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Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Jan 22 12:20:39 2020
Host name : nazare053.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/BF/QZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=5.0 Atoms=1
B 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 1.900
*******************************************************************
*********** 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: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 5.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 5 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
Atomic type no. 2
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 1
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: C(oo,v)
Symmetry Independent Centres
----------------------------
9 : 0.00000000 0.00000000 0.69707688 Isotope 1
5 : 0.00000000 0.00000000 -1.20292312 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
B 11.009305
F 18.998403
Total mass: 30.007708 amu
Natural abundance: 80.100 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVQZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
B 1 5.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
F 1 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
----------------------------------------------------------------------
total: 2 14.0000 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
B : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.2029231190
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.6970768810
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 B z 3
2 F z 6
Symmetry B1 ( 2)
3 B x 1
4 F x 4
Symmetry B2 ( 3)
5 B y 2
6 F y 5
Interatomic separations (in Angstrom):
--------------------------------------
B F
------ ------
B : 0.000000
F : 1.005437 0.000000
Max interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr)
between atoms 2 and 1, "F " and "B ".
Min YX interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F B 1.005437
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 7.046179 0.000000 1.000000 0.000000
IC 7.046179 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 71723.84 MHz ( 2.392450 cm-1)
@ Nuclear repulsion energy : 23.684210526316 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 60 32 32 16
Symmetry A1 ( 1)
1 B s 1
2 B s 2
3 B s 3
4 B s 4
5 B s 5
6 B pz 8
7 B pz 11
8 B pz 14
9 B pz 17
10 B dxx 18
11 B dyy 21
12 B dzz 23
13 B dxx 24
14 B dyy 27
15 B dzz 29
16 B dxx 30
17 B dyy 33
18 B dzz 35
19 B fxxz 38
20 B fyyz 43
21 B fzzz 45
22 B fxxz 48
23 B fyyz 53
24 B fzzz 55
25 B g500 56
26 B g500 59
27 B g500 61
28 B g500 66
29 B g500 68
30 B g500 70
31 F s 71
32 F s 72
33 F s 73
34 F s 74
35 F s 75
36 F pz 78
37 F pz 81
38 F pz 84
39 F pz 87
40 F dxx 88
41 F dyy 91
42 F dzz 93
43 F dxx 94
44 F dyy 97
45 F dzz 99
46 F dxx 100
47 F dyy 103
48 F dzz 105
49 F fxxz 108
50 F fyyz 113
51 F fzzz 115
52 F fxxz 118
53 F fyyz 123
54 F fzzz 125
55 F g500 126
56 F g500 129
57 F g500 131
58 F g500 136
59 F g500 138
60 F g500 140
Symmetry B1 ( 2)
61 B px 6
62 B px 9
63 B px 12
64 B px 15
65 B dxz 20
66 B dxz 26
67 B dxz 32
68 B fxxx 36
69 B fxyy 39
70 B fxzz 41
71 B fxxx 46
72 B fxyy 49
73 B fxzz 51
74 B g500 58
75 B g500 63
76 B g500 65
77 F px 76
78 F px 79
79 F px 82
80 F px 85
81 F dxz 90
82 F dxz 96
83 F dxz 102
84 F fxxx 106
85 F fxyy 109
86 F fxzz 111
87 F fxxx 116
88 F fxyy 119
89 F fxzz 121
90 F g500 128
91 F g500 133
92 F g500 135
Symmetry B2 ( 3)
93 B py 7
94 B py 10
95 B py 13
96 B py 16
97 B dyz 22
98 B dyz 28
99 B dyz 34
100 B fxxy 37
101 B fyyy 42
102 B fyzz 44
103 B fxxy 47
104 B fyyy 52
105 B fyzz 54
106 B g500 60
107 B g500 67
108 B g500 69
109 F py 77
110 F py 80
111 F py 83
112 F py 86
113 F dyz 92
114 F dyz 98
115 F dyz 104
116 F fxxy 107
117 F fyyy 112
118 F fyzz 114
119 F fxxy 117
120 F fyyy 122
121 F fyzz 124
122 F g500 130
123 F g500 137
124 F g500 139
Symmetry A2 ( 4)
125 B dxy 19
126 B dxy 25
127 B dxy 31
128 B fxyz 40
129 B fxyz 50
130 B g500 57
131 B g500 62
132 B g500 64
133 F dxy 89
134 F dxy 95
135 F dxy 101
136 F fxyz 110
137 F fxyz 120
138 F g500 127
139 F g500 132
140 F g500 134
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (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
--------------------------------------
au Debye C m (/(10**-30)
z 0.25907633 0.65850632 2.19654064
Time used in DERHAM is 0.12 seconds
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% )
HERMIT - Megabytes written: 133.668
Time used in TWOINT is 4.31 seconds
Total CPU time used in HERMIT: 4.64 seconds
Total wall time used in HERMIT: 1.17 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-26.386959 -7.730130 -1.783515 -0.784884 -0.366234
-0.133378
Huckel EWMO eigenvalues for symmetry : 2
-0.797607 -0.242293
Huckel EWMO eigenvalues for symmetry : 3
-0.797607 -0.242293
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 12:20:40 2020
Host name : nazare053.cluster
Title lines from ".mol" input file:
CO/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 EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ 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 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 140 | 60 32 32 16
@ Number of basis functions 140 | 60 32 32 16
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 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 1.17 seconds
WALL time used in FORMSUP is 0.59 seconds
@ 1 -123.719059070 2.88D+00 -1.24D+02 5 1 1 0
Virial theorem: -V/T = 1.995315
@ MULPOP B 0.01; F -0.01;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -124.033476547 7.07D-01 -3.14D-01 5 1 1 0
Virial theorem: -V/T = 1.983761
@ MULPOP B -0.14; F 0.14;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -124.053430657 2.01D-01 -2.00D-02 5 1 1 0
Virial theorem: -V/T = 1.992184
@ MULPOP B -0.21; F 0.21;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -124.055801900 7.62D-02 -2.37D-03 5 1 1 0
Virial theorem: -V/T = 1.989536
@ MULPOP B -0.18; F 0.18;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -124.056137893 1.34D-02 -3.36D-04 5 1 1 0
Virial theorem: -V/T = 1.990359
@ MULPOP B -0.18; F 0.18;
-----------------------------------------------------------------------------
@ 6 -124.056161271 2.08D-03 -2.34D-05 5 1 1 0
Virial theorem: -V/T = 1.990279
@ MULPOP B -0.17; F 0.17;
-----------------------------------------------------------------------------
@ 7 -124.056161945 2.42D-04 -6.75D-07 5 1 1 0
Virial theorem: -V/T = 1.990292
@ MULPOP B -0.17; F 0.17;
-----------------------------------------------------------------------------
@ 8 -124.056161955 4.38D-05 -9.16D-09 5 1 1 0
Virial theorem: -V/T = 1.990291
@ MULPOP B -0.17; F 0.17;
-----------------------------------------------------------------------------
@ 9 -124.056161955 7.12D-06 -2.72D-10 5 1 1 0
Virial theorem: -V/T = 1.990291
@ MULPOP B -0.17; F 0.17;
-----------------------------------------------------------------------------
@ 10 -124.056161955 8.40D-07 -3.75D-12 5 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -124.056161954925 8.40D-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 : 14
Orbital occupations : 5 1 1 0
Sym Hartree-Fock orbital energies
1 A1 -26.43085290 -7.64646095 -1.85107117 -0.95846792 -0.37454818
0.10999066 0.16315241 0.35299375 0.37546576 0.46806278
0.56063707 0.63369017 0.93946049 1.05498105 1.19917314
1.20517997 1.26250291 1.41557800 1.46861801 2.00685088
2.05008916 2.25789265 2.41719822 2.47917465 2.78384887
2 B1 -0.86173796 0.10244532 0.26288087 0.44876888 0.64042168
0.76684328 1.22362463 1.22794470 1.49233079 1.52458607
2.08335174 2.53700469 2.95735526 3.34064364 3.81433662
3.94930000 4.08851083 4.68604369 4.89226958 5.07798471
5.43277920
3 B2 -0.86173796 0.10244532 0.26288087 0.44876888 0.64042168
0.76684328 1.22362463 1.22794470 1.49233079 1.52458607
2.08335174 2.53700469 2.95735526 3.34064364 3.81433662
3.94930000 4.08851083 4.68604369 4.89226958 5.07798471
5.43277920
4 A2 0.37546576 1.05498105 1.19917314 2.00685088 2.41719822
3.40881967 3.80443143 3.82545279 5.06676796 5.51888957
6.14769601 11.81316754 12.36154642 14.92420756 15.88092213
31.47324627
E(LUMO) : 0.10244532 au (symmetry 2)
- E(HOMO) : -0.37454818 au (symmetry 1)
------------------------------------------
gap : 0.47699350 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 2.448 0.910
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -124.056161954925
@ Nuclear repulsion: 23.684210526316
@ Electronic energy: -147.740372481241
@ Final gradient norm: 0.000000839725
Date and time (Linux) : Wed Jan 22 12:20:41 2020
Host name : nazare053.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 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :s -0.0000 1.0018 -0.0267 0.0098 -0.0047 -0.0994 -0.1178
2 B :s 0.0001 0.0210 0.3977 -0.4876 0.6861 -0.5964 -0.7924
3 B :s -0.0019 -0.0091 0.0218 -0.1031 -0.1354 -3.5135 -3.8297
4 B :s 0.0007 -0.0026 -0.2260 0.3002 0.1510 2.7676 5.4013
5 B :s -0.0000 -0.0065 -0.1109 0.1631 0.3236 6.4819 5.7092
6 B :pz 0.0005 0.0388 0.4320 -0.5226 -0.6197 0.2375 0.1146
7 B :pz -0.0018 -0.0257 -0.0435 -0.0224 -0.0022 0.1250 -0.5875
8 B :pz 0.0003 -0.0175 -0.2027 0.2693 0.0839 -2.1901 3.1585
9 B :pz -0.0001 -0.0100 -0.1088 0.1386 0.0950 1.0007 -1.5303
10 B :dxx 0.0000 -0.0013 -0.0099 0.0115 0.0094 0.1386 0.1622
11 B :dyy 0.0000 -0.0013 -0.0099 0.0115 0.0094 0.1386 0.1622
12 B :dzz -0.0000 0.0006 0.0204 -0.0228 -0.0071 0.1240 0.1721
13 B :dxx -0.0001 -0.0020 0.0026 -0.0125 -0.0240 -1.0997 -1.3367
14 B :dyy -0.0001 -0.0020 0.0026 -0.0125 -0.0240 -1.0997 -1.3367
15 B :dzz -0.0002 -0.0065 0.0039 -0.0328 -0.0408 -1.2433 -1.3076
16 B :dxx -0.0000 -0.0003 -0.0010 -0.0046 -0.0211 -1.2025 -1.2174
17 B :dyy -0.0000 -0.0003 -0.0010 -0.0046 -0.0211 -1.2025 -1.2174
18 B :dzz 0.0001 -0.0003 0.0028 -0.0064 -0.0425 -1.3149 -1.2164
19 B :fxxz 0.0000 0.0002 -0.0028 0.0053 0.0025 0.0162 -0.0216
20 B :fyyz 0.0000 0.0002 -0.0028 0.0053 0.0025 0.0162 -0.0216
21 B :fzzz 0.0001 0.0010 0.0074 -0.0071 -0.0020 0.0035 -0.0195
22 B :fxxz -0.0000 -0.0002 -0.0008 -0.0047 0.0020 0.1599 -0.2919
23 B :fyyz -0.0000 -0.0002 -0.0008 -0.0047 0.0020 0.1599 -0.2919
24 B :fzzz -0.0000 -0.0007 0.0032 -0.0095 -0.0006 0.1450 -0.3084
25 B :g500 0.0000 -0.0000 -0.0008 0.0011 0.0016 0.0445 0.0556
26 B :g500 0.0000 -0.0000 -0.0016 0.0021 0.0031 0.0890 0.1113
27 B :g500 -0.0000 0.0000 -0.0004 0.0016 0.0025 0.0952 0.1093
28 B :g500 0.0000 -0.0000 -0.0008 0.0011 0.0016 0.0445 0.0556
29 B :g500 -0.0000 0.0000 -0.0004 0.0016 0.0025 0.0952 0.1093
30 B :g500 -0.0000 0.0002 0.0027 -0.0021 -0.0001 0.0485 0.0522
31 F :s 1.0018 -0.0010 -0.0104 0.0001 -0.0000 0.0052 0.0007
32 F :s 0.0084 0.0081 0.9071 0.2568 -0.1209 -0.0984 0.0906
33 F :s 0.0004 0.0026 0.0152 -0.0071 -0.0132 -0.1244 0.0296
34 F :s -0.0019 -0.0013 -0.0877 0.1333 0.0293 -0.0063 0.1652
35 F :s -0.0043 -0.0009 -0.0782 0.1268 0.0381 1.5469 -0.5941
36 F :pz -0.0053 -0.0080 -0.1903 0.9350 0.1197 -0.0988 -0.0096
37 F :pz 0.0033 0.0042 0.0020 0.0075 0.0048 -0.0103 0.0622
38 F :pz -0.0009 -0.0197 0.0444 -0.1428 -0.0381 -0.0290 -0.2943
39 F :pz 0.0013 0.0010 0.0319 -0.0821 -0.0208 -0.4805 0.3249
45 F :dzz 0.0006 0.0004 0.0029 -0.0074 -0.0029 -0.0140 0.0069
46 F :dxx 0.0004 0.0018 0.0047 0.0072 -0.0034 -0.1055 0.0555
47 F :dyy 0.0004 0.0018 0.0047 0.0072 -0.0034 -0.1055 0.0555
48 F :dzz 0.0009 0.0039 0.0086 0.0106 -0.0006 -0.0487 0.0191
52 F :fxxz 0.0002 0.0023 0.0008 0.0052 0.0002 -0.0066 0.0331
53 F :fyyz 0.0002 0.0023 0.0008 0.0052 0.0002 -0.0066 0.0331
54 F :fzzz 0.0002 0.0017 -0.0015 0.0068 0.0013 -0.0142 0.0357
Orbital 8 9 10 11 12 13 14
1 B :s -0.1567 -0.0000 0.1190 -0.2899 0.0378 -0.2975 -0.0000
2 B :s -0.5218 -0.0000 0.3322 -0.7967 0.1854 -1.5452 -0.0000
3 B :s -4.2549 -0.0000 5.2624 -10.1045 1.9765 -10.1337 -0.0000
4 B :s 14.5043 0.0000 1.3924 21.2363 5.2019 24.1787 0.0000
5 B :s 3.3489 0.0000 -6.9358 7.3240 -1.5248 4.6930 0.0000
6 B :pz -0.0541 0.0000 0.0774 -0.4984 0.2978 0.7233 -0.0000
7 B :pz 2.3359 0.0000 0.2698 -0.7679 4.1330 2.7911 0.0000
8 B :pz -1.2546 -0.0000 8.7369 7.7711 -7.1276 -6.0693 -0.0000
9 B :pz 0.4331 0.0000 -1.1219 -1.1757 -0.3174 0.6628 0.0000
10 B :dxx 0.2141 0.1323 -0.1724 0.4529 0.0344 0.4351 0.3201
11 B :dyy 0.2141 -0.1323 -0.1724 0.4529 0.0344 0.4351 -0.3201
12 B :dzz 0.1709 -0.0000 -0.1773 0.3680 -0.2700 0.2341 -0.0000
13 B :dxx -1.8133 -0.7579 1.3675 -3.5983 -0.2812 -3.3781 -2.2200
14 B :dyy -1.8133 0.7579 1.3675 -3.5983 -0.2812 -3.3781 2.2200
15 B :dzz -0.4834 0.0000 2.3958 -2.9487 2.7231 -2.3738 0.0000
16 B :dxx -1.5269 0.6623 1.4049 -2.4677 0.4137 -2.0125 0.5410
17 B :dyy -1.5269 -0.6623 1.4049 -2.4677 0.4137 -2.0125 -0.5410
18 B :dzz -0.1177 -0.0000 2.9010 -2.3078 -0.9774 -0.9510 -0.0000
19 B :fxxz 0.0064 -0.0009 -0.0428 -0.0404 0.0021 0.0783 0.0170
20 B :fyyz 0.0064 0.0009 -0.0428 -0.0404 0.0021 0.0783 -0.0170
21 B :fzzz 0.0489 0.0000 0.0086 -0.0364 0.0431 0.0692 0.0000
22 B :fxxz 0.5387 0.0187 -0.3774 -0.5178 1.1574 1.1801 -0.1942
23 B :fyyz 0.5387 -0.0187 -0.3774 -0.5178 1.1574 1.1801 0.1942
24 B :fzzz 0.7896 0.0000 -0.1915 -0.5165 1.2336 1.4397 0.0000
25 B :g500 0.0761 0.0633 -0.0525 0.1530 0.0301 0.1390 0.1697
26 B :g500 0.1521 0.0000 -0.1050 0.3060 0.0602 0.2780 0.0000
27 B :g500 0.0814 0.0648 -0.1579 0.2580 -0.1379 0.2074 0.1631
28 B :g500 0.0761 -0.0633 -0.0525 0.1530 0.0301 0.1390 -0.1697
29 B :g500 0.0814 -0.0648 -0.1579 0.2580 -0.1379 0.2074 -0.1631
30 B :g500 0.0264 -0.0000 -0.0853 0.1037 -0.1675 0.0886 -0.0000
31 F :s -0.0262 0.0000 -0.0490 -0.0117 0.0182 -0.0325 0.0000
32 F :s -0.0772 -0.0000 -0.4518 -0.2032 0.0074 -0.1878 -0.0000
33 F :s 0.4392 -0.0000 0.7638 0.2133 -0.0650 0.3532 -0.0000
34 F :s -0.0987 -0.0000 0.3376 0.6010 -0.7120 0.4917 -0.0000
35 F :s -10.3845 0.0000 -13.9492 -6.0173 -4.8261 -10.4729 0.0000
36 F :pz -0.1742 -0.0000 -0.0901 0.0940 -0.0666 0.3766 0.0000
37 F :pz -0.1107 -0.0000 -0.0474 0.1242 0.0101 -0.2527 -0.0000
38 F :pz 0.9698 0.0000 0.7116 -0.5104 0.1504 1.4117 0.0000
39 F :pz 2.6139 0.0000 2.6811 1.9705 5.0717 1.4224 -0.0000
40 F :dxx 0.0115 0.0010 0.0196 0.0042 -0.0045 0.0117 -0.0051
41 F :dyy 0.0115 -0.0010 0.0196 0.0042 -0.0045 0.0117 0.0051
42 F :dzz 0.0059 -0.0000 0.0105 0.0019 -0.0107 0.0093 -0.0000
43 F :dxx 0.0256 0.0030 0.0507 0.0141 -0.0150 0.0265 -0.0069
44 F :dyy 0.0256 -0.0030 0.0507 0.0141 -0.0150 0.0265 0.0069
45 F :dzz 0.0521 -0.0000 0.0788 0.0294 0.0218 0.0201 -0.0000
46 F :dxx 0.3633 0.0082 0.7177 0.2934 -0.1303 0.3326 -0.0374
47 F :dyy 0.3633 -0.0082 0.7177 0.2934 -0.1303 0.3326 0.0374
48 F :dzz 0.2217 -0.0000 0.4918 0.1669 -0.4301 0.4700 -0.0000
52 F :fxxz -0.0591 0.0015 -0.0224 0.0603 0.0071 -0.1395 0.0005
53 F :fyyz -0.0591 -0.0015 -0.0224 0.0603 0.0071 -0.1395 -0.0005
54 F :fzzz -0.0334 -0.0000 0.0062 0.0777 0.0657 -0.1446 -0.0000
56 F :g500 0.0109 -0.0000 0.0168 0.0031 0.0005 0.0092 -0.0000
57 F :g500 0.0057 0.0002 0.0116 0.0053 -0.0059 0.0060 -0.0012
59 F :g500 0.0057 -0.0002 0.0116 0.0053 -0.0059 0.0060 0.0012
Orbital 15
10 B :dxx -0.1550
11 B :dyy 0.1550
13 B :dxx 1.0617
14 B :dyy -1.0617
16 B :dxx -0.2236
17 B :dyy 0.2236
19 B :fxxz 0.0482
20 B :fyyz -0.0482
22 B :fxxz -0.4845
23 B :fyyz 0.4845
25 B :g500 -0.0792
27 B :g500 -0.1027
28 B :g500 0.0792
29 B :g500 0.1027
46 F :dxx 0.0137
47 F :dyy -0.0137
52 F :fxxz -0.0208
53 F :fyyz 0.0208
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :px -0.3815 -0.3405 -0.6366 0.0207 -1.1389 -0.8173 0.0000
2 B :px 0.0042 -0.4487 0.9325 -0.7110 -2.0772 -1.3738 -0.0000
3 B :px 0.1768 2.0648 -4.4379 3.9824 7.5437 8.3766 0.0000
4 B :px 0.0873 -1.2868 1.4993 -0.5648 -1.0530 -0.2835 -0.0000
5 B :dxz -0.0228 0.0091 0.0898 0.2894 -0.0372 -0.1542 -0.0000
6 B :dxz -0.0579 -0.0474 -0.4452 -1.6152 -0.4187 1.7195 0.0000
7 B :dxz -0.0041 -0.0099 0.3173 1.8311 -0.9653 1.2398 0.0000
8 B :fxxx 0.0011 -0.0124 0.0205 -0.0150 -0.0404 -0.0367 0.0264
9 B :fxyy 0.0011 -0.0124 0.0205 -0.0150 -0.0404 -0.0367 -0.0793
10 B :fxzz -0.0101 -0.0157 0.0304 -0.0050 -0.0980 0.0351 -0.0000
11 B :fxxx -0.0049 -0.2144 0.4179 -0.3623 -0.8735 -0.7355 -0.2178
12 B :fxyy -0.0049 -0.2144 0.4179 -0.3623 -0.8735 -0.7355 0.6533
13 B :fxzz -0.0156 -0.2240 0.4485 -0.2519 -1.0991 -0.4100 -0.0000
14 B :g500 0.0024 0.0035 0.0392 0.1369 0.0158 -0.1199 -0.0037
15 B :g500 0.0024 0.0035 0.0392 0.1369 0.0158 -0.1199 0.0110
16 B :g500 -0.0010 0.0006 0.0442 0.1512 -0.0228 -0.0694 -0.0000
17 F :px -0.9154 0.2484 0.2304 -0.3125 -0.0038 0.3207 -0.0000
18 F :px -0.0072 -0.0019 0.0467 -0.0685 0.1173 -0.4992 0.0000
19 F :px 0.0478 0.0142 -0.2180 0.1828 -0.4916 2.2112 0.0000
20 F :px 0.0447 0.1579 0.2078 -1.0171 2.0392 -3.9243 -0.0000
22 F :dxz 0.0079 0.0026 0.0055 -0.0043 0.0238 -0.0098 -0.0000
23 F :dxz 0.0075 -0.0221 0.0555 0.1033 -0.2499 0.3886 -0.0000
24 F :fxxx -0.0002 0.0004 0.0008 -0.0013 0.0060 -0.0133 -0.0005
25 F :fxyy -0.0002 0.0004 0.0008 -0.0013 0.0060 -0.0133 0.0016
26 F :fxzz -0.0014 0.0003 0.0009 0.0011 0.0024 -0.0103 -0.0000
27 F :fxxx -0.0037 0.0014 0.0219 -0.0262 0.0726 -0.2485 0.0009
28 F :fxyy -0.0037 0.0014 0.0219 -0.0262 0.0726 -0.2485 -0.0027
29 F :fxzz -0.0062 0.0049 0.0144 -0.0412 0.1050 -0.2948 -0.0000
Orbital 8 9 10 11
1 B :px 0.1253 -0.3727 -0.9148 -0.5544
2 B :px -0.1830 1.9585 1.7909 -0.2788
3 B :px -1.2295 -3.5646 -9.4914 -2.7213
4 B :px -0.1162 0.5810 1.1141 0.1035
5 B :dxz -0.7423 -0.3826 0.0338 0.5001
6 B :dxz 4.2035 4.3659 -0.6971 -3.7339
7 B :dxz -1.7159 0.6242 -0.3247 -0.5282
8 B :fxxx -0.0001 0.0400 0.0567 0.0228
9 B :fxyy -0.0001 0.0400 0.0567 0.0228
10 B :fxzz -0.0789 0.1613 0.0780 -0.1605
11 B :fxxx 0.1037 0.4724 1.4195 0.2915
12 B :fxyy 0.1037 0.4724 1.4195 0.2915
13 B :fxzz -0.4585 2.2632 0.7992 -0.1941
14 B :g500 -0.3406 -0.2617 0.0351 0.3162
15 B :g500 -0.3406 -0.2617 0.0351 0.3162
16 B :g500 -0.4150 -0.1039 0.0111 0.2067
17 F :px -0.3498 -0.4279 0.0662 0.5603
18 F :px 0.1398 1.4322 -0.3670 1.1501
19 F :px -0.4330 -6.5646 1.6666 -4.6425
20 F :px 2.0130 -1.8637 0.5892 2.9305
21 F :dxz -0.0078 -0.0008 0.0089 -0.0185
22 F :dxz -0.0024 -0.0176 0.0198 -0.0557
23 F :dxz -0.5534 1.0015 -0.0019 -1.4802
24 F :fxxx 0.0058 0.0078 -0.0031 0.0278
25 F :fxyy 0.0058 0.0078 -0.0031 0.0278
26 F :fxzz -0.0017 0.0129 -0.0063 0.0217
27 F :fxxx 0.0709 0.5438 -0.1465 0.5582
28 F :fxyy 0.0709 0.5438 -0.1465 0.5582
29 F :fxzz 0.1266 0.4370 -0.1445 0.6711
30 F :g500 -0.0027 -0.0016 -0.0008 0.0106
31 F :g500 -0.0027 -0.0016 -0.0008 0.0106
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :py -0.3815 -0.3405 -0.6366 0.0207 -1.1389 -0.8173 -0.0000
2 B :py 0.0042 -0.4487 0.9325 -0.7110 -2.0772 -1.3738 0.0000
3 B :py 0.1768 2.0648 -4.4379 3.9824 7.5437 8.3766 0.0000
4 B :py 0.0873 -1.2868 1.4993 -0.5648 -1.0530 -0.2835 0.0000
5 B :dyz -0.0228 0.0091 0.0898 0.2894 -0.0372 -0.1542 0.0000
6 B :dyz -0.0579 -0.0474 -0.4452 -1.6152 -0.4187 1.7195 -0.0000
7 B :dyz -0.0041 -0.0099 0.3173 1.8311 -0.9653 1.2398 0.0000
8 B :fxxy 0.0011 -0.0124 0.0205 -0.0150 -0.0404 -0.0367 -0.0793
9 B :fyyy 0.0011 -0.0124 0.0205 -0.0150 -0.0404 -0.0367 0.0264
10 B :fyzz -0.0101 -0.0157 0.0304 -0.0050 -0.0980 0.0351 0.0000
11 B :fxxy -0.0049 -0.2144 0.4179 -0.3623 -0.8735 -0.7355 0.6533
12 B :fyyy -0.0049 -0.2144 0.4179 -0.3623 -0.8735 -0.7355 -0.2178
13 B :fyzz -0.0156 -0.2240 0.4485 -0.2519 -1.0991 -0.4100 0.0000
14 B :g500 0.0024 0.0035 0.0392 0.1369 0.0158 -0.1199 0.0110
15 B :g500 0.0024 0.0035 0.0392 0.1369 0.0158 -0.1199 -0.0037
16 B :g500 -0.0010 0.0006 0.0442 0.1512 -0.0228 -0.0694 0.0000
17 F :py -0.9154 0.2484 0.2304 -0.3125 -0.0038 0.3207 0.0000
18 F :py -0.0072 -0.0019 0.0467 -0.0685 0.1173 -0.4992 0.0000
19 F :py 0.0478 0.0142 -0.2180 0.1828 -0.4916 2.2112 0.0000
20 F :py 0.0447 0.1579 0.2078 -1.0171 2.0392 -3.9243 -0.0000
22 F :dyz 0.0079 0.0026 0.0055 -0.0043 0.0238 -0.0098 0.0000
23 F :dyz 0.0075 -0.0221 0.0555 0.1033 -0.2499 0.3886 0.0000
24 F :fxxy -0.0002 0.0004 0.0008 -0.0013 0.0060 -0.0133 0.0016
25 F :fyyy -0.0002 0.0004 0.0008 -0.0013 0.0060 -0.0133 -0.0005
26 F :fyzz -0.0014 0.0003 0.0009 0.0011 0.0024 -0.0103 -0.0000
27 F :fxxy -0.0037 0.0014 0.0219 -0.0262 0.0726 -0.2485 -0.0027
28 F :fyyy -0.0037 0.0014 0.0219 -0.0262 0.0726 -0.2485 0.0009
29 F :fyzz -0.0062 0.0049 0.0144 -0.0412 0.1050 -0.2948 0.0000
Orbital 8 9 10 11
1 B :py 0.1253 -0.3727 -0.9148 -0.5544
2 B :py -0.1830 1.9585 1.7909 -0.2788
3 B :py -1.2295 -3.5646 -9.4914 -2.7213
4 B :py -0.1162 0.5810 1.1141 0.1035
5 B :dyz -0.7423 -0.3826 0.0338 0.5001
6 B :dyz 4.2035 4.3659 -0.6971 -3.7339
7 B :dyz -1.7159 0.6242 -0.3247 -0.5282
8 B :fxxy -0.0001 0.0400 0.0567 0.0228
9 B :fyyy -0.0001 0.0400 0.0567 0.0228
10 B :fyzz -0.0789 0.1613 0.0780 -0.1605
11 B :fxxy 0.1037 0.4724 1.4195 0.2915
12 B :fyyy 0.1037 0.4724 1.4195 0.2915
13 B :fyzz -0.4585 2.2632 0.7992 -0.1941
14 B :g500 -0.3406 -0.2617 0.0351 0.3162
15 B :g500 -0.3406 -0.2617 0.0351 0.3162
16 B :g500 -0.4150 -0.1039 0.0111 0.2067
17 F :py -0.3498 -0.4279 0.0662 0.5603
18 F :py 0.1398 1.4322 -0.3670 1.1501
19 F :py -0.4330 -6.5646 1.6666 -4.6425
20 F :py 2.0130 -1.8637 0.5892 2.9305
21 F :dyz -0.0078 -0.0008 0.0089 -0.0185
22 F :dyz -0.0024 -0.0176 0.0198 -0.0557
23 F :dyz -0.5534 1.0015 -0.0019 -1.4802
24 F :fxxy 0.0058 0.0078 -0.0031 0.0278
25 F :fyyy 0.0058 0.0078 -0.0031 0.0278
26 F :fyzz -0.0017 0.0129 -0.0063 0.0217
27 F :fxxy 0.0709 0.5438 -0.1465 0.5582
28 F :fyyy 0.0709 0.5438 -0.1465 0.5582
29 F :fyzz 0.1266 0.4370 -0.1445 0.6711
30 F :g500 -0.0027 -0.0016 -0.0008 0.0106
31 F :g500 -0.0027 -0.0016 -0.0008 0.0106
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :dxy 0.2646 -0.6401 -0.3099 -0.2739 1.5854 0.0000 -0.0537
2 B :dxy -1.5158 4.4399 2.1234 1.8512 -6.9009 0.0000 0.0144
3 B :dxy 1.3246 -1.0820 -0.4471 -0.1025 0.8520 0.0000 -0.0334
4 B :fxyz -0.0017 -0.0341 0.0964 -0.0069 0.0558 0.0000 0.7248
5 B :fxyz 0.0375 0.3883 -0.9691 0.9072 0.0314 -0.0000 -0.7095
6 B :g500 0.1266 -0.3395 -0.1584 -0.1326 0.7213 -0.2886 0.0600
7 B :g500 0.1266 -0.3395 -0.1584 -0.1326 0.7213 0.2886 0.0600
8 B :g500 0.1296 -0.3261 -0.2054 -0.0615 0.7395 -0.0000 -0.6366
9 F :dxy 0.0020 0.0102 -0.0087 0.0008 0.0032 0.0000 0.0115
10 F :dxy 0.0060 0.0138 -0.0029 -0.1373 0.0047 -0.0000 0.0127
11 F :dxy 0.0163 0.0749 0.0273 -1.5454 -0.1271 -0.0000 0.6270
12 F :fxyz -0.0009 -0.0028 0.0071 -0.0067 -0.0043 -0.0000 0.0260
13 F :fxyz 0.0031 -0.0009 -0.0416 0.0452 -0.0010 0.0000 -0.2989
14 F :g500 0.0001 0.0011 -0.0012 0.0296 0.0028 -0.0007 0.0084
15 F :g500 0.0001 0.0011 -0.0012 0.0296 0.0028 0.0007 0.0084
16 F :g500 0.0003 0.0023 -0.0037 0.0241 0.0033 0.0000 0.0190
Orbital 8 9 10
1 B :dxy -0.1779 0.3424 0.0259
2 B :dxy 1.1145 5.3478 -1.3647
3 B :dxy -0.0354 -0.5043 0.0530
4 B :fxyz 0.6950 -0.0650 0.1317
5 B :fxyz 0.1372 -0.0527 -0.3918
6 B :g500 -0.1900 -0.6824 0.1295
7 B :g500 -0.1900 -0.6824 0.1295
8 B :g500 0.5549 -0.7180 0.1320
9 F :dxy 0.0284 -0.0233 -0.2407
10 F :dxy 0.0298 -0.0150 0.0290
11 F :dxy -0.9850 0.1987 1.0788
12 F :fxyz -0.0000 0.0056 0.0200
13 F :fxyz -0.0771 -0.1087 -0.2604
14 F :g500 0.0234 -0.0158 -0.1519
15 F :g500 0.0234 -0.0158 -0.1519
16 F :g500 -0.0109 -0.0051 -0.1555
Total CPU time used in SIRIUS : 2.55 seconds
Total wall time used in SIRIUS : 0.94 seconds
Date and time (Linux) : Wed Jan 22 12:20:41 2020
Host name : nazare053.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.4309
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.6465
In total frozen-core per symmetry-class: 2 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 227
Number of t2 amplitudes : 59043
Total number of amplitudes in ccsd : 59270
Iter. 1: Coupled cluster MP2 energy : -124.3988966931106006
Iter. 1: Coupled cluster CC2 energy : -124.3988028068200293
Iter. 2: Coupled cluster CC2 energy : -124.4013945012408300
Iter. 3: Coupled cluster CC2 energy : -124.4019125097090068
Iter. 4: Coupled cluster CC2 energy : -124.4018379341483467
Iter. 5: Coupled cluster CC2 energy : -124.4018353688637291
Iter. 6: Coupled cluster CC2 energy : -124.4018399849985030
Iter. 7: Coupled cluster CC2 energy : -124.4018399927544607
CC2 energy converged to within 0.10D-07 is -124.401839992754
Final 2-norm of the CC vector function: 1.98794833D-05
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0561619549
Total MP2 energy: -124.3988966931
Total CC2 energy: -124.4018399928
+--------------------------------------------+
! 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: 59270
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.113
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3010655305 8.1924098222
2 0.3486659687 9.4876836348
3 0.5017280150 13.6527137848
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.100774462276547
@@ 1 2 -124.053174024070671
@@ 1 3 -123.900111977762791
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2459 %
Double Excitation Contribution : 2.7541 %
||T1||/||T2|| : 5.9422
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 | 111 | | 0.956406 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.082748 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.039002 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.040789 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.050803 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.035928 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.035928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.197227
Printed all double excitations greater than 0.033191
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4877 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5423 %
Double Excitation Contribution : 2.4577 %
||T1||/||T2|| : 6.2999
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 | 111 | | 0.210572 |
| 1 1 | 2 3 | 112 | | 0.957637 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.068586 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | -0.076012 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | -0.039241 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | 0.039017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.197527
Printed all double excitations greater than 0.031354
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1435 %
Double Excitation Contribution : 2.8565 %
||T1||/||T2|| : 5.8316
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 113 | | 0.971350 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.048773 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | -0.062116 |
| 1 1 1 1 | 5 3 3 3 | 115 113 | 6668 | -0.040870 |
| 1 1 1 1 | 6 3 3 3 | 116 113 | 6783 | 0.042114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.197123
Printed all double excitations greater than 0.033803
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118313
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.113
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2719843039 7.4010693922
2 0.3154814256 8.5846862840
3 0.4652817825 12.6609613491
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.129855688863969
@@ 1 2 -124.086358567121664
@@ 1 3 -123.936558210268728
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4657 %
Double Excitation Contribution (+/-): 0.1040 % / 0.4303 %
||T1||/||T2|| : 13.6440
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 | 111 | | 0.948173 |
| 1 1 | 3 3 | 113 | | -0.217130 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.023979 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.020755 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | -0.018984 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.017621 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.015846 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.015846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.199465
Printed all double excitations greater than 0.014619
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5579 %
Double Excitation Contribution (+/-): 0.0581 % / 0.3840 %
||T1||/||T2|| : 15.0070
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 112 | | 0.966655 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.031610 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.016047 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | -0.015631 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.022011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.199557
Printed all double excitations greater than 0.013298
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3423 %
Double Excitation Contribution (+/-): 0.1149 % / 0.5429 %
||T1||/||T2|| : 12.2900
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 | 111 | | 0.241837 |
| 1 1 | 3 3 | 113 | | 0.937474 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.016873 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.039511 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.018781 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.199341
Printed all double excitations greater than 0.016220
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no. 64
Start vector guessed from diagonal
... selected element no. 65
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2627274538 7.1491776866
2 0.3837091219 10.4412563399
3 0.5644924992 15.3606222803
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.139112539001900
@@ 2 2 -124.018130870890872
@@ 2 3 -123.837347493520952
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9045 %
Double Excitation Contribution : 3.0955 %
||T1||/||T2|| : 5.5951
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 | 63 | | 0.933150 |
| 2 1 | 2 3 | 64 | | 0.295470 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.070542 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.048419 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.053485 |
| 2 1 1 1 | 22 32 3 2 | 84 87 | 14188 | -0.036479 |
| 4 3 1 1 | 15 18 2 2 | 31 49 | 42539 | -0.036479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.196880
Printed all double excitations greater than 0.035188
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1855 %
Double Excitation Contribution : 2.8145 %
||T1||/||T2|| : 5.8763
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 | 63 | | -0.296244 |
| 2 1 | 2 3 | 64 | | 0.915907 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.074891 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.067956 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.037156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.197165
Printed all double excitations greater than 0.033553
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3175 %
Double Excitation Contribution : 3.6825 %
||T1||/||T2|| : 5.1143
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 3 | 65 | | 0.967531 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.062038 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.039236 |
| 2 1 1 1 | 12 35 2 2 | 43 90 | 14639 | -0.066126 |
| 2 1 1 1 | 13 35 2 2 | 44 90 | 14640 | -0.059399 |
| 2 1 1 1 | 16 35 2 2 | 47 90 | 14643 | -0.048208 |
| 2 1 1 1 | 17 35 2 2 | 48 90 | 14644 | 0.039951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.196283
Printed all double excitations greater than 0.038379
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no. 64
Start vector guessed from diagonal
... selected element no. 65
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1664990421 4.5306694045
2 0.3545991613 9.6491340199
3 0.5583368141 15.1931175684
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.235340950680737
@@ 2 2 -124.047240831408317
@@ 2 3 -123.843503178605374
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6909 %
Double Excitation Contribution (+/-): 0.0591 % / 0.2500 %
||T1||/||T2|| : 17.9593
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 | 63 | | 0.787339 |
| 2 1 | 2 3 | 64 | | 0.597869 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.016218 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.013383 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.011844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.199691
Printed all double excitations greater than 0.011119
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3917 %
Double Excitation Contribution (+/-): 0.0832 % / 0.5251 %
||T1||/||T2|| : 12.7823
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 | 63 | | -0.603572 |
| 2 1 | 2 3 | 64 | | 0.767214 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.019303 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.018908 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.016705 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.028011 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | 0.019982 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | -0.016719 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.199391
Printed all double excitations greater than 0.015599
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4060 %
Double Excitation Contribution (+/-): 0.0951 % / 0.4989 %
||T1||/||T2|| : 12.9365
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 3 | 65 | | 0.980451 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.027612 |
| 2 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | 0.023936 |
| 2 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | -0.017558 |
| 2 1 1 1 | 16 35 2 2 | 47 90 | (-) 14643 | 0.017111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.199405
Printed all double excitations greater than 0.015414
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no. 64
Start vector guessed from diagonal
... selected element no. 65
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2627274538 7.1491776866
2 0.3837091219 10.4412563399
3 0.5644924992 15.3606222803
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.139112539001928
@@ 3 2 -124.018130870891113
@@ 3 3 -123.837347493520966
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9045 %
Double Excitation Contribution : 3.0955 %
||T1||/||T2|| : 5.5951
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 | 63 | | 0.933150 |
| 3 1 | 2 3 | 64 | | 0.295470 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.070542 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.048419 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.053485 |
| 3 1 1 1 | 22 32 3 2 | 84 87 | 14188 | 0.036479 |
| 4 2 1 1 | 15 18 2 2 | 31 49 | 42539 | -0.036479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.196880
Printed all double excitations greater than 0.035188
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1855 %
Double Excitation Contribution : 2.8145 %
||T1||/||T2|| : 5.8763
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 | 63 | | -0.296244 |
| 3 1 | 2 3 | 64 | | 0.915907 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.074891 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.067956 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.037156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.197165
Printed all double excitations greater than 0.033553
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3175 %
Double Excitation Contribution : 3.6825 %
||T1||/||T2|| : 5.1143
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 3 | 65 | | 0.967531 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.062038 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.039236 |
| 3 1 1 1 | 12 35 2 2 | 43 90 | 14639 | -0.066126 |
| 3 1 1 1 | 13 35 2 2 | 44 90 | 14640 | -0.059399 |
| 3 1 1 1 | 16 35 2 2 | 47 90 | 14643 | -0.048208 |
| 3 1 1 1 | 17 35 2 2 | 48 90 | 14644 | 0.039951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.196283
Printed all double excitations greater than 0.038379
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no. 64
Start vector guessed from diagonal
... selected element no. 65
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1664990421 4.5306694045
2 0.3545991613 9.6491340199
3 0.5583368141 15.1931175684
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.235340950680737
@@ 3 2 -124.047240831408530
@@ 3 3 -123.843503178605360
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6909 %
Double Excitation Contribution (+/-): 0.0591 % / 0.2500 %
||T1||/||T2|| : 17.9593
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 | 63 | | 0.787339 |
| 3 1 | 2 3 | 64 | | 0.597869 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.016218 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.013383 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.011844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.199691
Printed all double excitations greater than 0.011119
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3917 %
Double Excitation Contribution (+/-): 0.0832 % / 0.5251 %
||T1||/||T2|| : 12.7823
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 | 63 | | -0.603572 |
| 3 1 | 2 3 | 64 | | 0.767214 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.019303 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.018908 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.016705 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.028011 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | 0.019982 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | -0.016719 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.199391
Printed all double excitations greater than 0.015599
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4060 %
Double Excitation Contribution (+/-): 0.0951 % / 0.4989 %
||T1||/||T2|| : 12.9365
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 3 | 65 | | 0.980451 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.027612 |
| 3 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | 0.023936 |
| 3 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | -0.017558 |
| 3 1 1 1 | 16 35 2 2 | 47 90 | (-) 14643 | 0.017111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.199405
Printed all double excitations greater than 0.015414
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 51976
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 80
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4902799834 13.3411970000
2 0.6092769792 16.5792699716
3 0.6107481734 16.6193032026
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.911560009308829
@@ 4 2 -123.792563013544338
@@ 4 3 -123.791091819329338
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3412 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8182 %
Double Excitation Contribution : 4.1818 %
||T1||/||T2|| : 4.7868
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 33 | | 0.975633 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.096540 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.052466 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.052468 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.043830 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | -0.074431 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | -0.047657 |
| 4 1 1 1 | 7 13 1 2 | 7 68 | 34273 | 0.060327 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | 34275 | -0.044160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.195774
Printed all double excitations greater than 0.040899
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4382 %
Double Excitation Contribution : 4.5618 %
||T1||/||T2|| : 4.5740
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 | 80 | | 0.573690 |
| 2 3 | 2 1 | 81 | | 0.358513 |
| 3 2 | 1 1 | 49 | | -0.573729 |
| 3 2 | 2 1 | 50 | | -0.358528 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.009537 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.009543 |
| 4 2 2 1 | 15 1 1 1 | 108 1 | 108 | 0.008983 |
| 4 2 2 1 | 4 1 1 3 | 97 63 | 10265 | -0.016255 |
| 4 2 2 1 | 4 2 1 3 | 97 64 | 10429 | -0.014129 |
| 1 2 3 1 | 43 1 1 1 | 152 1 | 152 | 0.008983 |
| 1 2 3 1 | 40 1 1 3 | 149 63 | 10317 | -0.016254 |
| 1 2 3 1 | 40 2 1 3 | 149 64 | 10481 | -0.014128 |
| 3 1 1 2 | 1 1 3 1 | 63 94 | 15315 | 0.016255 |
| 3 1 1 2 | 2 1 3 1 | 64 94 | 15316 | 0.014129 |
| 3 1 1 2 | 1 4 1 1 | 1 97 | 15745 | -0.008982 |
| 3 1 1 2 | 1 20 3 1 | 63 113 | 18431 | -0.016254 |
| 3 1 1 2 | 2 20 3 1 | 64 113 | 18432 | -0.014129 |
| 3 1 1 2 | 1 31 1 1 | 1 124 | 20173 | 0.008982 |
| 4 1 1 1 | 11 45 1 2 | 11 100 | 37797 | 0.011514 |
| 4 1 1 1 | 2 45 2 2 | 18 100 | 37804 | -0.010895 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | 0.013921 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.010167 |
| 4 1 1 1 | 10 46 1 2 | 10 101 | 37906 | -0.008586 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | 37907 | -0.010020 |
| 4 1 1 1 | 12 46 1 2 | 12 101 | 37908 | -0.017185 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | 37910 | -0.009920 |
| 4 1 1 1 | 2 46 2 2 | 18 101 | 37914 | 0.010773 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | 38130 | -0.015523 |
| 4 1 1 1 | 16 48 1 2 | 16 103 | 38132 | 0.010411 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | 38134 | -0.012152 |
| 4 1 1 1 | 8 54 1 3 | 8 164 | 44834 | -0.011513 |
| 4 1 1 1 | 15 54 1 3 | 15 164 | 44841 | 0.010894 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | -0.013918 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | -0.010167 |
| 4 1 1 1 | 7 55 1 3 | 7 165 | 44943 | -0.008586 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | 44944 | 0.010019 |
| 4 1 1 1 | 9 55 1 3 | 9 165 | 44945 | 0.017184 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | 44947 | 0.009919 |
| 4 1 1 1 | 15 55 1 3 | 15 165 | 44951 | -0.010772 |
| 3 1 2 1 | 12 13 1 2 | 60 68 | 34326 | 0.008586 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | 37848 | 0.013636 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | 37850 | 0.015161 |
| 3 1 2 1 | 18 45 1 2 | 66 100 | 37852 | 0.011923 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | 37855 | -0.019780 |
| 3 1 2 1 | 24 45 1 2 | 72 100 | 37858 | -0.010772 |
| 3 1 2 1 | 29 45 1 2 | 77 100 | 37863 | -0.014599 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.038399 |
| 3 1 2 1 | 15 46 1 2 | 63 101 | 37959 | 0.031153 |
| 3 1 2 1 | 16 46 1 2 | 64 101 | 37960 | -0.030739 |
| 3 1 2 1 | 18 46 1 2 | 66 101 | 37962 | 0.025585 |
| 3 1 2 1 | 20 46 1 2 | 68 101 | 37964 | -0.014100 |
| 3 1 2 1 | 23 46 1 2 | 71 101 | 37967 | 0.012380 |
| 3 1 2 1 | 28 47 1 2 | 76 102 | 38082 | -0.010424 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | 0.020297 |
| 3 1 2 1 | 22 48 1 2 | 70 103 | 38186 | 0.022692 |
| 3 1 2 1 | 23 48 1 2 | 71 103 | 38187 | -0.015193 |
| 3 1 2 1 | 25 48 1 2 | 73 103 | 38189 | 0.014841 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | 44885 | -0.013635 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | 44887 | -0.015159 |
| 3 1 2 1 | 15 54 1 3 | 63 164 | 44889 | -0.011922 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | 44892 | 0.019778 |
| 3 1 2 1 | 21 54 1 3 | 69 164 | 44895 | 0.010771 |
| 3 1 2 1 | 26 54 1 3 | 74 164 | 44900 | 0.014598 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.038396 |
| 3 1 2 1 | 12 55 1 3 | 60 165 | 44996 | -0.030264 |
| 3 1 2 1 | 13 55 1 3 | 61 165 | 44997 | 0.027854 |
| 3 1 2 1 | 15 55 1 3 | 63 165 | 44999 | -0.022216 |
| 3 1 2 1 | 17 55 1 3 | 65 165 | 45001 | 0.013403 |
| 3 1 2 1 | 20 55 1 3 | 68 165 | 45004 | -0.010545 |
| 2 1 3 1 | 12 13 1 2 | 91 68 | 34357 | -0.008586 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.038399 |
| 2 1 3 1 | 15 46 1 2 | 94 101 | 37990 | 0.030266 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | 37991 | -0.027857 |
| 2 1 3 1 | 18 46 1 2 | 97 101 | 37993 | 0.022218 |
| 2 1 3 1 | 20 46 1 2 | 99 101 | 37995 | -0.013404 |
| 2 1 3 1 | 23 46 1 2 | 102 101 | 37998 | 0.010545 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | 0.021184 |
| 2 1 3 1 | 22 48 1 2 | 101 103 | 38217 | 0.022692 |
| 2 1 3 1 | 23 48 1 2 | 102 103 | 38218 | -0.013669 |
| 2 1 3 1 | 25 48 1 2 | 104 103 | 38220 | 0.012875 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.038396 |
| 2 1 3 1 | 12 55 1 3 | 91 165 | 45027 | -0.031151 |
| 2 1 3 1 | 13 55 1 3 | 92 165 | 45028 | 0.030736 |
| 2 1 3 1 | 15 55 1 3 | 94 165 | 45030 | -0.025582 |
| 2 1 3 1 | 17 55 1 3 | 96 165 | 45032 | 0.014099 |
| 2 1 3 1 | 20 55 1 3 | 99 165 | 45035 | -0.012380 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | 45167 | 0.015522 |
| 4 2 1 2 | 13 2 1 1 | 13 167 | 45169 | -0.010411 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | 45171 | 0.012151 |
| 3 2 2 2 | 25 1 1 1 | 73 166 | 45119 | 0.010424 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | -0.021183 |
| 3 2 2 2 | 19 2 1 1 | 67 167 | 45223 | -0.022691 |
| 3 2 2 2 | 20 2 1 1 | 68 167 | 45224 | 0.013669 |
| 3 2 2 2 | 22 2 1 1 | 70 167 | 45226 | -0.012875 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | -0.020296 |
| 2 2 3 2 | 19 2 1 1 | 98 167 | 45254 | -0.022692 |
| 2 2 3 2 | 20 2 1 1 | 99 167 | 45255 | 0.015193 |
| 2 2 3 2 | 22 2 1 1 | 101 167 | 45257 | -0.014840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.195385
Printed all double excitations greater than 0.008543
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.6193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9021 %
Double Excitation Contribution : 5.0979 %
||T1||/||T2|| : 4.3146
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 | 80 | | 0.575833 |
| 2 3 | 2 1 | 81 | | 0.354273 |
| 3 2 | 1 1 | 49 | | 0.575740 |
| 3 2 | 2 1 | 50 | | 0.354204 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.009693 |
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.033620 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.024330 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.024334 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | 0.016326 |
| 4 2 2 1 | 4 1 1 3 | 97 63 | 10265 | 0.016207 |
| 4 2 2 1 | 4 2 1 3 | 97 64 | 10429 | 0.014107 |
| 1 2 3 1 | 40 1 1 3 | 149 63 | 10317 | -0.012799 |
| 1 2 3 1 | 40 2 1 3 | 149 64 | 10481 | -0.012035 |
| 3 1 1 2 | 1 1 3 1 | 63 94 | 15315 | -0.012796 |
| 3 1 1 2 | 2 1 3 1 | 64 94 | 15316 | -0.012033 |
| 3 1 1 2 | 1 20 3 1 | 63 113 | 18431 | -0.016210 |
| 3 1 1 2 | 2 20 3 1 | 64 113 | 18432 | -0.014110 |
| 4 1 1 1 | 11 45 1 2 | 11 100 | 37797 | -0.011613 |
| 4 1 1 1 | 2 45 2 2 | 18 100 | 37804 | 0.010973 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | -0.014217 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | -0.010203 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | 37907 | 0.010037 |
| 4 1 1 1 | 12 46 1 2 | 12 101 | 37908 | 0.017474 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | 37910 | 0.009981 |
| 4 1 1 1 | 2 46 2 2 | 18 101 | 37914 | -0.010902 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | 38130 | 0.015445 |
| 4 1 1 1 | 16 48 1 2 | 16 103 | 38132 | -0.010346 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | 38134 | 0.012068 |
| 4 1 1 1 | 8 54 1 3 | 8 164 | 44834 | -0.011615 |
| 4 1 1 1 | 15 54 1 3 | 15 164 | 44841 | 0.010975 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | -0.014220 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | -0.010205 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | 44944 | 0.010039 |
| 4 1 1 1 | 9 55 1 3 | 9 165 | 44945 | 0.017477 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | 44947 | 0.009983 |
| 4 1 1 1 | 15 55 1 3 | 15 165 | 44951 | -0.010903 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | 37848 | -0.013768 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | 37850 | -0.015298 |
| 3 1 2 1 | 18 45 1 2 | 66 100 | 37852 | -0.012040 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | 37855 | 0.019941 |
| 3 1 2 1 | 24 45 1 2 | 72 100 | 37858 | 0.010859 |
| 3 1 2 1 | 29 45 1 2 | 77 100 | 37863 | 0.014716 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.044529 |
| 3 1 2 1 | 15 46 1 2 | 63 101 | 37959 | -0.034569 |
| 3 1 2 1 | 16 46 1 2 | 64 101 | 37960 | 0.031793 |
| 3 1 2 1 | 18 46 1 2 | 66 101 | 37962 | -0.026179 |
| 3 1 2 1 | 20 46 1 2 | 68 101 | 37964 | 0.014363 |
| 3 1 2 1 | 23 46 1 2 | 71 101 | 37967 | -0.012510 |
| 3 1 2 1 | 28 47 1 2 | 76 102 | 38082 | 0.010341 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | -0.024535 |
| 3 1 2 1 | 22 48 1 2 | 70 103 | 38186 | -0.024967 |
| 3 1 2 1 | 23 48 1 2 | 71 103 | 38187 | 0.015686 |
| 3 1 2 1 | 25 48 1 2 | 73 103 | 38189 | -0.015033 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | 44885 | -0.013770 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | 44887 | -0.015301 |
| 3 1 2 1 | 15 54 1 3 | 63 164 | 44889 | -0.012042 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | 44892 | 0.019944 |
| 3 1 2 1 | 21 54 1 3 | 69 164 | 44895 | 0.010860 |
| 3 1 2 1 | 26 54 1 3 | 74 164 | 44900 | 0.014719 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.039839 |
| 3 1 2 1 | 12 55 1 3 | 60 165 | 44996 | -0.031493 |
| 3 1 2 1 | 13 55 1 3 | 61 165 | 44997 | 0.028059 |
| 3 1 2 1 | 15 55 1 3 | 63 165 | 44999 | -0.021984 |
| 3 1 2 1 | 17 55 1 3 | 65 165 | 45001 | 0.013119 |
| 3 1 2 1 | 20 55 1 3 | 68 165 | 45004 | -0.010557 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.039833 |
| 2 1 3 1 | 15 46 1 2 | 94 101 | 37990 | -0.031488 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | 37991 | 0.028055 |
| 2 1 3 1 | 18 46 1 2 | 97 101 | 37993 | -0.021981 |
| 2 1 3 1 | 20 46 1 2 | 99 101 | 37995 | 0.013118 |
| 2 1 3 1 | 23 46 1 2 | 102 101 | 37998 | -0.010555 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | -0.022391 |
| 2 1 3 1 | 22 48 1 2 | 101 103 | 38217 | -0.024885 |
| 2 1 3 1 | 23 48 1 2 | 102 103 | 38218 | 0.013544 |
| 2 1 3 1 | 25 48 1 2 | 104 103 | 38220 | -0.013122 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.044535 |
| 2 1 3 1 | 12 55 1 3 | 91 165 | 45027 | -0.034575 |
| 2 1 3 1 | 13 55 1 3 | 92 165 | 45028 | 0.031798 |
| 2 1 3 1 | 15 55 1 3 | 94 165 | 45030 | -0.026182 |
| 2 1 3 1 | 17 55 1 3 | 96 165 | 45032 | 0.014364 |
| 2 1 3 1 | 20 55 1 3 | 99 165 | 45035 | -0.012512 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | 45167 | 0.015448 |
| 4 2 1 2 | 13 2 1 1 | 13 167 | 45169 | -0.010349 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | 45171 | 0.012070 |
| 3 2 2 2 | 25 1 1 1 | 73 166 | 45119 | 0.010344 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | -0.022396 |
| 3 2 2 2 | 19 2 1 1 | 67 167 | 45223 | -0.024890 |
| 3 2 2 2 | 20 2 1 1 | 68 167 | 45224 | 0.013547 |
| 3 2 2 2 | 22 2 1 1 | 70 167 | 45226 | -0.013125 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | -0.024539 |
| 2 2 3 2 | 19 2 1 1 | 98 167 | 45254 | -0.024972 |
| 2 2 3 2 | 20 2 1 1 | 99 167 | 45255 | 0.015689 |
| 2 2 3 2 | 22 2 1 1 | 101 167 | 45257 | -0.015036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.194835
Printed all double excitations greater than 0.009031
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 103842
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 80
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4782745083 13.0145114020
2 0.5948672864 16.1871622829
3 0.6083964473 16.5553094800
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.923565484497217
@@ 4 2 -123.806972706399449
@@ 4 3 -123.793443545434201
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5062 %
Double Excitation Contribution (+/-): 0.0722 % / 0.4216 %
||T1||/||T2|| : 14.1950
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 33 | | 0.986613 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.027674 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | 0.021432 |
| 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | -0.017908 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.017914 |
| 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | 0.015675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.199506
Printed all double excitations greater than 0.014055
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5707 %
Double Excitation Contribution (+/-): 0.3806 % / 1.0487 %
||T1||/||T2|| : 8.3045
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 | 80 | | 0.566785 |
| 2 3 | 2 1 | 81 | | 0.373980 |
| 3 2 | 1 1 | 49 | | 0.566807 |
| 3 2 | 2 1 | 50 | | 0.373987 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.005551 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.005519 |
| 4 2 2 1 | 4 1 1 3 | 97 63 | (-) 10265 | 0.006073 |
| 4 2 2 1 | 4 2 1 3 | 97 64 | (-) 10429 | 0.006003 |
| 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | -0.008820 |
| 1 2 3 1 | 40 2 1 3 | 149 64 | (-) 10481 | -0.007675 |
| 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | 0.008818 |
| 3 1 1 2 | 2 1 3 1 | 64 94 | (-) 15316 | 0.007675 |
| 3 1 1 2 | 1 20 3 1 | 63 113 | (-) 18431 | 0.006075 |
| 3 1 1 2 | 2 20 3 1 | 64 113 | (-) 18432 | 0.006003 |
| 4 1 1 1 | 11 45 1 2 | 11 100 | (+) 37797 | -0.005003 |
| 4 1 1 1 | 11 45 1 2 | 11 100 | (-) 37797 | 0.005600 |
| 4 1 1 1 | 2 45 2 2 | 18 100 | (-) 37804 | -0.005325 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | -0.006335 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | 0.006444 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | -0.008049 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | 0.004833 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | (-) 37907 | -0.004879 |
| 4 1 1 1 | 12 46 1 2 | 12 101 | (+) 37908 | 0.007892 |
| 4 1 1 1 | 12 46 1 2 | 12 101 | (-) 37908 | -0.008129 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | 0.006048 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | -0.004816 |
| 4 1 1 1 | 2 46 2 2 | 18 101 | (-) 37914 | 0.005210 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | (+) 38130 | 0.007308 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | (-) 38130 | -0.007736 |
| 4 1 1 1 | 16 48 1 2 | 16 103 | (+) 38132 | -0.007605 |
| 4 1 1 1 | 16 48 1 2 | 16 103 | (-) 38132 | 0.005177 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | (+) 38134 | 0.005482 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | (-) 38134 | -0.006136 |
| 4 1 1 1 | 5 48 2 2 | 21 103 | (+) 38137 | 0.006162 |
| 4 1 1 1 | 8 54 1 3 | 8 164 | (+) 44834 | -0.005004 |
| 4 1 1 1 | 8 54 1 3 | 8 164 | (-) 44834 | 0.005602 |
| 4 1 1 1 | 15 54 1 3 | 15 164 | (-) 44841 | -0.005325 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | -0.006339 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | 0.006450 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | -0.008052 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | 0.004835 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | (-) 44944 | -0.004880 |
| 4 1 1 1 | 9 55 1 3 | 9 165 | (+) 44945 | 0.007892 |
| 4 1 1 1 | 9 55 1 3 | 9 165 | (-) 44945 | -0.008129 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | 0.006047 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | -0.004815 |
| 4 1 1 1 | 15 55 1 3 | 15 165 | (-) 44951 | 0.005210 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | (+) 37848 | -0.006150 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | (-) 37848 | 0.006587 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (+) 37850 | -0.006326 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | 0.007333 |
| 3 1 2 1 | 18 45 1 2 | 66 100 | (+) 37852 | -0.005347 |
| 3 1 2 1 | 18 45 1 2 | 66 100 | (-) 37852 | 0.005767 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (+) 37855 | 0.008876 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | -0.009612 |
| 3 1 2 1 | 24 45 1 2 | 72 100 | (+) 37858 | 0.005115 |
| 3 1 2 1 | 24 45 1 2 | 72 100 | (-) 37858 | -0.005242 |
| 3 1 2 1 | 29 45 1 2 | 77 100 | (+) 37863 | 0.006557 |
| 3 1 2 1 | 29 45 1 2 | 77 100 | (-) 37863 | -0.007113 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.018081 |
| 3 1 2 1 | 15 46 1 2 | 63 101 | (-) 37959 | 0.014629 |
| 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | -0.014907 |
| 3 1 2 1 | 18 46 1 2 | 66 101 | (-) 37962 | 0.012636 |
| 3 1 2 1 | 20 46 1 2 | 68 101 | (-) 37964 | -0.007057 |
| 3 1 2 1 | 23 46 1 2 | 71 101 | (-) 37967 | 0.006071 |
| 3 1 2 1 | 28 47 1 2 | 76 102 | (-) 38082 | -0.005377 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | 0.009812 |
| 3 1 2 1 | 22 48 1 2 | 70 103 | (-) 38186 | 0.010397 |
| 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | -0.007835 |
| 3 1 2 1 | 25 48 1 2 | 73 103 | (-) 38189 | 0.007464 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | (+) 44885 | -0.006149 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | (-) 44885 | 0.006586 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (+) 44887 | -0.006325 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | 0.007331 |
| 3 1 2 1 | 15 54 1 3 | 63 164 | (+) 44889 | -0.005346 |
| 3 1 2 1 | 15 54 1 3 | 63 164 | (-) 44889 | 0.005766 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (+) 44892 | 0.008877 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | -0.009613 |
| 3 1 2 1 | 21 54 1 3 | 69 164 | (+) 44895 | 0.005116 |
| 3 1 2 1 | 21 54 1 3 | 69 164 | (-) 44895 | -0.005243 |
| 3 1 2 1 | 26 54 1 3 | 74 164 | (+) 44900 | 0.006558 |
| 3 1 2 1 | 26 54 1 3 | 74 164 | (-) 44900 | -0.007113 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.015784 |
| 3 1 2 1 | 12 55 1 3 | 60 165 | (-) 44996 | 0.013135 |
| 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | -0.013072 |
| 3 1 2 1 | 15 55 1 3 | 63 165 | (-) 44999 | 0.010579 |
| 3 1 2 1 | 17 55 1 3 | 65 165 | (-) 45001 | -0.006450 |
| 3 1 2 1 | 20 55 1 3 | 68 165 | (-) 45004 | 0.005107 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.015784 |
| 2 1 3 1 | 15 46 1 2 | 94 101 | (-) 37990 | 0.013138 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | 0.011700 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | -0.013075 |
| 2 1 3 1 | 18 46 1 2 | 97 101 | (+) 37993 | -0.009680 |
| 2 1 3 1 | 18 46 1 2 | 97 101 | (-) 37993 | 0.010579 |
| 2 1 3 1 | 20 46 1 2 | 99 101 | (+) 37995 | 0.007518 |
| 2 1 3 1 | 20 46 1 2 | 99 101 | (-) 37995 | -0.006449 |
| 2 1 3 1 | 23 46 1 2 | 102 101 | (-) 37998 | 0.005106 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | 0.008672 |
| 2 1 3 1 | 22 48 1 2 | 101 103 | (-) 38217 | 0.010325 |
| 2 1 3 1 | 23 48 1 2 | 102 103 | (+) 38218 | 0.005841 |
| 2 1 3 1 | 23 48 1 2 | 102 103 | (-) 38218 | -0.006707 |
| 2 1 3 1 | 25 48 1 2 | 104 103 | (-) 38220 | 0.006451 |
| 2 1 3 1 | 27 48 1 2 | 106 103 | (+) 38222 | 0.005318 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.018080 |
| 2 1 3 1 | 12 55 1 3 | 91 165 | (-) 45027 | 0.014626 |
| 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | -0.014904 |
| 2 1 3 1 | 15 55 1 3 | 94 165 | (-) 45030 | 0.012636 |
| 2 1 3 1 | 17 55 1 3 | 96 165 | (-) 45032 | -0.007058 |
| 2 1 3 1 | 20 55 1 3 | 99 165 | (-) 45035 | 0.006072 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | (+) 45167 | 0.007311 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | (-) 45167 | -0.007738 |
| 4 2 1 2 | 13 2 1 1 | 13 167 | (+) 45169 | -0.007606 |
| 4 2 1 2 | 13 2 1 1 | 13 167 | (-) 45169 | 0.005177 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | (+) 45171 | 0.005482 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | (-) 45171 | -0.006136 |
| 4 2 1 2 | 2 2 2 1 | 18 167 | (+) 45174 | 0.006161 |
| 3 2 2 2 | 25 1 1 1 | 73 166 | (-) 45119 | -0.005377 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | 0.008673 |
| 3 2 2 2 | 19 2 1 1 | 67 167 | (-) 45223 | 0.010324 |
| 3 2 2 2 | 20 2 1 1 | 68 167 | (-) 45224 | -0.006707 |
| 3 2 2 2 | 22 2 1 1 | 70 167 | (-) 45226 | 0.006451 |
| 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | -0.011697 |
| 3 2 2 2 | 26 4 1 1 | 74 169 | (+) 45450 | -0.005841 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | 0.009812 |
| 2 2 3 2 | 19 2 1 1 | 98 167 | (-) 45254 | 0.010397 |
| 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | -0.007836 |
| 2 2 3 2 | 22 2 1 1 | 101 167 | (-) 45257 | 0.007464 |
| 2 2 3 2 | 8 8 1 1 | 87 173 | (+) 45903 | 0.009680 |
| 2 2 3 2 | 22 12 1 1 | 101 177 | (+) 46357 | -0.007519 |
| 2 2 3 2 | 23 12 1 1 | 102 177 | (+) 46358 | -0.005318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.198566
Printed all double excitations greater than 0.004782
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3379 %
Double Excitation Contribution (+/-): 0.4199 % / 1.2423 %
||T1||/||T2|| : 7.6918
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 | 80 | | -0.582720 |
| 2 3 | 2 1 | 81 | | -0.362943 |
| 3 2 | 1 1 | 49 | | 0.582951 |
| 3 2 | 2 1 | 50 | | 0.363045 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.017498 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.012329 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.012306 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | -0.008106 |
| 4 2 2 1 | 4 1 1 3 | 97 63 | (-) 10265 | 0.006543 |
| 4 2 2 1 | 4 2 1 3 | 97 64 | (-) 10429 | 0.006240 |
| 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | 0.006542 |
| 1 2 3 1 | 40 2 1 3 | 149 64 | (-) 10481 | 0.006238 |
| 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | 0.006542 |
| 3 1 1 2 | 2 1 3 1 | 64 94 | (-) 15316 | 0.006240 |
| 3 1 1 2 | 1 20 3 1 | 63 113 | (-) 18431 | -0.006542 |
| 3 1 1 2 | 2 20 3 1 | 64 113 | (-) 18432 | -0.006238 |
| 4 1 1 1 | 11 45 1 2 | 11 100 | (+) 37797 | -0.005217 |
| 4 1 1 1 | 11 45 1 2 | 11 100 | (-) 37797 | 0.005846 |
| 4 1 1 1 | 2 45 2 2 | 18 100 | (-) 37804 | -0.005532 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | -0.006800 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | 0.007064 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | -0.008457 |
| 4 1 1 1 | 12 46 1 2 | 12 101 | (+) 37908 | 0.008405 |
| 4 1 1 1 | 12 46 1 2 | 12 101 | (-) 37908 | -0.008729 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | 0.006269 |
| 4 1 1 1 | 2 46 2 2 | 18 101 | (-) 37914 | 0.005472 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | (+) 38130 | 0.007456 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | (-) 38130 | -0.007867 |
| 4 1 1 1 | 16 48 1 2 | 16 103 | (+) 38132 | -0.007672 |
| 4 1 1 1 | 16 48 1 2 | 16 103 | (-) 38132 | 0.005272 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | (+) 38134 | 0.005443 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | (-) 38134 | -0.006158 |
| 4 1 1 1 | 5 48 2 2 | 21 103 | (+) 38137 | 0.006128 |
| 4 1 1 1 | 8 54 1 3 | 8 164 | (+) 44834 | 0.005216 |
| 4 1 1 1 | 8 54 1 3 | 8 164 | (-) 44834 | -0.005845 |
| 4 1 1 1 | 15 54 1 3 | 15 164 | (-) 44841 | 0.005531 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | 0.006798 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | -0.007063 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | 0.008456 |
| 4 1 1 1 | 9 55 1 3 | 9 165 | (+) 44945 | -0.008403 |
| 4 1 1 1 | 9 55 1 3 | 9 165 | (-) 44945 | 0.008727 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | -0.006267 |
| 4 1 1 1 | 15 55 1 3 | 15 165 | (-) 44951 | -0.005469 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | (+) 37848 | -0.006457 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | (-) 37848 | 0.006925 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (+) 37850 | -0.006662 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | 0.007700 |
| 3 1 2 1 | 18 45 1 2 | 66 100 | (+) 37852 | -0.005587 |
| 3 1 2 1 | 18 45 1 2 | 66 100 | (-) 37852 | 0.006056 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (+) 37855 | 0.009294 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | -0.010043 |
| 3 1 2 1 | 24 45 1 2 | 72 100 | (+) 37858 | 0.005325 |
| 3 1 2 1 | 24 45 1 2 | 72 100 | (-) 37858 | -0.005469 |
| 3 1 2 1 | 29 45 1 2 | 77 100 | (+) 37863 | 0.006840 |
| 3 1 2 1 | 29 45 1 2 | 77 100 | (-) 37863 | -0.007413 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.021867 |
| 3 1 2 1 | 15 46 1 2 | 63 101 | (-) 37959 | 0.016913 |
| 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | -0.016039 |
| 3 1 2 1 | 18 46 1 2 | 66 101 | (-) 37962 | 0.013406 |
| 3 1 2 1 | 20 46 1 2 | 68 101 | (-) 37964 | -0.007433 |
| 3 1 2 1 | 23 46 1 2 | 71 101 | (-) 37967 | 0.006348 |
| 3 1 2 1 | 28 47 1 2 | 76 102 | (-) 38082 | -0.005272 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | 0.011816 |
| 3 1 2 1 | 22 48 1 2 | 70 103 | (-) 38186 | 0.011527 |
| 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | -0.008011 |
| 3 1 2 1 | 25 48 1 2 | 73 103 | (-) 38189 | 0.007494 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | (+) 44885 | 0.006455 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | (-) 44885 | -0.006922 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (+) 44887 | 0.006658 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | -0.007696 |
| 3 1 2 1 | 15 54 1 3 | 63 164 | (+) 44889 | 0.005584 |
| 3 1 2 1 | 15 54 1 3 | 63 164 | (-) 44889 | -0.006053 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (+) 44892 | -0.009290 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | 0.010039 |
| 3 1 2 1 | 21 54 1 3 | 69 164 | (+) 44895 | -0.005323 |
| 3 1 2 1 | 21 54 1 3 | 69 164 | (-) 44895 | 0.005467 |
| 3 1 2 1 | 26 54 1 3 | 74 164 | (+) 44900 | -0.006839 |
| 3 1 2 1 | 26 54 1 3 | 74 164 | (-) 44900 | 0.007412 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.017114 |
| 3 1 2 1 | 12 55 1 3 | 60 165 | (-) 44996 | -0.014256 |
| 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | 0.013711 |
| 3 1 2 1 | 15 55 1 3 | 63 165 | (-) 44999 | -0.010860 |
| 3 1 2 1 | 17 55 1 3 | 65 165 | (-) 45001 | 0.006528 |
| 3 1 2 1 | 20 55 1 3 | 68 165 | (-) 45004 | -0.005294 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.017119 |
| 2 1 3 1 | 15 46 1 2 | 94 101 | (-) 37990 | 0.014262 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | 0.012878 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | -0.013719 |
| 2 1 3 1 | 18 46 1 2 | 97 101 | (+) 37993 | -0.010379 |
| 2 1 3 1 | 18 46 1 2 | 97 101 | (-) 37993 | 0.010865 |
| 2 1 3 1 | 20 46 1 2 | 99 101 | (+) 37995 | 0.008209 |
| 2 1 3 1 | 20 46 1 2 | 99 101 | (-) 37995 | -0.006530 |
| 2 1 3 1 | 23 46 1 2 | 102 101 | (-) 37998 | 0.005296 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | 0.009166 |
| 2 1 3 1 | 22 48 1 2 | 101 103 | (-) 38217 | 0.011451 |
| 2 1 3 1 | 23 48 1 2 | 102 103 | (+) 38218 | 0.006086 |
| 2 1 3 1 | 23 48 1 2 | 102 103 | (-) 38218 | -0.006583 |
| 2 1 3 1 | 25 48 1 2 | 104 103 | (-) 38220 | 0.006524 |
| 2 1 3 1 | 27 48 1 2 | 106 103 | (+) 38222 | 0.005675 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.021861 |
| 2 1 3 1 | 12 55 1 3 | 91 165 | (-) 45027 | -0.016906 |
| 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | 0.016031 |
| 2 1 3 1 | 15 55 1 3 | 94 165 | (-) 45030 | -0.013400 |
| 2 1 3 1 | 17 55 1 3 | 96 165 | (-) 45032 | 0.007431 |
| 2 1 3 1 | 20 55 1 3 | 99 165 | (-) 45035 | -0.006346 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | (+) 45167 | -0.007455 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | (-) 45167 | 0.007866 |
| 4 2 1 2 | 13 2 1 1 | 13 167 | (+) 45169 | 0.007670 |
| 4 2 1 2 | 13 2 1 1 | 13 167 | (-) 45169 | -0.005271 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | (+) 45171 | -0.005441 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | (-) 45171 | 0.006156 |
| 4 2 1 2 | 2 2 2 1 | 18 167 | (+) 45174 | -0.006127 |
| 3 2 2 2 | 25 1 1 1 | 73 166 | (-) 45119 | 0.005271 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | -0.009165 |
| 3 2 2 2 | 19 2 1 1 | 67 167 | (-) 45223 | -0.011449 |
| 3 2 2 2 | 20 2 1 1 | 68 167 | (-) 45224 | 0.006583 |
| 3 2 2 2 | 22 2 1 1 | 70 167 | (-) 45226 | -0.006524 |
| 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | 0.012873 |
| 3 2 2 2 | 26 4 1 1 | 74 169 | (+) 45450 | 0.006087 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | -0.011816 |
| 2 2 3 2 | 19 2 1 1 | 98 167 | (-) 45254 | -0.011526 |
| 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | 0.008010 |
| 2 2 3 2 | 22 2 1 1 | 101 167 | (-) 45257 | -0.007493 |
| 2 2 3 2 | 8 8 1 1 | 87 173 | (+) 45903 | -0.010373 |
| 2 2 3 2 | 22 12 1 1 | 101 177 | (+) 46357 | 0.008207 |
| 2 2 3 2 | 23 12 1 1 | 102 177 | (+) 46358 | 0.005674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198331
Printed all double excitations greater than 0.005157
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 227
Number of t2 amplitudes : 59043
Total number of amplitudes in ccsd : 59270
Iter. 1: Coupled cluster RSTAR energy : -124.4018399927544607
Iter. 1: Coupled cluster CCSD energy : -124.4012894222410637
Iter. 2: Coupled cluster CCSD energy : -124.4083919126776294
Iter. 3: Coupled cluster CCSD energy : -124.4084477260543622
Iter. 4: Coupled cluster CCSD energy : -124.4081714321444991
Iter. 5: Coupled cluster CCSD energy : -124.4082058438879841
Iter. 6: Coupled cluster CCSD energy : -124.4081994767162769
Iter. 7: Coupled cluster CCSD energy : -124.4081995906882412
Iter. 8: Coupled cluster CCSD energy : -124.4081999049238902
Iter. 9: Coupled cluster CCSD energy : -124.4081999758510335
Iter. 10: Coupled cluster CCSD energy : -124.4081999592305579
Iter. 11: Coupled cluster CCSD energy : -124.4081999658902618
CCSD energy converged to within 0.10D-07 is -124.408199965890
Final 2-norm of the CC vector function: 6.48450941D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0561619549
Total RSTAR energy: -124.4018399928
Total CCSD energy: -124.4081999659
+--------------------------------------------+
! 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: 59270
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 0.3015422482 8.2053819713
2 0.3468255570 9.4376034844
3 0.4994149703 13.5897726374
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.106657717689004
@@ 1 2 -124.061374408923768
@@ 1 3 -123.908784995578827
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4985 %
Double Excitation Contribution : 4.5015 %
||T1||/||T2|| : 4.6059
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 | 111 | | 0.950504 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.092570 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.052081 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.070201 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.067867 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | -0.049869 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.044806 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.044806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.195447
Printed all double excitations greater than 0.042434
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1574 %
Double Excitation Contribution : 4.8426 %
||T1||/||T2|| : 4.4328
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 112 | | 0.949383 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.091357 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | -0.093637 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | -0.058166 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | 0.067484 |
| 1 1 1 1 | 8 2 3 3 | 118 112 | 7015 | -0.046166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.195097
Printed all double excitations greater than 0.044012
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.5898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3473 %
Double Excitation Contribution : 7.6527 %
||T1||/||T2|| : 3.4738
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 113 | | 0.946740 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | -0.085469 |
| 1 1 1 1 | 6 3 3 3 | 116 113 | 6783 | 0.056021 |
| 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | 0.080050 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | 0.107499 |
| 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | 0.080050 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.107499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.192195
Printed all double excitations greater than 0.055327
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118313
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 0.2747630328 7.4766824525
2 0.3181240732 8.6565963813
3 0.4666100874 12.6971063654
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.133436933081512
@@ 1 2 -124.090075892727867
@@ 1 3 -123.941589878456554
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1310 %
Double Excitation Contribution (+/-): 0.1178 % / 0.7512 %
||T1||/||T2|| : 10.6807
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 | 111 | | 0.949798 |
| 1 1 | 3 3 | 113 | | -0.214752 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.030012 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.026486 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | -0.023771 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.027063 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.020749 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.020749 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.199129
Printed all double excitations greater than 0.018644
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6566 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2014 %
Double Excitation Contribution (+/-): 0.0584 % / 0.7402 %
||T1||/||T2|| : 11.1456
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 112 | | 0.968020 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.041147 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.026353 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | -0.022910 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.027103 |
| 1 1 1 1 | 8 2 3 3 | 118 112 | (-) 7015 | -0.021339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.199200
Printed all double excitations greater than 0.017873
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9178 %
Double Excitation Contribution (+/-): 0.1237 % / 0.9585 %
||T1||/||T2|| : 9.5608
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 | 111 | | 0.232989 |
| 1 1 | 3 3 | 113 | | 0.938221 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.051083 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.025420 |
| 1 1 1 1 | 5 3 3 3 | 115 113 | (-) 6668 | -0.021274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.198915
Printed all double excitations greater than 0.020805
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
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 0.2617006918 7.1212380732
2 0.3835790336 10.4377164591
3 0.5552817792 15.1099858390
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.146499274067480
@@ 2 2 -124.024620932255786
@@ 2 3 -123.852918186675794
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7244 %
Double Excitation Contribution : 5.2756 %
||T1||/||T2|| : 4.2374
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 | 63 | | 0.921137 |
| 2 1 | 2 3 | 64 | | 0.296372 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.090550 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.059190 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.076523 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.050566 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.054936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.194653
Printed all double excitations greater than 0.045937
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7175 %
Double Excitation Contribution : 5.2825 %
||T1||/||T2|| : 4.2344
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 | 63 | | -0.289478 |
| 2 1 | 2 3 | 64 | | 0.902688 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.086921 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.106377 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.060610 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | 14414 | 0.048581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.194646
Printed all double excitations greater than 0.045968
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.7660 %
Double Excitation Contribution : 14.2340 %
||T1||/||T2|| : 2.4547
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 3 | 65 | | 0.904919 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.089723 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.178744 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.080275 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.086892 |
| 2 1 1 1 | 12 35 2 2 | 43 90 | 14639 | -0.077445 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | 0.076659 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | -0.183634 |
| 4 1 3 1 | 1 33 1 2 | 149 88 | 14417 | 0.077694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.185220
Printed all double excitations greater than 0.075456
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
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 0.1698899484 4.6229406598
2 0.3553178289 9.6686899579
3 0.5571110130 15.1597618220
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.238310017471434
@@ 2 2 -124.052882137025975
@@ 2 3 -123.851088952903154
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4692 %
Double Excitation Contribution (+/-): 0.0626 % / 0.4682 %
||T1||/||T2|| : 13.6889
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 | 63 | | 0.787835 |
| 2 1 | 2 3 | 64 | | 0.595436 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.024314 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.018408 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.015822 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.017275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.199468
Printed all double excitations greater than 0.014572
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9049 %
Double Excitation Contribution (+/-): 0.0916 % / 1.0036 %
||T1||/||T2|| : 9.5033
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 | 63 | | -0.598603 |
| 2 1 | 2 3 | 64 | | 0.767831 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.021220 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.023095 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.022583 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | -0.022919 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.042601 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | 0.028516 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | -0.027777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198902
Printed all double excitations greater than 0.020930
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5536 %
Double Excitation Contribution (+/-): 0.1047 % / 1.3417 %
||T1||/||T2|| : 8.2545
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 3 | 65 | | 0.978278 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.024853 |
| 2 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.039557 |
| 2 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | 0.035566 |
| 2 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | -0.027655 |
| 2 1 1 1 | 16 35 2 2 | 47 90 | (-) 14643 | 0.027113 |
| 2 1 1 1 | 19 35 2 2 | 50 90 | (-) 14646 | 0.025231 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.032489 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.027915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.198548
Printed all double excitations greater than 0.024053
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
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 0.2617006918 7.1212380732
2 0.3835790336 10.4377164591
3 0.5552817792 15.1099858390
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.146499274067509
@@ 3 2 -124.024620932255942
@@ 3 3 -123.852918186675865
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7244 %
Double Excitation Contribution : 5.2756 %
||T1||/||T2|| : 4.2374
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 | 63 | | 0.921137 |
| 3 1 | 2 3 | 64 | | 0.296372 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.090550 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.059190 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.076523 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.050566 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.054936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.194653
Printed all double excitations greater than 0.045937
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7175 %
Double Excitation Contribution : 5.2825 %
||T1||/||T2|| : 4.2344
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 | 63 | | -0.289478 |
| 3 1 | 2 3 | 64 | | 0.902688 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.086921 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.106377 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.060610 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | 14414 | 0.048581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.194646
Printed all double excitations greater than 0.045968
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.7660 %
Double Excitation Contribution : 14.2340 %
||T1||/||T2|| : 2.4547
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 3 | 65 | | 0.904919 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.089723 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.178744 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.080275 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.086892 |
| 3 1 1 1 | 12 35 2 2 | 43 90 | 14639 | -0.077445 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | 0.076659 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | -0.183634 |
| 1 1 3 1 | 40 33 1 2 | 149 88 | 14417 | 0.077694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.185220
Printed all double excitations greater than 0.075456
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
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 0.1698899484 4.6229406598
2 0.3553178289 9.6686899579
3 0.5571110130 15.1597618220
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.238310017471449
@@ 3 2 -124.052882137026117
@@ 3 3 -123.851088952903282
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4692 %
Double Excitation Contribution (+/-): 0.0626 % / 0.4682 %
||T1||/||T2|| : 13.6889
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 | 63 | | 0.787835 |
| 3 1 | 2 3 | 64 | | 0.595436 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.024314 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.018408 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.015822 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.017275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.199468
Printed all double excitations greater than 0.014572
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9049 %
Double Excitation Contribution (+/-): 0.0916 % / 1.0036 %
||T1||/||T2|| : 9.5033
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 | 63 | | -0.598603 |
| 3 1 | 2 3 | 64 | | 0.767831 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.021220 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.023095 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.022583 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | -0.022919 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.042601 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | 0.028516 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | -0.027777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198902
Printed all double excitations greater than 0.020930
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5536 %
Double Excitation Contribution (+/-): 0.1047 % / 1.3417 %
||T1||/||T2|| : 8.2545
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 3 | 65 | | 0.978278 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.024853 |
| 3 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.039557 |
| 3 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | 0.035566 |
| 3 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | -0.027655 |
| 3 1 1 1 | 16 35 2 2 | 47 90 | (-) 14643 | 0.027113 |
| 3 1 1 1 | 19 35 2 2 | 50 90 | (-) 14646 | 0.025231 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.032489 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.027915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.198548
Printed all double excitations greater than 0.024053
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 51976
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 0.4596473558 12.5076407997
2 0.5596199969 15.2280347482
3 0.6103520274 16.6085235216
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.948552610092605
@@ 4 2 -123.848579968952677
@@ 4 3 -123.797847938466646
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5076 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 64.2041 %
Double Excitation Contribution : 35.7959 %
||T1||/||T2|| : 1.3393
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 33 | | 0.788766 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.340478 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.288437 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.288437 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.206383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.160255
Printed all double excitations greater than 0.119659
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 46.0247 %
Double Excitation Contribution : 53.9753 %
||T1||/||T2|| : 0.9234
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 | 80 | | 0.224322 |
| 3 2 | 1 1 | 49 | | 0.224322 |
| 4 1 | 1 3 | 33 | | 0.561648 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.431962 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.351850 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.351850 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | 0.187710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9410
Printed all single excitations greater than 0.135683
Printed all double excitations greater than 0.146936
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.6085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5409 %
Double Excitation Contribution : 7.4591 %
||T1||/||T2|| : 3.5223
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 | 80 | | 0.560098 |
| 2 3 | 2 1 | 81 | | 0.356594 |
| 3 2 | 1 1 | 49 | | -0.560098 |
| 3 2 | 2 1 | 50 | | -0.356594 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.100927 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.100927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9498
Printed all single excitations greater than 0.192396
Printed all double excitations greater than 0.054623
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 103842
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 0.4775997919 12.9961514368
2 0.5055795786 13.7575201632
3 0.5944028010 16.1745229945
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.930600173958751
@@ 4 2 -123.902620387245349
@@ 4 3 -123.813797164852218
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8899 %
Double Excitation Contribution (+/-): 0.0846 % / 1.0256 %
||T1||/||T2|| : 9.4382
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 33 | | 0.984605 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.022580 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.022580 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.042054 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | 0.032777 |
| 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | -0.031043 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.027884 |
| 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | 0.027122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.198887
Printed all double excitations greater than 0.021073
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.0864 %
Double Excitation Contribution (+/-): 0.4883 % / 78.4252 %
||T1||/||T2|| : 0.5169
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 | 80 | | 0.264630 |
| 2 3 | 2 1 | 81 | | 0.178854 |
| 3 2 | 1 1 | 49 | | -0.264630 |
| 3 2 | 2 1 | 50 | | -0.178854 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.517269 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.438842 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.438842 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | 0.297211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.091840
Printed all double excitations greater than 0.177667
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9667 %
Double Excitation Contribution (+/-): 0.3614 % / 1.6719 %
||T1||/||T2|| : 6.9412
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 | 80 | | 0.559970 |
| 2 3 | 2 1 | 81 | | 0.377845 |
| 3 2 | 1 1 | 49 | | 0.559970 |
| 3 2 | 2 1 | 50 | | 0.377845 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.042541 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.042541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.197956
Printed all double excitations greater than 0.028519
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 227
Number of t2 amplitudes : 59043
Total number of amplitudes in ccsd : 59270
Iter. 1: Coupled cluster RSTAR energy : -124.4081999658902618
Iter. 1: Coupled cluster CC3 energy : -124.4191653175068240
Iter. 2: Coupled cluster CC3 energy : -124.4190395853677842
Iter. 3: Coupled cluster CC3 energy : -124.4194207993189423
Iter. 4: Coupled cluster CC3 energy : -124.4195047156953251
Iter. 5: Coupled cluster CC3 energy : -124.4194905954625625
Iter. 6: Coupled cluster CC3 energy : -124.4194915580675769
Iter. 7: Coupled cluster CC3 energy : -124.4194919573611315
Iter. 8: Coupled cluster CC3 energy : -124.4194918051298941
Iter. 9: Coupled cluster CC3 energy : -124.4194918123233009
CC3 energy converged to within 0.10D-07 is -124.419491812323
Final 2-norm of the CC vector function: 6.87783020D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0561619549
Total RSTAR energy: -124.4081999659
Total CC3 energy: -124.4194918123
+--------------------------------------------+
! 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: 59270
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.499415
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2974540297 8.0941358880
2 0.3447535686 9.3812218131
3 0.4929139877 13.4128719009
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.122037782585892
@@ 1 2 -124.074738243718073
@@ 1 3 -123.926577824656675
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6768 %
Double Excitation Contribution : 5.3232 %
||T1||/||T2|| : 4.2173
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 | 111 | | 0.945300 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.102444 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.052067 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.072121 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.074830 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | -0.049619 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.053962 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.053962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.194604
Printed all double excitations greater than 0.046144
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5533 %
Double Excitation Contribution : 5.4467 %
||T1||/||T2|| : 4.1665
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 112 | | 0.946943 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.096299 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | -0.096294 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | -0.059894 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | 0.068605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.194477
Printed all double excitations greater than 0.046677
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4129 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.8911 %
Double Excitation Contribution : 17.1089 %
||T1||/||T2|| : 2.2011
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 113 | | 0.895464 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | -0.084086 |
| 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | 0.145635 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | 0.201560 |
| 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | 0.145635 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.201560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.182089
Printed all double excitations greater than 0.082726
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.492914
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.297467 8.094481
2 0.344760 9.381409
3 0.492933 13.413384
Converged root to diff. -0.000019 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -123.926558988008637
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6768 %
Double Excitation Contribution : 5.3232 %
||T1||/||T2|| : 4.2173
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 | 111 | | 0.945304 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.102444 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.052070 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.072122 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.074830 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | -0.049619 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.053961 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.053961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.194604
Printed all double excitations greater than 0.046144
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5533 %
Double Excitation Contribution : 5.4467 %
||T1||/||T2|| : 4.1665
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 112 | | 0.946944 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.096299 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | -0.096294 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | -0.059894 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | 0.068605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.194477
Printed all double excitations greater than 0.046676
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4134 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.8911 %
Double Excitation Contribution : 17.1089 %
||T1||/||T2|| : 2.2011
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 113 | | 0.895463 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | -0.084086 |
| 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | 0.145635 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | 0.201561 |
| 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | 0.145635 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.201561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.182089
Printed all double excitations greater than 0.082726
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= 0.344760
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.297839 8.104623
2 0.344955 9.386692
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= 0.344955
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.297839 8.104614
2 0.344954 9.386687
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.074537407916779
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7282 %
Double Excitation Contribution : 5.2718 %
||T1||/||T2|| : 4.2390
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 | 111 | | 0.945652 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.101752 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.052026 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.072002 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.074410 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | -0.049652 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.053432 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.053432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.194657
Printed all double excitations greater than 0.045921
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5855 %
Double Excitation Contribution : 5.4145 %
||T1||/||T2|| : 4.1796
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 112 | | 0.947071 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.095946 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | -0.096102 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | -0.059799 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | 0.068543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.194510
Printed all double excitations greater than 0.046538
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.297839
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.297949 8.107610
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.297949
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.297949 8.107605
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.121542806705378
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1076 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7423 %
Double Excitation Contribution : 5.2577 %
||T1||/||T2|| : 4.2450
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 | 111 | | 0.945729 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.101553 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.052006 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.071988 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.074295 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | -0.049667 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.053286 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.053286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.194671
Printed all double excitations greater than 0.045859
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118313
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.466610
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2714654419 7.3869504385
2 0.3169788290 8.6254327032
3 0.4637739096 12.6199300403
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.148026370449699
@@ 1 2 -124.102512983291305
@@ 1 3 -123.955717902739025
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9559 %
Double Excitation Contribution (+/-): 0.1512 % / 0.8929 %
||T1||/||T2|| : 9.7351
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 | 111 | | 0.951295 |
| 1 1 | 3 3 | 113 | | -0.210409 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.032376 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.028262 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | -0.024715 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.027629 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.024961 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.024961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.198953
Printed all double excitations greater than 0.020437
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0884 %
Double Excitation Contribution (+/-): 0.0729 % / 0.8387 %
||T1||/||T2|| : 10.4256
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 112 | | 0.970041 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.043644 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.026774 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | -0.024497 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.027486 |
| 1 1 1 1 | 8 2 3 3 | 118 112 | (-) 7015 | -0.021395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.199086
Printed all double excitations greater than 0.019096
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7033 %
Double Excitation Contribution (+/-): 0.1546 % / 1.1421 %
||T1||/||T2|| : 8.7245
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 | 111 | | 0.222161 |
| 1 1 | 3 3 | 113 | | 0.940736 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.055560 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.026363 |
| 1 1 1 1 | 5 3 3 3 | 115 113 | (-) 6668 | -0.023161 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.198699
Printed all double excitations greater than 0.022775
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.463774
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.271469 7.387057
2 0.316980 8.625476
3 0.463777 12.620007
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -123.955715090762865
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9559 %
Double Excitation Contribution (+/-): 0.1512 % / 0.8929 %
||T1||/||T2|| : 9.7352
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 | 111 | | 0.951293 |
| 1 1 | 3 3 | 113 | | -0.210412 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.032376 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.028262 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | -0.024714 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.027629 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.024961 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.024961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.198953
Printed all double excitations greater than 0.020437
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0884 %
Double Excitation Contribution (+/-): 0.0729 % / 0.8387 %
||T1||/||T2|| : 10.4255
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 112 | | 0.970039 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.043644 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.026774 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | -0.024497 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.027486 |
| 1 1 1 1 | 8 2 3 3 | 118 112 | (-) 7015 | -0.021395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.199086
Printed all double excitations greater than 0.019096
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6200 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7033 %
Double Excitation Contribution (+/-): 0.1546 % / 1.1421 %
||T1||/||T2|| : 8.7245
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 | 111 | | 0.222167 |
| 1 1 | 3 3 | 113 | | 0.940735 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.055560 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.026363 |
| 1 1 1 1 | 5 3 3 3 | 115 113 | (-) 6668 | -0.023161 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.198699
Printed all double excitations greater than 0.022775
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= 0.316980
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.271783 7.395588
2 0.317138 8.629766
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= 0.317138
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.271783 7.395583
2 0.317138 8.629764
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.102353822044833
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9653 %
Double Excitation Contribution (+/-): 0.1496 % / 0.8851 %
||T1||/||T2|| : 9.7799
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 | 111 | | 0.951210 |
| 1 1 | 3 3 | 113 | | -0.210646 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.032205 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.028167 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | -0.024672 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.027611 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.024730 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.024730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.198963
Printed all double excitations greater than 0.020344
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0941 %
Double Excitation Contribution (+/-): 0.0722 % / 0.8336 %
||T1||/||T2|| : 10.4590
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 112 | | 0.969932 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.043492 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.026753 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | -0.024417 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.027448 |
| 1 1 1 1 | 8 2 3 3 | 118 112 | (-) 7015 | -0.021399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.199092
Printed all double excitations greater than 0.019035
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.271783
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.271871 7.397979
Converged root to diff. -0.000088 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.147621067570427
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9675 %
Double Excitation Contribution (+/-): 0.1491 % / 0.8834 %
||T1||/||T2|| : 9.7904
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 | 111 | | 0.951216 |
| 1 1 | 3 3 | 113 | | -0.210675 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.032166 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.028131 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | -0.024651 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.027608 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.024687 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.024687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.198965
Printed all double excitations greater than 0.020322
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.555282
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2592990177 7.0558851949
2 0.3812816491 10.3752014457
3 0.5477415528 14.9048058416
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.160192794659167
@@ 2 2 -124.038210163230531
@@ 2 3 -123.871750259499862
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9990 %
Double Excitation Contribution : 6.0010 %
||T1||/||T2|| : 3.9578
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 | 63 | | 0.919504 |
| 2 1 | 2 3 | 64 | | 0.289273 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.100374 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.061144 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.080625 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.054328 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.055887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.193906
Printed all double excitations greater than 0.048994
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8394 %
Double Excitation Contribution : 6.1606 %
||T1||/||T2|| : 3.9028
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 | 63 | | -0.281900 |
| 2 1 | 2 3 | 64 | | 0.900613 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.097859 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.115521 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.063031 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | 14414 | 0.051378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.193741
Printed all double excitations greater than 0.049641
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.8274 %
Double Excitation Contribution : 24.1726 %
||T1||/||T2|| : 1.7711
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 3 | 65 | | 0.849393 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.177971 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.224918 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.105713 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | 0.166745 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | -0.226902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9456
Printed all single excitations greater than 0.174158
Printed all double excitations greater than 0.098331
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.547742
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259313 7.056255
2 0.381294 10.375543
3 0.547773 14.905666
Converged root to diff. -0.000032 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -123.871718665681172
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9995 %
Double Excitation Contribution : 6.0005 %
||T1||/||T2|| : 3.9579
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 | 63 | | 0.919504 |
| 2 1 | 2 3 | 64 | | 0.289287 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.100354 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.061157 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.080621 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.054322 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.055886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.193907
Printed all double excitations greater than 0.048992
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8394 %
Double Excitation Contribution : 6.1606 %
||T1||/||T2|| : 3.9028
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 | 63 | | -0.281894 |
| 2 1 | 2 3 | 64 | | 0.900614 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.097849 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.115526 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.063033 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | 14414 | 0.051379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.193741
Printed all double excitations greater than 0.049641
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.8457 %
Double Excitation Contribution : 24.1543 %
||T1||/||T2|| : 1.7720
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 3 | 65 | | 0.849502 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.177803 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.224808 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.105695 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | 0.166656 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | -0.226868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9456
Printed all single excitations greater than 0.174179
Printed all double excitations greater than 0.098294
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.381294
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259630 7.064891
2 0.381590 10.383599
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.381590
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259629 7.064878
2 0.381590 10.383587
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -124.037901997457226
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0439 %
Double Excitation Contribution : 5.9561 %
||T1||/||T2|| : 3.9736
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 | 63 | | 0.919661 |
| 2 1 | 2 3 | 64 | | 0.289574 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.099709 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.061019 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.080413 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.054106 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.055870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.193952
Printed all double excitations greater than 0.048810
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8952 %
Double Excitation Contribution : 6.1048 %
||T1||/||T2|| : 3.9218
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 | 63 | | -0.282097 |
| 2 1 | 2 3 | 64 | | 0.900831 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.096971 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.114963 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.062916 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | 14414 | 0.051237 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.193799
Printed all double excitations greater than 0.049416
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.259629
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259838 7.070564
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.259838
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259838 7.070556
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -124.159653670591922
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0718 %
Double Excitation Contribution : 5.9282 %
||T1||/||T2|| : 3.9835
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 | 63 | | 0.919788 |
| 2 1 | 2 3 | 64 | | 0.289683 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.099301 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.060960 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.080278 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.053974 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.055863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.193981
Printed all double excitations greater than 0.048696
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.557111
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1696531222 4.6164962894
2 0.3531039378 9.6084469176
3 0.5541518447 15.0792387556
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.249838690167394
@@ 2 2 -124.066387874519378
@@ 2 3 -123.865339967666486
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3814 %
Double Excitation Contribution (+/-): 0.0741 % / 0.5445 %
||T1||/||T2|| : 12.6750
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 | 63 | | 0.790958 |
| 2 1 | 2 3 | 64 | | 0.590841 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.027096 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.018989 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.016841 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.018718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.199380
Printed all double excitations greater than 0.015730
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7238 %
Double Excitation Contribution (+/-): 0.1179 % / 1.1584 %
||T1||/||T2|| : 8.7952
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 | 63 | | -0.593967 |
| 2 1 | 2 3 | 64 | | 0.770370 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.023842 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.023585 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | -0.022958 |
| 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | 0.024886 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.046763 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | 0.029378 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | -0.029162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.198720
Printed all double excitations greater than 0.022594
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5941 %
Double Excitation Contribution (+/-): 0.1408 % / 2.2651 %
||T1||/||T2|| : 6.3691
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 3 | 65 | | 0.974682 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.049341 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.035627 |
| 2 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.041115 |
| 2 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | 0.039357 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.056754 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.047034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.197579
Printed all double excitations greater than 0.031022
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.554152
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.169656 4.616567
2 0.353107 9.608518
3 0.554155 15.079314
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -123.865337197712861
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6166 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3814 %
Double Excitation Contribution (+/-): 0.0741 % / 0.5445 %
||T1||/||T2|| : 12.6750
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 | 63 | | 0.790956 |
| 2 1 | 2 3 | 64 | | 0.590844 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.027096 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.018988 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.016841 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.018718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.199380
Printed all double excitations greater than 0.015730
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7238 %
Double Excitation Contribution (+/-): 0.1179 % / 1.1584 %
||T1||/||T2|| : 8.7952
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 | 63 | | -0.593968 |
| 2 1 | 2 3 | 64 | | 0.770370 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.023842 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.023585 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | -0.022958 |
| 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | 0.024886 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.046763 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | 0.029378 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | -0.029162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.198720
Printed all double excitations greater than 0.022594
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5941 %
Double Excitation Contribution (+/-): 0.1408 % / 2.2651 %
||T1||/||T2|| : 6.3691
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 3 | 65 | | 0.974682 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.049340 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.035627 |
| 2 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.041115 |
| 2 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | 0.039357 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.056754 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.047034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.197579
Printed all double excitations greater than 0.031022
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= 0.353107
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.169892 4.622999
2 0.353435 9.617444
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= 0.353435
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.169892 4.622992
2 0.353434 9.617438
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -124.066057472619462
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3866 %
Double Excitation Contribution (+/-): 0.0735 % / 0.5399 %
||T1||/||T2|| : 12.7294
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 | 63 | | 0.790774 |
| 2 1 | 2 3 | 64 | | 0.591130 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.026903 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.018927 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.016797 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.018632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.199386
Printed all double excitations greater than 0.015663
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7373 %
Double Excitation Contribution (+/-): 0.1160 % / 1.1467 %
||T1||/||T2|| : 8.8428
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 | 63 | | -0.594242 |
| 2 1 | 2 3 | 64 | | 0.770245 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.023729 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.023483 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | -0.022951 |
| 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | 0.024578 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.046502 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | 0.029312 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | -0.029102 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.198733
Printed all double excitations greater than 0.022474
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.169892
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.170083 4.628195
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.170083
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.170083 4.628191
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -124.249408901342406
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3909 %
Double Excitation Contribution (+/-): 0.0730 % / 0.5361 %
||T1||/||T2|| : 12.7739
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 | 63 | | 0.790695 |
| 2 1 | 2 3 | 64 | | 0.591281 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.026754 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.018883 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.016760 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.018570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.199390
Printed all double excitations greater than 0.015609
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.555282
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2592990177 7.0558851949
2 0.3812816491 10.3752014457
3 0.5477415528 14.9048058416
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.160192794659181
@@ 3 2 -124.038210163230630
@@ 3 3 -123.871750259499834
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9990 %
Double Excitation Contribution : 6.0010 %
||T1||/||T2|| : 3.9578
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 | 63 | | 0.919504 |
| 3 1 | 2 3 | 64 | | 0.289273 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.100374 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.061144 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.080625 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.054328 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.055887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.193906
Printed all double excitations greater than 0.048994
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8394 %
Double Excitation Contribution : 6.1606 %
||T1||/||T2|| : 3.9028
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 | 63 | | -0.281900 |
| 3 1 | 2 3 | 64 | | 0.900613 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.097859 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.115521 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.063031 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | 14414 | 0.051378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.193741
Printed all double excitations greater than 0.049641
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.8274 %
Double Excitation Contribution : 24.1726 %
||T1||/||T2|| : 1.7711
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 3 | 65 | | 0.849393 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.177971 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.224918 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.105713 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | 0.166745 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | -0.226902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9456
Printed all single excitations greater than 0.174158
Printed all double excitations greater than 0.098331
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.547742
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259313 7.056255
2 0.381294 10.375543
3 0.547773 14.905666
Converged root to diff. -0.000032 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -123.871718665681158
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9995 %
Double Excitation Contribution : 6.0005 %
||T1||/||T2|| : 3.9579
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 | 63 | | 0.919504 |
| 3 1 | 2 3 | 64 | | 0.289287 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.100354 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.061157 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.080621 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.054322 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.055886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.193907
Printed all double excitations greater than 0.048992
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8394 %
Double Excitation Contribution : 6.1606 %
||T1||/||T2|| : 3.9028
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 | 63 | | -0.281894 |
| 3 1 | 2 3 | 64 | | 0.900614 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.097849 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.115526 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.063033 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | 14414 | 0.051379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.193741
Printed all double excitations greater than 0.049641
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.8457 %
Double Excitation Contribution : 24.1543 %
||T1||/||T2|| : 1.7720
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 3 | 65 | | 0.849502 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.177803 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.224808 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.105695 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | 0.166656 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | -0.226868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9456
Printed all single excitations greater than 0.174179
Printed all double excitations greater than 0.098294
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.381294
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259630 7.064891
2 0.381590 10.383599
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.381590
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259629 7.064878
2 0.381590 10.383587
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -124.037901997457325
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0439 %
Double Excitation Contribution : 5.9561 %
||T1||/||T2|| : 3.9736
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 | 63 | | 0.919661 |
| 3 1 | 2 3 | 64 | | 0.289574 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.099709 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.061019 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.080413 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.054106 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.055870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.193952
Printed all double excitations greater than 0.048810
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8952 %
Double Excitation Contribution : 6.1048 %
||T1||/||T2|| : 3.9218
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 | 63 | | -0.282097 |
| 3 1 | 2 3 | 64 | | 0.900831 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.096971 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.114963 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.062916 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | 14414 | 0.051237 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.193799
Printed all double excitations greater than 0.049416
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.259629
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259838 7.070564
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.259838
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259838 7.070556
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -124.159653670591936
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0718 %
Double Excitation Contribution : 5.9282 %
||T1||/||T2|| : 3.9835
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 | 63 | | 0.919788 |
| 3 1 | 2 3 | 64 | | 0.289683 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.099301 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.060960 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.080278 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.053974 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.055863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.193981
Printed all double excitations greater than 0.048696
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.557111
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1696531222 4.6164962894
2 0.3531039378 9.6084469176
3 0.5541518447 15.0792387556
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.249838690167408
@@ 3 2 -124.066387874519464
@@ 3 3 -123.865339967666472
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3814 %
Double Excitation Contribution (+/-): 0.0741 % / 0.5445 %
||T1||/||T2|| : 12.6750
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 | 63 | | 0.790958 |
| 3 1 | 2 3 | 64 | | 0.590841 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.027096 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.018989 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.016841 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.018718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.199380
Printed all double excitations greater than 0.015730
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7238 %
Double Excitation Contribution (+/-): 0.1179 % / 1.1584 %
||T1||/||T2|| : 8.7952
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 | 63 | | -0.593967 |
| 3 1 | 2 3 | 64 | | 0.770370 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.023842 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.023585 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | -0.022958 |
| 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.024886 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.046763 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | 0.029378 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | -0.029162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.198720
Printed all double excitations greater than 0.022594
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5941 %
Double Excitation Contribution (+/-): 0.1408 % / 2.2651 %
||T1||/||T2|| : 6.3691
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 3 | 65 | | 0.974682 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.049341 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.035627 |
| 3 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.041115 |
| 3 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | 0.039357 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.056754 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.047034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.197579
Printed all double excitations greater than 0.031022
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.554152
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.169656 4.616567
2 0.353107 9.608518
3 0.554155 15.079314
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -123.865337197712847
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6166 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3814 %
Double Excitation Contribution (+/-): 0.0741 % / 0.5445 %
||T1||/||T2|| : 12.6750
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 | 63 | | 0.790956 |
| 3 1 | 2 3 | 64 | | 0.590844 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.027096 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.018988 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.016841 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.018718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.199380
Printed all double excitations greater than 0.015730
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7238 %
Double Excitation Contribution (+/-): 0.1179 % / 1.1584 %
||T1||/||T2|| : 8.7952
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 | 63 | | -0.593968 |
| 3 1 | 2 3 | 64 | | 0.770370 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.023842 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.023585 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | -0.022958 |
| 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.024886 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.046763 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | 0.029378 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | -0.029162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.198720
Printed all double excitations greater than 0.022594
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5941 %
Double Excitation Contribution (+/-): 0.1408 % / 2.2651 %
||T1||/||T2|| : 6.3691
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 3 | 65 | | 0.974682 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.049340 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.035627 |
| 3 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.041115 |
| 3 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | 0.039357 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.056754 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.047034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.197579
Printed all double excitations greater than 0.031022
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= 0.353107
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.169892 4.622999
2 0.353435 9.617444
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= 0.353435
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.169892 4.622992
2 0.353434 9.617438
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -124.066057472619548
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3866 %
Double Excitation Contribution (+/-): 0.0735 % / 0.5399 %
||T1||/||T2|| : 12.7294
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 | 63 | | 0.790774 |
| 3 1 | 2 3 | 64 | | 0.591130 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.026903 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.018927 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.016797 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.018632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.199386
Printed all double excitations greater than 0.015663
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7373 %
Double Excitation Contribution (+/-): 0.1160 % / 1.1467 %
||T1||/||T2|| : 8.8428
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 | 63 | | -0.594242 |
| 3 1 | 2 3 | 64 | | 0.770245 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.023729 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.023483 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | -0.022951 |
| 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.024578 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.046502 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | 0.029312 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | -0.029102 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.198733
Printed all double excitations greater than 0.022474
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.169892
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.170083 4.628195
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.170083
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.170083 4.628191
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -124.249408901342420
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3909 %
Double Excitation Contribution (+/-): 0.0730 % / 0.5361 %
||T1||/||T2|| : 12.7739
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 | 63 | | 0.790695 |
| 3 1 | 2 3 | 64 | | 0.591281 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.026754 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.018883 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.016760 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.018570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.199390
Printed all double excitations greater than 0.015609
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 51976
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.610352
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4423982797 12.0382695614
2 0.5391149408 14.6700637882
3 0.6052076757 16.4685385899
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.977093532670850
@@ 4 2 -123.880376871494875
@@ 4 3 -123.814284136636331
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 46.8687 %
Double Excitation Contribution : 53.1313 %
||T1||/||T2|| : 0.9392
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 33 | | 0.667811 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.427521 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.355077 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.355077 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.246216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.136921
Printed all double excitations greater than 0.145782
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 54.4095 %
Double Excitation Contribution : 45.5905 %
||T1||/||T2|| : 1.0924
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 | 80 | | 0.153173 |
| 3 2 | 1 1 | 49 | | 0.153173 |
| 4 1 | 1 3 | 33 | | 0.691354 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.396643 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.313230 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.313230 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | 0.155615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9501
Printed all single excitations greater than 0.147526
Printed all double excitations greater than 0.135041
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.1520 %
Double Excitation Contribution : 14.8480 %
||T1||/||T2|| : 2.3948
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 | 80 | | 0.541882 |
| 2 3 | 2 1 | 81 | | 0.335588 |
| 3 2 | 1 1 | 49 | | -0.541882 |
| 3 2 | 2 1 | 50 | | -0.335588 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.188669 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.188669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9401
Printed all single excitations greater than 0.184556
Printed all double excitations greater than 0.077066
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.605208
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.442433 12.039209
2 0.539147 14.670933
3 0.605221 16.468906
Converged root to diff. -0.000014 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -123.814270622972757
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 46.8949 %
Double Excitation Contribution : 53.1051 %
||T1||/||T2|| : 0.9397
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 33 | | 0.668020 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.427401 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.354982 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.354982 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.246169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.136960
Printed all double excitations greater than 0.145747
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 54.3875 %
Double Excitation Contribution : 45.6125 %
||T1||/||T2|| : 1.0920
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 | 80 | | 0.153188 |
| 3 2 | 1 1 | 49 | | 0.153188 |
| 4 1 | 1 3 | 33 | | 0.691185 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.396752 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.313320 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.313320 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | 0.155677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9501
Printed all single excitations greater than 0.147496
Printed all double excitations greater than 0.135074
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.1569 %
Double Excitation Contribution : 14.8431 %
||T1||/||T2|| : 2.3952
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 | 80 | | 0.541904 |
| 2 3 | 2 1 | 81 | | 0.335592 |
| 3 2 | 1 1 | 49 | | -0.541904 |
| 3 2 | 2 1 | 50 | | -0.335592 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.188649 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.188649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9401
Printed all single excitations greater than 0.184561
Printed all double excitations greater than 0.077054
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= 0.539147
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.442870 12.051112
2 0.539566 14.682337
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= 0.539566
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.442868 12.051040
2 0.539564 14.682270
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -123.879928311260230
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 47.2444 %
Double Excitation Contribution : 52.7556 %
||T1||/||T2|| : 0.9463
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 33 | | 0.670668 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.425530 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.353860 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.353860 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.245703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.137469
Printed all double excitations greater than 0.145266
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 54.1773 %
Double Excitation Contribution : 45.8227 %
||T1||/||T2|| : 1.0873
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 | 80 | | 0.154156 |
| 3 2 | 1 1 | 49 | | 0.154156 |
| 4 1 | 1 3 | 33 | | 0.689029 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.397423 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.314414 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.314414 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | 0.156817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9500
Printed all single excitations greater than 0.147210
Printed all double excitations greater than 0.135385
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.442868
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.443467 12.067345
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.443467
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.443463 12.067249
Converged root to diff. 0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -123.976028561568370
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 47.7290 %
Double Excitation Contribution : 52.2710 %
||T1||/||T2|| : 0.9556
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 33 | | 0.674320 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.423013 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.352261 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.352261 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.244987 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.138172
Printed all double excitations greater than 0.144597
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 103842
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.594403
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4674168605 12.7190597768
2 0.4756273974 12.9424798518
3 0.5911520035 16.0860642935
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.952074951840146
@@ 4 2 -123.943864414910067
@@ 4 3 -123.828339808831984
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.1499 %
Double Excitation Contribution (+/-): 0.6591 % / 87.1910 %
||T1||/||T2|| : 0.3719
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 | 80 | | 0.200450 |
| 2 3 | 2 1 | 81 | | 0.136102 |
| 3 2 | 1 1 | 49 | | -0.200450 |
| 3 2 | 2 1 | 50 | | -0.136102 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.547846 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.459262 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.459262 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | 0.315912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.069713
Printed all double excitations greater than 0.187457
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6910 %
Double Excitation Contribution (+/-): 0.1074 % / 1.2016 %
||T1||/||T2|| : 8.6830
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 33 | | 0.983854 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.026655 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.026655 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.045579 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | 0.033665 |
| 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | -0.032126 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.029472 |
| 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | 0.027379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.198687
Printed all double excitations greater than 0.022882
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7392 %
Double Excitation Contribution (+/-): 0.5146 % / 2.7462 %
||T1||/||T2|| : 5.4468
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 | 80 | | 0.558871 |
| 2 3 | 2 1 | 81 | | 0.372696 |
| 3 2 | 1 1 | 49 | | 0.558871 |
| 3 2 | 2 1 | 50 | | 0.372696 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.065761 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.065761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.196712
Printed all double excitations greater than 0.036115
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= 0.591152
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.467451 12.719999
2 0.475630 12.942548
3 0.591158 16.086222
Converged root to diff. -0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -123.828334027571188
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7200 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.1499 %
Double Excitation Contribution (+/-): 0.6591 % / 87.1910 %
||T1||/||T2|| : 0.3719
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 | 80 | | 0.200450 |
| 2 3 | 2 1 | 81 | | 0.136102 |
| 3 2 | 1 1 | 49 | | -0.200450 |
| 3 2 | 2 1 | 50 | | -0.136102 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.547846 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.459262 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.459262 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | 0.315912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.069713
Printed all double excitations greater than 0.187457
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6910 %
Double Excitation Contribution (+/-): 0.1074 % / 1.2016 %
||T1||/||T2|| : 8.6831
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 33 | | 0.983853 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.026654 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.026654 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.045578 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | 0.033665 |
| 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | -0.032126 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.029472 |
| 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | 0.027379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.198687
Printed all double excitations greater than 0.022882
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7401 %
Double Excitation Contribution (+/-): 0.5144 % / 2.7455 %
||T1||/||T2|| : 5.4476
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 | 80 | | 0.558876 |
| 2 3 | 2 1 | 81 | | 0.372692 |
| 3 2 | 1 1 | 49 | | 0.558876 |
| 3 2 | 2 1 | 50 | | 0.372692 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.065757 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.065757 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.196713
Printed all double excitations greater than 0.036110
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= 0.475630
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.468778 12.756090
2 0.475797 12.947092
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= 0.475797
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.468776 12.756046
2 0.475797 12.947089
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -123.943695024137597
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.3131 %
Double Excitation Contribution (+/-): 0.6511 % / 87.0358 %
||T1||/||T2|| : 0.3747
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 | 80 | | 0.201730 |
| 2 3 | 2 1 | 81 | | 0.137126 |
| 3 2 | 1 1 | 49 | | -0.201730 |
| 3 2 | 2 1 | 50 | | -0.137126 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.546703 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.459125 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.459125 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | 0.316115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.070180
Printed all double excitations greater than 0.187283
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6985 %
Double Excitation Contribution (+/-): 0.1065 % / 1.1950 %
||T1||/||T2|| : 8.7085
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 33 | | 0.983884 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.026566 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.026566 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.045413 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | 0.033612 |
| 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | -0.032085 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.029406 |
| 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | 0.027375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.198694
Printed all double excitations greater than 0.022816
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.468776
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.468851 12.758097
Converged root to diff. -0.000075 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -123.950640364971918
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.3177 %
Double Excitation Contribution (+/-): 0.6509 % / 87.0314 %
||T1||/||T2|| : 0.3748
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 | 80 | | 0.201768 |
| 2 3 | 2 1 | 81 | | 0.137151 |
| 3 2 | 1 1 | 49 | | -0.201768 |
| 3 2 | 2 1 | 50 | | -0.137151 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.546667 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.459127 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.459127 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | 0.316107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.070193
Printed all double excitations greater than 0.187278
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -124.0561619549
Total MP2 energy: -124.3988966931
Total CC2 energy: -124.4018399928
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3010655 | 8.19241 | 66076.246 | 97.25 |
| ^1A1 | 2 | 0.3486660 | 9.48768 | 76523.334 | 97.54 |
| ^1A1 | 3 | 0.5017280 | 13.65271 | 110116.570 | 97.14 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2719843 | 7.40107 | 59693.654 | 99.47 |
| ^3A1 | 2 | 0.3154814 | 8.58469 | 69240.169 | 99.56 |
| ^3A1 | 3 | 0.4652818 | 12.66096 | 102117.547 | 99.34 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2627275 | 7.14918 | 57662.011 | 96.90 |
| ^1B1 | 2 | 0.3837091 | 10.44126 | 84214.417 | 97.19 |
| ^1B1 | 3 | 0.5644925 | 15.36062 | 123891.782 | 96.32 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1664990 | 4.53067 | 36542.316 | 99.69 |
| ^3B1 | 2 | 0.3545992 | 9.64913 | 77825.520 | 99.39 |
| ^3B1 | 3 | 0.5583368 | 15.19312 | 122540.765 | 99.41 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2627275 | 7.14918 | 57662.011 | 96.90 |
| ^1B2 | 2 | 0.3837091 | 10.44126 | 84214.417 | 97.19 |
| ^1B2 | 3 | 0.5644925 | 15.36062 | 123891.782 | 96.32 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1664990 | 4.53067 | 36542.316 | 99.69 |
| ^3B2 | 2 | 0.3545992 | 9.64913 | 77825.520 | 99.39 |
| ^3B2 | 3 | 0.5583368 | 15.19312 | 122540.765 | 99.41 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4902800 | 13.34120 | 107604.018 | 95.82 |
| ^1A2 | 2 | 0.6092770 | 16.57927 | 133720.839 | 95.44 |
| ^1A2 | 3 | 0.6107482 | 16.61930 | 134043.729 | 94.90 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4782745 | 13.01451 | 104969.120 | 99.51 |
| ^3A2 | 2 | 0.5948673 | 16.18716 | 130558.277 | 98.57 |
| ^3A2 | 3 | 0.6083964 | 16.55531 | 133527.585 | 98.34 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.1007744623
2 ^1A1 -124.0531740241
3 ^1A1 -123.9001119778
1 ^3A1 -124.1298556889
2 ^3A1 -124.0863585671
3 ^3A1 -123.9365582103
1 ^1B1 -124.1391125390
2 ^1B1 -124.0181308709
3 ^1B1 -123.8373474935
1 ^3B1 -124.2353409507
2 ^3B1 -124.0472408314
3 ^3B1 -123.8435031786
1 ^1B2 -124.1391125390
2 ^1B2 -124.0181308709
3 ^1B2 -123.8373474935
1 ^3B2 -124.2353409507
2 ^3B2 -124.0472408314
3 ^3B2 -123.8435031786
1 ^1A2 -123.9115600093
2 ^1A2 -123.7925630135
3 ^1A2 -123.7910918193
1 ^3A2 -123.9235654845
2 ^3A2 -123.8069727064
3 ^3A2 -123.7934435454
Total SCF energy: -124.0561619549
Total RSTAR energy: -124.4018399928
Total CCSD energy: -124.4081999659
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3015422 | 8.20538 | 66180.873 | 95.50 |
| ^1A1 | 2 | 0.3468256 | 9.43760 | 76119.411 | 95.16 |
| ^1A1 | 3 | 0.4994150 | 13.58977 | 109608.915 | 92.35 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2747630 | 7.47668 | 60303.515 | 99.13 |
| ^3A1 | 2 | 0.3181241 | 8.65660 | 69820.163 | 99.20 |
| ^3A1 | 3 | 0.4666101 | 12.69711 | 102409.076 | 98.92 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2617007 | 7.12124 | 57436.662 | 94.72 |
| ^1B1 | 2 | 0.3835790 | 10.43772 | 84185.866 | 94.72 |
| ^1B1 | 3 | 0.5552818 | 15.10999 | 121870.263 | 85.77 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1698899 | 4.62294 | 37286.533 | 99.47 |
| ^3B1 | 2 | 0.3553178 | 9.66869 | 77983.249 | 98.90 |
| ^3B1 | 3 | 0.5571110 | 15.15976 | 122271.733 | 98.55 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2617007 | 7.12124 | 57436.662 | 94.72 |
| ^1B2 | 2 | 0.3835790 | 10.43772 | 84185.866 | 94.72 |
| ^1B2 | 3 | 0.5552818 | 15.10999 | 121870.263 | 85.77 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1698899 | 4.62294 | 37286.533 | 99.47 |
| ^3B2 | 2 | 0.3553178 | 9.66869 | 77983.249 | 98.90 |
| ^3B2 | 3 | 0.5571110 | 15.15976 | 122271.733 | 98.55 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4596474 | 12.50764 | 100880.933 | 64.20 |
| ^1A2 | 2 | 0.5596200 | 15.22803 | 122822.391 | 46.02 |
| ^1A2 | 3 | 0.6103520 | 16.60852 | 133956.785 | 92.54 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4775998 | 12.99615 | 104821.037 | 98.89 |
| ^3A2 | 2 | 0.5055796 | 13.75752 | 110961.891 | 21.09 |
| ^3A2 | 3 | 0.5944028 | 16.17452 | 130456.334 | 97.97 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.1066577177
2 ^1A1 -124.0613744089
3 ^1A1 -123.9087849956
1 ^3A1 -124.1334369331
2 ^3A1 -124.0900758927
3 ^3A1 -123.9415898785
1 ^1B1 -124.1464992741
2 ^1B1 -124.0246209323
3 ^1B1 -123.8529181867
1 ^3B1 -124.2383100175
2 ^3B1 -124.0528821370
3 ^3B1 -123.8510889529
1 ^1B2 -124.1464992741
2 ^1B2 -124.0246209323
3 ^1B2 -123.8529181867
1 ^3B2 -124.2383100175
2 ^3B2 -124.0528821370
3 ^3B2 -123.8510889529
1 ^1A2 -123.9485526101
2 ^1A2 -123.8485799690
3 ^1A2 -123.7978479385
1 ^3A2 -123.9306001740
2 ^3A2 -123.9026203872
3 ^3A2 -123.8137971649
Total SCF energy: -124.0561619549
Total RSTAR energy: -124.4081999659
Total CC3 energy: -124.4194918123
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2979490 | 8.10760 | 65392.248 | 94.74 |
| ^1A1 | 2 | 0.3449544 | 9.38669 | 75708.740 | 94.59 |
| ^1A1 | 3 | 0.4929328 | 13.41338 | 108186.249 | 82.89 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2718707 | 7.39798 | 59668.731 | 98.97 |
| ^3A1 | 2 | 0.3171380 | 8.62976 | 69603.743 | 99.09 |
| ^3A1 | 3 | 0.4637767 | 12.62001 | 101787.224 | 98.70 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2598381 | 7.07056 | 57027.880 | 94.07 |
| ^1B1 | 2 | 0.3815898 | 10.38359 | 83749.283 | 93.90 |
| ^1B1 | 3 | 0.5477731 | 14.90567 | 120222.308 | 75.85 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1700829 | 4.62819 | 37328.884 | 99.39 |
| ^3B1 | 2 | 0.3534343 | 9.61744 | 77569.871 | 98.74 |
| ^3B1 | 3 | 0.5541546 | 15.07931 | 121622.879 | 97.59 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2598381 | 7.07056 | 57027.880 | 94.07 |
| ^1B2 | 2 | 0.3815898 | 10.38359 | 83749.283 | 93.90 |
| ^1B2 | 3 | 0.5477731 | 14.90567 | 120222.308 | 75.85 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1700829 | 4.62819 | 37328.884 | 99.39 |
| ^3B2 | 2 | 0.3534343 | 9.61744 | 77569.871 | 98.74 |
| ^3B2 | 3 | 0.5541546 | 15.07931 | 121622.879 | 97.59 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4434633 | 12.06725 | 97328.933 | 47.73 |
| ^1A2 | 2 | 0.5395635 | 14.68227 | 118420.499 | 54.18 |
| ^1A2 | 3 | 0.6052212 | 16.46891 | 132830.696 | 85.16 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4688514 | 12.75810 | 102900.998 | 12.32 |
| ^3A2 | 2 | 0.4757968 | 12.94709 | 104425.324 | 98.70 |
| ^3A2 | 3 | 0.5911578 | 16.08622 | 129744.136 | 96.74 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.1215428067
2 ^1A1 -124.0745374079
3 ^1A1 -123.9265589880
1 ^3A1 -124.1476210676
2 ^3A1 -124.1023538220
3 ^3A1 -123.9557150908
1 ^1B1 -124.1596536706
2 ^1B1 -124.0379019975
3 ^1B1 -123.8717186657
1 ^3B1 -124.2494089013
2 ^3B1 -124.0660574726
3 ^3B1 -123.8653371977
1 ^1B2 -124.1596536706
2 ^1B2 -124.0379019975
3 ^1B2 -123.8717186657
1 ^3B2 -124.2494089013
2 ^3B2 -124.0660574726
3 ^3B2 -123.8653371977
1 ^1A2 -123.9760285616
2 ^1A2 -123.8799283113
3 ^1A2 -123.8142706230
1 ^3A2 -123.9506403650
2 ^3A2 -123.9436950241
3 ^3A2 -123.8283340276
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 41996.897 10572.567
Date and time (Linux) : Wed Jan 22 15:16:54 2020
Host name : nazare053.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 11 hours 40 minutes 4 seconds
Total wall time used in DALTON: 2 hours 56 minutes 15 seconds
Date and time (Linux) : Wed Jan 22 15:16:54 2020
Host name : nazare053.cluster
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