 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4564238 | 12.41992 | 100173.451 | 98.75 |
| ^3B3u | 2 | 0.9634628 | 26.21716 | 211455.631 | 99.19 |
| ^3B3u | 3 | 1.0820365 | 29.44371 | 237479.556 | 98.83 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4704724 | 12.80220 | 103256.750 | 96.32 |
| ^1B2u | 2 | 1.0029926 | 27.29282 | 220131.423 | 97.17 |
| ^1B2u | 3 | 1.0979558 | 29.87690 | 240973.437 | 96.40 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4564238 | 12.41992 | 100173.451 | 98.75 |
| ^3B2u | 2 | 0.9634628 | 26.21716 | 211455.631 | 99.19 |
| ^3B2u | 3 | 1.0820365 | 29.44371 | 237479.556 | 98.83 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.7374777 | 20.06779 | 161857.650 | 96.99 |
| ^1B1g | 2 | 0.7382085 | 20.08767 | 162018.030 | 96.77 |
| ^1B1g | 3 | 1.1863634 | 32.28259 | 260376.668 | 94.94 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.7234482 | 19.68603 | 158778.515 | 99.01 |
| ^3B1g | 2 | 0.7377854 | 20.07616 | 161925.186 | 98.92 |
| ^3B1g | 3 | 1.1786608 | 32.07299 | 258686.137 | 98.32 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5246454 | 14.27633 | 115146.347 | 96.87 |
| ^1B1u | 2 | 0.5465635 | 14.87275 | 119956.820 | 96.56 |
| ^1B1u | 3 | 1.0264826 | 27.93201 | 225286.892 | 96.02 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.4966137 | 13.51355 | 108994.105 | 99.04 |
| ^3B1u | 2 | 0.5152407 | 14.02041 | 113082.264 | 98.95 |
| ^3B1u | 3 | 1.0055750 | 27.36309 | 220698.208 | 98.68 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.4692843 | 12.76987 | 102995.988 | 96.87 |
| ^1B2g | 2 | 0.6252491 | 17.01389 | 137226.314 | 96.55 |
| ^1B2g | 3 | 1.1352128 | 30.89071 | 249150.409 | 94.32 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.4546748 | 12.37233 | 99789.579 | 98.97 |
| ^3B2g | 2 | 0.6224910 | 16.93884 | 136620.988 | 98.82 |
| ^3B2g | 3 | 1.1279137 | 30.69209 | 247548.447 | 97.97 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.4692843 | 12.76987 | 102995.988 | 96.87 |
| ^1B3g | 2 | 0.6252491 | 17.01389 | 137226.314 | 96.55 |
| ^1B3g | 3 | 1.1352128 | 30.89071 | 249150.409 | 94.32 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.4546748 | 12.37233 | 99789.579 | 98.97 |
| ^3B3g | 2 | 0.6224910 | 16.93884 | 136620.988 | 98.82 |
| ^3B3g | 3 | 1.1279137 | 30.69209 | 247548.447 | 97.97 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.5246450 | 14.27632 | 115146.271 | 96.87 |
| ^1Au | 2 | 0.5288855 | 14.39171 | 116076.942 | 96.96 |
| ^1Au | 3 | 1.4010142 | 38.12354 | 307487.068 | 94.86 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.5152402 | 14.02040 | 113082.153 | 98.95 |
| ^3Au | 2 | 0.5301718 | 14.42671 | 116359.267 | 98.89 |
| ^3Au | 3 | 1.3934644 | 37.91809 | 305830.075 | 98.29 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -197.8748272046
2 ^1Ag -197.8029395890
3 ^1Ag -197.5402871880
1 ^3Ag -197.9104023001
2 ^3Ag -197.8895884562
3 ^3Ag -197.5988858512
1 ^1B3u -198.1425636183
2 ^1B3u -197.6100434214
3 ^1B3u -197.5150802186
1 ^3B3u -198.1566121614
2 ^3B3u -197.6495732378
3 ^3B3u -197.5309995116
1 ^1B2u -198.1425636183
2 ^1B2u -197.6100434214
3 ^1B2u -197.5150802186
1 ^3B2u -198.1566121614
2 ^3B2u -197.6495732378
3 ^3B2u -197.5309995116
1 ^1B1g -197.8755582709
2 ^1B1g -197.8748275241
3 ^1B1g -197.4266725920
1 ^3B1g -197.8895878413
2 ^3B1g -197.8752505527
3 ^3B1g -197.4343752176
1 ^1B1u -198.0883906287
2 ^1B1u -198.0664725000
3 ^1B1u -197.5865533747
1 ^3B1u -198.1164223056
2 ^3B1u -198.0977952837
3 ^3B1u -197.6074609585
1 ^1B2g -198.1437517389
2 ^1B2g -197.9877868949
3 ^1B2g -197.4778231922
1 ^3B2g -198.1583612143
2 ^3B2g -197.9905449653
3 ^3B2g -197.4851222667
1 ^1B3g -198.1437517389
2 ^1B3g -197.9877868949
3 ^1B3g -197.4778231922
1 ^3B3g -198.1583612143
2 ^3B3g -197.9905449653
3 ^3B3g -197.4851222667
1 ^1Au -198.0883909747
2 ^1Au -198.0841505248
3 ^1Au -197.2120218129
1 ^3Au -198.0977957901
2 ^3Au -198.0828641583
3 ^3Au -197.2195716264
Total SCF energy: -198.0059834266
Total RSTAR energy: -198.6130359936
Total CCSD energy: -198.6151750016
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.7426456 | 20.20842 | 162991.876 | 97.37 |
| ^1Ag | 2 | 0.8243034 | 22.43044 | 180913.677 | 96.93 |
| ^1Ag | 3 | 1.0805239 | 29.40255 | 237147.593 | 96.37 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.7058585 | 19.20739 | 154918.037 | 99.22 |
| ^3Ag | 2 | 0.7277192 | 19.80225 | 159715.902 | 99.11 |
| ^3Ag | 3 | 1.0182568 | 27.70818 | 223481.526 | 98.95 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4811053 | 13.09154 | 105590.404 | 96.69 |
| ^1B3u | 2 | 1.0061205 | 27.37793 | 220817.931 | 97.04 |
| ^1B3u | 3 | 1.1030892 | 30.01658 | 242100.099 | 96.21 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4660820 | 12.68274 | 102293.181 | 98.96 |
| ^3B3u | 2 | 0.9642767 | 26.23930 | 211634.276 | 99.19 |
| ^3B3u | 3 | 1.0856077 | 29.54089 | 238263.358 | 98.87 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4811053 | 13.09154 | 105590.404 | 96.69 |
| ^1B2u | 2 | 1.0061205 | 27.37793 | 220817.931 | 97.04 |
| ^1B2u | 3 | 1.1030892 | 30.01658 | 242100.099 | 96.21 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4660820 | 12.68274 | 102293.181 | 98.96 |
| ^3B2u | 2 | 0.9642767 | 26.23930 | 211634.276 | 99.19 |
| ^3B2u | 3 | 1.0856077 | 29.54089 | 238263.358 | 98.87 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.7422580 | 20.19787 | 162906.802 | 97.06 |
| ^1B1g | 2 | 0.7426452 | 20.20840 | 162991.778 | 96.79 |
| ^1B1g | 3 | 1.1917841 | 32.43010 | 261566.376 | 93.09 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.7277220 | 19.80232 | 159716.514 | 99.11 |
| ^3B1g | 2 | 0.7422100 | 20.19656 | 162896.272 | 99.02 |
| ^3B1g | 3 | 1.1856802 | 32.26400 | 260226.720 | 98.31 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5300715 | 14.42398 | 116337.239 | 96.95 |
| ^1B1u | 2 | 0.5546161 | 15.09187 | 121724.153 | 96.76 |
| ^1B1u | 3 | 1.0378952 | 28.24257 | 227791.665 | 96.24 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.5006637 | 13.62375 | 109882.987 | 99.14 |
| ^3B1u | 2 | 0.5204264 | 14.16152 | 114220.396 | 99.06 |
| ^3B1u | 3 | 1.0142478 | 27.59909 | 222601.664 | 98.86 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.4743443 | 12.90757 | 104106.549 | 96.90 |
| ^1B2g | 2 | 0.6324114 | 17.20879 | 138798.263 | 96.74 |
| ^1B2g | 3 | 1.1484720 | 31.25151 | 252060.463 | 93.83 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.4592818 | 12.49769 | 100800.693 | 99.06 |
| ^3B2g | 2 | 0.6290116 | 17.11628 | 138052.079 | 98.97 |
| ^3B2g | 3 | 1.1403129 | 31.02949 | 250269.753 | 97.99 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.4743443 | 12.90757 | 104106.549 | 96.90 |
| ^1B3g | 2 | 0.6324114 | 17.20879 | 138798.263 | 96.74 |
| ^1B3g | 3 | 1.1484720 | 31.25151 | 252060.463 | 93.83 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.4592818 | 12.49769 | 100800.693 | 99.06 |
| ^3B3g | 2 | 0.6290116 | 17.11628 | 138052.079 | 98.97 |
| ^3B3g | 3 | 1.1403129 | 31.02949 | 250269.753 | 97.99 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.5300715 | 14.42398 | 116337.256 | 96.95 |
| ^1Au | 2 | 0.5345926 | 14.54700 | 117329.506 | 97.07 |
| ^1Au | 3 | 1.3711575 | 37.31109 | 300934.288 | 0.42 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.5204252 | 14.16149 | 114220.119 | 99.06 |
| ^3Au | 2 | 0.5358209 | 14.58043 | 117599.093 | 99.01 |
| ^3Au | 3 | 1.3500521 | 36.73679 | 296302.175 | 0.36 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -197.8725293664
2 ^1Ag -197.7908716315
3 ^1Ag -197.5346510556
1 ^3Ag -197.9093164805
2 ^3Ag -197.8874558023
3 ^3Ag -197.5969182353
1 ^1B3u -198.1340697182
2 ^1B3u -197.6090544689
3 ^1B3u -197.5120857753
1 ^3B3u -198.1490929690
2 ^3B3u -197.6508982783
3 ^3B3u -197.5295672533
1 ^1B2u -198.1340697182
2 ^1B2u -197.6090544689
3 ^1B2u -197.5120857753
1 ^3B2u -198.1490929690
2 ^3B2u -197.6508982783
3 ^3B2u -197.5295672533
1 ^1B1g -197.8729169889
2 ^1B1g -197.8725298126
3 ^1B1g -197.4233908900
1 ^3B1g -197.8874530109
2 ^3B1g -197.8729649692
3 ^3B1g -197.4294948131
1 ^1B1u -198.0851035343
2 ^1B1u -198.0605589484
3 ^1B1u -197.5772797982
1 ^3B1u -198.1145112711
2 ^3B1u -198.0947485820
3 ^3B1u -197.6009271837
1 ^1B2g -198.1408306585
2 ^1B2g -197.9827635774
3 ^1B2g -197.4667030175
1 ^3B2g -198.1558932476
2 ^3B2g -197.9861634400
3 ^3B2g -197.4748620950
1 ^1B3g -198.1408306585
2 ^1B3g -197.9827635774
3 ^1B3g -197.4667030175
1 ^3B3g -198.1558932476
2 ^3B3g -197.9861634400
3 ^3B3g -197.4748620950
1 ^1Au -198.0851034574
2 ^1Au -198.0805824327
3 ^1Au -197.2440174858
1 ^3Au -198.0947498418
2 ^3Au -198.0793541043
3 ^3Au -197.2651229439
Total SCF energy: -198.0059834266
Total RSTAR energy: -198.6151750016
Total CC3 energy: -198.6279046554
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.7437950 | 20.23969 | 163244.131 | 96.72 |
| ^1Ag | 2 | 0.8241134 | 22.42527 | 180871.976 | 95.81 |
| ^1Ag | 3 | 1.0714142 | 29.15466 | 235148.224 | 78.32 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.7087253 | 19.28540 | 155547.218 | 99.02 |
| ^3Ag | 2 | 0.7297274 | 19.85689 | 160156.651 | 98.86 |
| ^3Ag | 3 | 1.0188250 | 27.72364 | 223606.233 | 98.58 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4820254 | 13.11658 | 105792.340 | 95.61 |
| ^1B3u | 2 | 1.0060726 | 27.37663 | 220807.412 | 95.95 |
| ^1B3u | 3 | 1.0820421 | 29.44386 | 237480.789 | 18.01 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4677296 | 12.72757 | 102654.782 | 98.60 |
| ^3B3u | 2 | 0.9649774 | 26.25837 | 211788.056 | 98.95 |
| ^3B3u | 3 | 1.0673804 | 29.04490 | 234262.908 | 15.91 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4820254 | 13.11658 | 105792.340 | 95.61 |
| ^1B2u | 2 | 1.0060726 | 27.37663 | 220807.412 | 95.95 |
| ^1B2u | 3 | 1.0820421 | 29.44386 | 237480.789 | 18.01 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4677296 | 12.72757 | 102654.782 | 98.60 |
| ^3B2u | 2 | 0.9649774 | 26.25837 | 211788.056 | 98.95 |
| ^3B2u | 3 | 1.0673804 | 29.04490 | 234262.908 | 15.91 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.7437900 | 20.23955 | 163243.030 | 96.23 |
| ^1B1g | 2 | 0.7437960 | 20.23972 | 163244.358 | 95.90 |
| ^1B1g | 3 | 1.0584946 | 28.80310 | 232312.699 | 0.65 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.7297315 | 19.85700 | 160157.551 | 98.86 |
| ^3B1g | 2 | 0.7438406 | 20.24093 | 163254.146 | 98.74 |
| ^3B1g | 3 | 1.0132653 | 27.57235 | 222386.021 | 0.31 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5314366 | 14.46112 | 116636.844 | 96.10 |
| ^1B1u | 2 | 0.5555619 | 15.11761 | 121931.735 | 95.78 |
| ^1B1u | 3 | 1.0373262 | 28.22708 | 227666.789 | 93.79 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.5031779 | 13.69217 | 110434.779 | 98.89 |
| ^3B1u | 2 | 0.5223444 | 14.21372 | 114641.354 | 98.79 |
| ^3B1u | 3 | 1.0148844 | 27.61641 | 222741.383 | 98.30 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.4749496 | 12.92403 | 104239.377 | 96.05 |
| ^1B2g | 2 | 0.6333826 | 17.23522 | 139011.409 | 95.71 |
| ^1B2g | 3 | 1.1199653 | 30.47581 | 245803.967 | 61.62 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.4606504 | 12.53494 | 101101.084 | 98.79 |
| ^3B2g | 2 | 0.6306079 | 17.15971 | 138402.427 | 98.62 |
| ^3B2g | 3 | 1.1082909 | 30.15813 | 243241.729 | 56.38 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.4749496 | 12.92403 | 104239.377 | 96.05 |
| ^1B3g | 2 | 0.6333826 | 17.23522 | 139011.409 | 95.71 |
| ^1B3g | 3 | 1.1199653 | 30.47581 | 245803.967 | 61.62 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.4606504 | 12.53494 | 101101.084 | 98.79 |
| ^3B3g | 2 | 0.6306079 | 17.15971 | 138402.427 | 98.62 |
| ^3B3g | 3 | 1.1082909 | 30.15813 | 243241.729 | 56.38 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.5314300 | 14.46095 | 116635.411 | 96.10 |
| ^1Au | 2 | 0.5360800 | 14.58748 | 117655.961 | 96.24 |
| ^1Au | 3 | 1.0541541 | 28.68499 | 231360.080 | 0.01 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.5223515 | 14.21391 | 114642.903 | 98.79 |
| ^3Au | 2 | 0.5374308 | 14.62424 | 117952.421 | 98.71 |
| ^3Au | 3 | 1.0730667 | 29.19963 | 235510.906 | 0.01 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -197.8841096595
2 ^1Ag -197.8037912879
3 ^1Ag -197.5564905015
1 ^3Ag -197.9191793753
2 ^3Ag -197.8981772537
3 ^3Ag -197.6090796851
1 ^1B3u -198.1458792839
2 ^1B3u -197.6218320490
3 ^1B3u -197.5458625540
1 ^3B3u -198.1601750482
2 ^3B3u -197.6629272591
3 ^3B3u -197.5605243001
1 ^1B2u -198.1458792839
2 ^1B2u -197.6218320490
3 ^1B2u -197.5458625540
1 ^3B2u -198.1601750482
2 ^3B2u -197.6629272591
3 ^3B2u -197.5605243001
1 ^1B1g -197.8841146756
2 ^1B1g -197.8841086270
3 ^1B1g -197.5694101035
1 ^3B1g -197.8981731535
2 ^3B1g -197.8840640292
3 ^3B1g -197.6146393789
1 ^1B1u -198.0964680876
2 ^1B1u -198.0723427867
3 ^1B1u -197.5905784310
1 ^3B1u -198.1247267724
2 ^3B1u -198.1055602074
3 ^3B1u -197.6130202303
1 ^1B2g -198.1529551034
2 ^1B2g -197.9945220662
3 ^1B2g -197.5079393653
1 ^3B2g -198.1672542189
2 ^3B2g -197.9972967919
3 ^3B2g -197.5196137816
1 ^1B3g -198.1529551034
2 ^1B3g -197.9945220662
3 ^1B3g -197.5079393653
1 ^3B3g -198.1672542189
2 ^3B3g -197.9972967919
3 ^3B3g -197.5196137816
1 ^1Au -198.0964746143
2 ^1Au -198.0918246488
3 ^1Au -197.5737505573
1 ^3Au -198.1055531481
2 ^3Au -198.0904738783
3 ^3Au -197.5548380032
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 244526.332 62291.941
Date and time (Linux) : Thu Jan 23 13:18:46 2020
Host name : nazare073.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 67 hours 55 minutes 29 seconds
Total wall time used in DALTON: 17 hours 18 minutes 13 seconds
Date and time (Linux) : Thu Jan 23 13:18:46 2020
Host name : nazare073.cluster
Reference in New Issue View Git Blame Copy Permalink