loos/BSE-PES
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
0cfeaa5ba4
BSE-PES/Data/diatomics/BF/QZ/bf_bf-19.out

9015 lines
386 KiB
Plaintext
Raw Normal View History

data
2020-01-30 22:41:00 +01:00
************************************************************************
*************** 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 09:41:26 2020
Host name : nazare013.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/BF/QZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**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: 4.62 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 09:41:27 2020
Host name : nazare013.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
-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 1.14 seconds
WALL time used in FORMSUP is 0.56 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 : 2.360 0.870
.-----------------------------------.
| --- 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 09:41:28 2020
Host name : nazare013.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 : 2.46 seconds
Total wall time used in SIRIUS : 0.89 seconds
Date and time (Linux) : Wed Jan 22 09:41:28 2020
Host name : nazare013.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 337
Number of t2 amplitudes : 118408
Total number of amplitudes in ccsd : 118745
Iter. 1: Coupled cluster MP2 energy : -124.4705016888741653
Iter. 1: Coupled cluster CC2 energy : -124.4704049311201999
Iter. 2: Coupled cluster CC2 energy : -124.4732368431075429
Iter. 3: Coupled cluster CC2 energy : -124.4737803620487426
Iter. 4: Coupled cluster CC2 energy : -124.4736922243466779
Iter. 5: Coupled cluster CC2 energy : -124.4736881555018329
Iter. 6: Coupled cluster CC2 energy : -124.4736941760778848
Iter. 7: Coupled cluster CC2 energy : -124.4736943156194116
Iter. 8: Coupled cluster CC2 energy : -124.4736941232316525
Iter. 9: Coupled cluster CC2 energy : -124.4736941288659295
CC2 energy converged to within 0.10D-07 is -124.473694128866
Final 2-norm of the CC vector function: 9.91081042D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0561619549
Total MP2 energy: -124.4705016889
Total CC2 energy: -124.4736941289
+--------------------------------------------+
! 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: 118745
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.221
Start vector guessed from diagonal
... selected element no.222
Start vector guessed from diagonal
... selected element no.223
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3016235053 8.2075930881
2 0.3492247579 9.5028890625
3 0.5022689775 13.6674341248
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.172070623615483
@@ 1 2 -124.124469370978474
@@ 1 3 -123.971425151319337
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2076 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2376 %
Double Excitation Contribution : 2.7624 %
||T1||/||T2|| : 5.9330
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.956885 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.082698 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.039175 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.040920 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.050848 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.036000 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.036000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.197218
Printed all double excitations greater than 0.033241
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5357 %
Double Excitation Contribution : 2.4643 %
||T1||/||T2|| : 6.2913
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.207924 |
| 1 1 | 2 5 | 222 | | 0.958113 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.068440 |
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.075993 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | -0.039338 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | 0.039177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.197520
Printed all double excitations greater than 0.031396
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1367 %
Double Excitation Contribution : 2.8633 %
||T1||/||T2|| : 5.8245
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 5 | 223 | | 0.971363 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.048697 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | -0.062066 |
| 1 1 1 1 | 5 3 5 5 | 225 223 | 25423 | -0.040920 |
| 1 1 1 1 | 6 3 5 5 | 226 223 | 25648 | 0.042151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.197116
Printed all double excitations greater than 0.033843
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 237153
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.221
Start vector guessed from diagonal
... selected element no.222
Start vector guessed from diagonal
... selected element no.223
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2726924766 7.4203397508
2 0.3161547768 8.6030091018
3 0.4659420136 12.6789271505
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.201001652307482
@@ 1 2 -124.157539352047351
@@ 1 3 -124.007752115307582
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4628 %
Double Excitation Contribution (+/-): 0.1048 % / 0.4324 %
||T1||/||T2|| : 13.6068
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.948144 |
| 1 1 | 3 5 | 223 | | -0.216558 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.023945 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.020799 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | -0.019003 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | -0.017666 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.015877 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.015877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.199462
Printed all double excitations greater than 0.014659
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5549 %
Double Excitation Contribution (+/-): 0.0588 % / 0.3863 %
||T1||/||T2|| : 14.9551
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 222 | | 0.966358 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.031631 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.016077 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | -0.015646 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.022019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.199554
Printed all double excitations greater than 0.013344
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3399 %
Double Excitation Contribution (+/-): 0.1156 % / 0.5444 %
||T1||/||T2|| : 12.2678
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.241156 |
| 1 1 | 3 5 | 223 | | 0.937609 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.016848 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.039487 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.018768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.199339
Printed all double excitations greater than 0.016249
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no.126
Start vector guessed from diagonal
... selected element no.127
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2625441176 7.1441888555
2 0.3829840234 10.4215254067
3 0.5649955285 15.3743104025
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.211150011286520
@@ 2 2 -124.090710105476830
@@ 2 3 -123.908698600381854
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1442 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9078 %
Double Excitation Contribution : 3.0922 %
||T1||/||T2|| : 5.5982
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.930506 |
| 2 1 | 2 5 | 126 | | 0.303041 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.069918 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.047832 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.053275 |
| 1 1 2 1 | 47 21 1 4 | 202 186 | 42012 | -0.036391 |
| 3 3 2 1 | 25 10 1 4 | 105 103 | 90751 | -0.036391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.196884
Printed all double excitations greater than 0.035169
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4215 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1702 %
Double Excitation Contribution : 2.8298 %
||T1||/||T2|| : 5.8599
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | -0.304460 |
| 2 1 | 2 5 | 126 | | 0.912461 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.075362 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.068340 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.037541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.197150
Printed all double excitations greater than 0.033644
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3135 %
Double Excitation Contribution : 3.6865 %
||T1||/||T2|| : 5.1114
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 5 | 127 | | 0.967241 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.061954 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.039239 |
| 1 1 2 1 | 40 24 1 4 | 195 189 | 42683 | -0.066075 |
| 1 1 2 1 | 41 24 1 4 | 196 189 | 42684 | -0.059361 |
| 1 1 2 1 | 44 24 1 4 | 199 189 | 42687 | -0.048210 |
| 1 1 2 1 | 45 24 1 4 | 200 189 | 42688 | 0.040008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.196279
Printed all double excitations greater than 0.038401
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no.126
Start vector guessed from diagonal
... selected element no.127
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1664235209 4.5286143690
2 0.3548059942 9.6547622291
3 0.5588380162 15.2067559690
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.307270607958486
@@ 2 2 -124.118888134633508
@@ 2 3 -123.914856112702694
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5286 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6873 %
Double Excitation Contribution (+/-): 0.0608 % / 0.2519 %
||T1||/||T2|| : 17.8549
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.785329 |
| 2 1 | 2 5 | 126 | | 0.599938 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.016137 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.013313 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.011802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.199687
Printed all double excitations greater than 0.011184
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3881 %
Double Excitation Contribution (+/-): 0.0844 % / 0.5275 %
||T1||/||T2|| : 12.7449
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | -0.606120 |
| 2 1 | 2 5 | 126 | | 0.764770 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.027945 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.019938 |
| 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.016720 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.019343 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.018944 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | -0.016752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.199387
Printed all double excitations greater than 0.015644
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4033 %
Double Excitation Contribution (+/-): 0.0959 % / 0.5008 %
||T1||/||T2|| : 12.9070
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 5 | 127 | | 0.980245 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 40 24 1 4 | 195 189 | (-) 42683 | 0.027579 |
| 1 1 2 1 | 41 24 1 4 | 196 189 | (-) 42684 | 0.023927 |
| 1 1 2 1 | 42 24 1 4 | 197 189 | (-) 42685 | -0.017578 |
| 1 1 2 1 | 44 24 1 4 | 199 189 | (-) 42687 | 0.017122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.199402
Printed all double excitations greater than 0.015449
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no.126
Start vector guessed from diagonal
... selected element no.127
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2625441176 7.1441888555
2 0.3829840234 10.4215254067
3 0.5649955285 15.3743104025
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.211150011286506
@@ 3 2 -124.090710105476759
@@ 3 3 -123.908698600381697
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1442 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9078 %
Double Excitation Contribution : 3.0922 %
||T1||/||T2|| : 5.5982
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.930506 |
| 3 1 | 2 5 | 126 | | 0.303041 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.069918 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.047832 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.053275 |
| 1 1 3 1 | 31 21 1 4 | 202 186 | 42012 | 0.036391 |
| 3 2 2 1 | 25 10 1 4 | 105 103 | 90751 | -0.036391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.196884
Printed all double excitations greater than 0.035169
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4215 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1702 %
Double Excitation Contribution : 2.8298 %
||T1||/||T2|| : 5.8599
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | -0.304460 |
| 3 1 | 2 5 | 126 | | 0.912461 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.075362 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.068340 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.037541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.197150
Printed all double excitations greater than 0.033644
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3135 %
Double Excitation Contribution : 3.6865 %
||T1||/||T2|| : 5.1114
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 5 | 127 | | 0.967241 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.061954 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.039239 |
| 1 1 3 1 | 24 24 1 4 | 195 189 | 42683 | -0.066075 |
| 1 1 3 1 | 25 24 1 4 | 196 189 | 42684 | -0.059361 |
| 1 1 3 1 | 28 24 1 4 | 199 189 | 42687 | -0.048210 |
| 1 1 3 1 | 29 24 1 4 | 200 189 | 42688 | 0.040008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.196279
Printed all double excitations greater than 0.038401
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no.126
Start vector guessed from diagonal
... selected element no.127
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1664235209 4.5286143690
2 0.3548059942 9.6547622291
3 0.5588380162 15.2067559690
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.307270607958486
@@ 3 2 -124.118888134633409
@@ 3 3 -123.914856112702552
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5286 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6873 %
Double Excitation Contribution (+/-): 0.0608 % / 0.2519 %
||T1||/||T2|| : 17.8549
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.785329 |
| 3 1 | 2 5 | 126 | | 0.599938 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.016137 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.013313 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.011802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.199687
Printed all double excitations greater than 0.011184
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3881 %
Double Excitation Contribution (+/-): 0.0844 % / 0.5275 %
||T1||/||T2|| : 12.7449
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | -0.606120 |
| 3 1 | 2 5 | 126 | | 0.764770 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.027945 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.019938 |
| 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.016720 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.019343 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.018944 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | -0.016752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.199387
Printed all double excitations greater than 0.015644
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4033 %
Double Excitation Contribution (+/-): 0.0959 % / 0.5008 %
||T1||/||T2|| : 12.9070
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 5 | 127 | | 0.980245 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 24 24 1 4 | 195 189 | (-) 42683 | 0.027579 |
| 1 1 3 1 | 25 24 1 4 | 196 189 | (-) 42684 | 0.023927 |
| 1 1 3 1 | 26 24 1 4 | 197 189 | (-) 42685 | -0.017578 |
| 1 1 3 1 | 28 24 1 4 | 199 189 | (-) 42687 | 0.017122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.199402
Printed all double excitations greater than 0.015449
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 99072
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 65
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.112
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4909242030 13.3587271057
2 0.6091657041 16.5762420213
3 0.6106911130 16.6177505102
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.982769925871239
@@ 4 2 -123.864528424783785
@@ 4 3 -123.863003015839439
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8086 %
Double Excitation Contribution : 4.1914 %
||T1||/||T2|| : 4.7810
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.975569 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.096567 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.052546 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.052546 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.043892 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.074398 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | -0.047656 |
| 4 1 1 1 | 1 44 5 3 | 65 154 | 72867 | 0.060354 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | 72869 | -0.044199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.195764
Printed all double excitations greater than 0.040946
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4312 %
Double Excitation Contribution : 4.5688 %
||T1||/||T2|| : 4.5703
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 | 112 | | 0.572092 |
| 2 3 | 2 1 | 113 | | 0.360560 |
| 3 2 | 1 1 | 81 | | -0.572150 |
| 3 2 | 2 1 | 82 | | -0.360587 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.009470 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.009472 |
| 4 2 2 1 | 15 1 1 3 | 170 63 | 14182 | 0.008957 |
| 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | -0.016201 |
| 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | -0.014122 |
| 1 2 3 1 | 43 1 1 3 | 214 63 | 14226 | 0.008957 |
| 1 2 3 1 | 40 1 1 5 | 211 125 | 28235 | -0.016200 |
| 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | -0.014121 |
| 3 1 1 2 | 1 1 5 1 | 125 156 | 35155 | 0.016201 |
| 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | 0.014122 |
| 3 1 1 2 | 1 4 3 1 | 63 159 | 35771 | -0.008956 |
| 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | -0.016200 |
| 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | -0.014121 |
| 3 1 1 2 | 1 31 3 1 | 63 186 | 41873 | 0.008956 |
| 4 1 1 1 | 7 45 1 3 | 7 155 | 72951 | -0.008555 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | 78202 | 0.013551 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | 0.015107 |
| 4 1 1 1 | 8 27 1 4 | 8 192 | 78206 | 0.011861 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | -0.019729 |
| 4 1 1 1 | 14 27 1 4 | 14 192 | 78212 | -0.010736 |
| 4 1 1 1 | 3 27 2 4 | 19 192 | 78217 | -0.014567 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | 0.013781 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.010165 |
| 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | -0.008556 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | 78261 | -0.010011 |
| 4 1 1 1 | 16 27 4 4 | 64 192 | 78262 | -0.017070 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | 78264 | -0.009918 |
| 4 1 1 1 | 6 27 5 4 | 70 192 | 78268 | 0.010731 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.038268 |
| 4 1 1 1 | 4 28 1 4 | 4 193 | 78344 | 0.030247 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | -0.027753 |
| 4 1 1 1 | 7 28 1 4 | 7 193 | 78347 | 0.022173 |
| 4 1 1 1 | 9 28 1 4 | 9 193 | 78349 | -0.013366 |
| 4 1 1 1 | 12 28 1 4 | 12 193 | 78352 | 0.010520 |
| 4 1 1 1 | 16 29 4 4 | 64 194 | 78546 | -0.010501 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | 0.020429 |
| 4 1 1 1 | 10 30 2 4 | 26 195 | 78650 | 0.022824 |
| 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | -0.015292 |
| 4 1 1 1 | 13 30 2 4 | 29 195 | 78653 | 0.014949 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | 0.021295 |
| 4 1 1 1 | 9 30 4 4 | 57 195 | 78681 | 0.022824 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | -0.013757 |
| 4 1 1 1 | 12 30 4 4 | 60 195 | 78684 | 0.012972 |
| 4 1 1 1 | 2 45 3 5 | 34 265 | 88598 | -0.011497 |
| 4 1 1 1 | 9 45 3 5 | 41 265 | 88605 | 0.010868 |
| 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | -0.008555 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | 88708 | 0.010010 |
| 4 1 1 1 | 3 46 1 5 | 3 266 | 88709 | 0.017068 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | 88711 | 0.009917 |
| 4 1 1 1 | 9 46 1 5 | 9 266 | 88715 | -0.010729 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.038264 |
| 4 1 1 1 | 6 46 4 5 | 54 266 | 88760 | -0.030244 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | 0.027749 |
| 4 1 1 1 | 9 46 4 5 | 57 266 | 88763 | -0.022170 |
| 4 1 1 1 | 11 46 4 5 | 59 266 | 88765 | 0.013364 |
| 4 1 1 1 | 14 46 4 5 | 62 266 | 88768 | -0.010519 |
| 4 1 1 1 | 3 48 1 5 | 3 268 | 88993 | 0.010500 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | 89041 | 0.015516 |
| 4 1 1 1 | 5 48 4 5 | 53 268 | 89043 | -0.010459 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | 89045 | 0.012186 |
| 3 1 2 1 | 15 26 1 4 | 95 191 | 78151 | 0.011499 |
| 3 1 2 1 | 22 26 1 4 | 102 191 | 78158 | -0.010870 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | 88649 | -0.013549 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | -0.015105 |
| 3 1 2 1 | 9 45 1 5 | 89 265 | 88653 | -0.011860 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | 0.019727 |
| 3 1 2 1 | 15 45 1 5 | 95 265 | 88659 | 0.010734 |
| 3 1 2 1 | 20 45 1 5 | 100 265 | 88664 | 0.014566 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.038264 |
| 3 1 2 1 | 5 46 1 5 | 85 266 | 88791 | -0.031109 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | 0.030620 |
| 3 1 2 1 | 8 46 1 5 | 88 266 | 88794 | -0.025523 |
| 3 1 2 1 | 10 46 1 5 | 90 266 | 88796 | 0.014057 |
| 3 1 2 1 | 13 46 1 5 | 93 266 | 88799 | -0.012351 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.021293 |
| 3 1 2 1 | 27 48 1 5 | 107 268 | 89097 | -0.022822 |
| 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | 0.013756 |
| 3 1 2 1 | 30 48 1 5 | 110 268 | 89100 | -0.012972 |
| 2 1 3 1 | 7 44 1 3 | 118 154 | 72920 | 0.008556 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.038268 |
| 2 1 3 1 | 4 27 1 4 | 115 192 | 78313 | 0.031113 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | -0.030623 |
| 2 1 3 1 | 7 27 1 4 | 118 192 | 78316 | 0.025526 |
| 2 1 3 1 | 9 27 1 4 | 120 192 | 78318 | -0.014059 |
| 2 1 3 1 | 12 27 1 4 | 123 192 | 78321 | 0.012353 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | 78594 | -0.015518 |
| 2 1 3 1 | 3 29 1 4 | 114 194 | 78596 | 0.010459 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | 78598 | -0.012187 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | -0.013779 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | -0.010165 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.020428 |
| 2 1 3 1 | 27 48 1 5 | 138 268 | 89128 | -0.022822 |
| 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | 0.015291 |
| 2 1 3 1 | 30 48 1 5 | 141 268 | 89131 | -0.014949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.195378
Printed all double excitations greater than 0.008550
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.6178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8944 %
Double Excitation Contribution : 5.1056 %
||T1||/||T2|| : 4.3112
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 | 112 | | 0.574268 |
| 2 3 | 2 1 | 113 | | 0.356310 |
| 3 2 | 1 1 | 81 | | 0.574212 |
| 3 2 | 2 1 | 82 | | 0.356264 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 14075 | -0.009651 |
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.033447 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.024320 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.024323 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | 0.016423 |
| 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | 0.016153 |
| 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | 0.014102 |
| 1 2 3 1 | 40 1 1 5 | 211 125 | 28235 | -0.012755 |
| 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | -0.012011 |
| 3 1 1 2 | 1 1 5 1 | 125 156 | 35155 | -0.012753 |
| 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | -0.012009 |
| 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | -0.016155 |
| 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | -0.014104 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | 78202 | -0.013685 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | -0.015246 |
| 4 1 1 1 | 8 27 1 4 | 8 192 | 78206 | -0.011980 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | 0.019894 |
| 4 1 1 1 | 14 27 1 4 | 14 192 | 78212 | 0.010824 |
| 4 1 1 1 | 3 27 2 4 | 19 192 | 78217 | 0.014687 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | -0.014080 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | -0.010202 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | 78261 | 0.010029 |
| 4 1 1 1 | 16 27 4 4 | 64 192 | 78262 | 0.017363 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | 78264 | 0.009981 |
| 4 1 1 1 | 6 27 5 4 | 70 192 | 78268 | -0.010861 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.039704 |
| 4 1 1 1 | 4 28 1 4 | 4 193 | 78344 | -0.031477 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | 0.027954 |
| 4 1 1 1 | 7 28 1 4 | 7 193 | 78347 | -0.021942 |
| 4 1 1 1 | 9 28 1 4 | 9 193 | 78349 | 0.013082 |
| 4 1 1 1 | 12 28 1 4 | 12 193 | 78352 | -0.010533 |
| 4 1 1 1 | 16 29 4 4 | 64 194 | 78546 | 0.010419 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | -0.024662 |
| 4 1 1 1 | 10 30 2 4 | 26 195 | 78650 | -0.025117 |
| 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | 0.015786 |
| 4 1 1 1 | 13 30 2 4 | 29 195 | 78653 | -0.015147 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | -0.022506 |
| 4 1 1 1 | 9 30 4 4 | 57 195 | 78681 | -0.025024 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | 0.013634 |
| 4 1 1 1 | 12 30 4 4 | 60 195 | 78684 | -0.013226 |
| 4 1 1 1 | 2 45 3 5 | 34 265 | 88598 | -0.011601 |
| 4 1 1 1 | 9 45 3 5 | 41 265 | 88605 | 0.010950 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | 88708 | 0.010030 |
| 4 1 1 1 | 3 46 1 5 | 3 266 | 88709 | 0.017365 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | 88711 | 0.009982 |
| 4 1 1 1 | 9 46 1 5 | 9 266 | 88715 | -0.010862 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.039708 |
| 4 1 1 1 | 6 46 4 5 | 54 266 | 88760 | -0.031481 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | 0.027956 |
| 4 1 1 1 | 9 46 4 5 | 57 266 | 88763 | -0.021944 |
| 4 1 1 1 | 11 46 4 5 | 59 266 | 88765 | 0.013082 |
| 4 1 1 1 | 14 46 4 5 | 62 266 | 88768 | -0.010534 |
| 4 1 1 1 | 3 48 1 5 | 3 268 | 88993 | 0.010421 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | 89041 | 0.015443 |
| 4 1 1 1 | 5 48 4 5 | 53 268 | 89043 | -0.010397 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | 89045 | 0.012105 |
| 3 1 2 1 | 15 26 1 4 | 95 191 | 78151 | -0.011600 |
| 3 1 2 1 | 22 26 1 4 | 102 191 | 78158 | 0.010949 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | 88649 | -0.013686 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | -0.015248 |
| 3 1 2 1 | 9 45 1 5 | 89 265 | 88653 | -0.011981 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | 0.019895 |
| 3 1 2 1 | 15 45 1 5 | 95 265 | 88659 | 0.010824 |
| 3 1 2 1 | 20 45 1 5 | 100 265 | 88664 | 0.014688 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.044390 |
| 3 1 2 1 | 5 46 1 5 | 85 266 | 88791 | -0.034554 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | 0.031685 |
| 3 1 2 1 | 8 46 1 5 | 88 266 | 88794 | -0.026131 |
| 3 1 2 1 | 10 46 1 5 | 90 266 | 88796 | 0.014325 |
| 3 1 2 1 | 13 46 1 5 | 93 266 | 88799 | -0.012486 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.022509 |
| 3 1 2 1 | 27 48 1 5 | 107 268 | 89097 | -0.025027 |
| 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | 0.013637 |
| 3 1 2 1 | 30 48 1 5 | 110 268 | 89100 | -0.013229 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.044386 |
| 2 1 3 1 | 4 27 1 4 | 115 192 | 78313 | -0.034551 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | 0.031682 |
| 2 1 3 1 | 7 27 1 4 | 118 192 | 78316 | -0.026129 |
| 2 1 3 1 | 9 27 1 4 | 120 192 | 78318 | 0.014324 |
| 2 1 3 1 | 12 27 1 4 | 123 192 | 78321 | -0.012485 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | 78594 | 0.015441 |
| 2 1 3 1 | 3 29 1 4 | 114 194 | 78596 | -0.010395 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | 78598 | 0.012104 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | -0.014081 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | -0.010203 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.024666 |
| 2 1 3 1 | 27 48 1 5 | 138 268 | 89128 | -0.025120 |
| 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | 0.015789 |
| 2 1 3 1 | 30 48 1 5 | 141 268 | 89131 | -0.015149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.194828
Printed all double excitations greater than 0.009038
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 198002
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 65
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.112
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4789589052 13.0331347898
2 0.5947078200 16.1828229833
3 0.6082831717 16.5522270944
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.994735223681445
@@ 4 2 -123.878986308844318
@@ 4 3 -123.865410957134159
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5036 %
Double Excitation Contribution (+/-): 0.0729 % / 0.4235 %
||T1||/||T2|| : 14.1584
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.986567 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.027656 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.021427 |
| 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | -0.017937 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.017934 |
| 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | 0.015717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.199503
Printed all double excitations greater than 0.014091
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5680 %
Double Excitation Contribution (+/-): 0.3817 % / 1.0503 %
||T1||/||T2|| : 8.2965
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 | 112 | | 0.565201 |
| 2 3 | 2 1 | 113 | | 0.375873 |
| 3 2 | 1 1 | 81 | | 0.565226 |
| 3 2 | 2 1 | 82 | | 0.375880 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.005523 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.005488 |
| 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | 0.006051 |
| 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | 0.005993 |
| 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | -0.008794 |
| 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | -0.007673 |
| 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.008792 |
| 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | 0.007673 |
| 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | 0.006053 |
| 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | 0.005994 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | -0.006110 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | 0.006546 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | -0.006302 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | 0.007306 |
| 4 1 1 1 | 8 27 1 4 | 8 192 | (+) 78206 | -0.005318 |
| 4 1 1 1 | 8 27 1 4 | 8 192 | (-) 78206 | 0.005737 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | 0.008851 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.009587 |
| 4 1 1 1 | 14 27 1 4 | 14 192 | (+) 78212 | 0.005096 |
| 4 1 1 1 | 14 27 1 4 | 14 192 | (-) 78212 | -0.005224 |
| 4 1 1 1 | 3 27 2 4 | 19 192 | (+) 78217 | 0.006542 |
| 4 1 1 1 | 3 27 2 4 | 19 192 | (-) 78217 | -0.007097 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | -0.006285 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | 0.006377 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | -0.008029 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | 0.004832 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | -0.004874 |
| 4 1 1 1 | 16 27 4 4 | 64 192 | (+) 78262 | 0.007852 |
| 4 1 1 1 | 16 27 4 4 | 64 192 | (-) 78262 | -0.008072 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | 0.006051 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | -0.004814 |
| 4 1 1 1 | 6 27 5 4 | 70 192 | (-) 78268 | 0.005189 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.015728 |
| 4 1 1 1 | 4 28 1 4 | 4 193 | (-) 78344 | 0.013119 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | 0.011651 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | -0.013024 |
| 4 1 1 1 | 7 28 1 4 | 7 193 | (+) 78347 | -0.009638 |
| 4 1 1 1 | 7 28 1 4 | 7 193 | (-) 78347 | 0.010554 |
| 4 1 1 1 | 9 28 1 4 | 9 193 | (+) 78349 | 0.007501 |
| 4 1 1 1 | 9 28 1 4 | 9 193 | (-) 78349 | -0.006429 |
| 4 1 1 1 | 12 28 1 4 | 12 193 | (-) 78352 | 0.005093 |
| 4 1 1 1 | 16 29 4 4 | 64 194 | (-) 78546 | -0.005413 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.009871 |
| 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | 0.010455 |
| 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | -0.007879 |
| 4 1 1 1 | 13 30 2 4 | 29 195 | (-) 78653 | 0.007511 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.008725 |
| 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | 0.010377 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | (+) 78682 | 0.005870 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | -0.006745 |
| 4 1 1 1 | 12 30 4 4 | 60 195 | (-) 78684 | 0.006493 |
| 4 1 1 1 | 14 30 4 4 | 62 195 | (+) 78686 | 0.005341 |
| 4 1 1 1 | 2 45 3 5 | 34 265 | (+) 88598 | -0.004993 |
| 4 1 1 1 | 2 45 3 5 | 34 265 | (-) 88598 | 0.005594 |
| 4 1 1 1 | 9 45 3 5 | 41 265 | (-) 88605 | -0.005312 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | -0.004875 |
| 4 1 1 1 | 3 46 1 5 | 3 266 | (+) 88709 | 0.007853 |
| 4 1 1 1 | 3 46 1 5 | 3 266 | (-) 88709 | -0.008073 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | 0.006050 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | -0.004813 |
| 4 1 1 1 | 9 46 1 5 | 9 266 | (-) 88715 | 0.005189 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.015728 |
| 4 1 1 1 | 6 46 4 5 | 54 266 | (-) 88760 | 0.013116 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | -0.013021 |
| 4 1 1 1 | 9 46 4 5 | 57 266 | (-) 88763 | 0.010553 |
| 4 1 1 1 | 11 46 4 5 | 59 266 | (-) 88765 | -0.006430 |
| 4 1 1 1 | 14 46 4 5 | 62 266 | (-) 88768 | 0.005094 |
| 4 1 1 1 | 3 48 1 5 | 3 268 | (-) 88993 | -0.005413 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | 0.007299 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | -0.007733 |
| 4 1 1 1 | 5 48 4 5 | 53 268 | (+) 89043 | -0.007615 |
| 4 1 1 1 | 5 48 4 5 | 53 268 | (-) 89043 | 0.005199 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | 0.005493 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | (-) 89045 | -0.006151 |
| 4 1 1 1 | 10 48 4 5 | 58 268 | (+) 89048 | 0.006190 |
| 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | -0.011648 |
| 4 1 1 1 | 2 51 2 5 | 18 271 | (+) 89434 | -0.005871 |
| 3 1 2 1 | 15 26 1 4 | 95 191 | (+) 78151 | -0.004992 |
| 3 1 2 1 | 15 26 1 4 | 95 191 | (-) 78151 | 0.005592 |
| 3 1 2 1 | 22 26 1 4 | 102 191 | (-) 78158 | -0.005311 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | -0.006109 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | 0.006545 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | -0.006300 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | 0.007304 |
| 3 1 2 1 | 9 45 1 5 | 89 265 | (+) 88653 | -0.005317 |
| 3 1 2 1 | 9 45 1 5 | 89 265 | (-) 88653 | 0.005736 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | 0.008852 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | -0.009588 |
| 3 1 2 1 | 15 45 1 5 | 95 265 | (+) 88659 | 0.005097 |
| 3 1 2 1 | 15 45 1 5 | 95 265 | (-) 88659 | -0.005225 |
| 3 1 2 1 | 20 45 1 5 | 100 265 | (+) 88664 | 0.006543 |
| 3 1 2 1 | 20 45 1 5 | 100 265 | (-) 88664 | -0.007098 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.018017 |
| 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | 0.014603 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | -0.014847 |
| 3 1 2 1 | 8 46 1 5 | 88 266 | (-) 88794 | 0.012604 |
| 3 1 2 1 | 10 46 1 5 | 90 266 | (-) 88796 | -0.007037 |
| 3 1 2 1 | 13 46 1 5 | 93 266 | (-) 88799 | 0.006058 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.008726 |
| 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | 0.010377 |
| 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | -0.006746 |
| 3 1 2 1 | 30 48 1 5 | 110 268 | (-) 89100 | 0.006493 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.018017 |
| 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | 0.014606 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | -0.014851 |
| 2 1 3 1 | 7 27 1 4 | 118 192 | (-) 78316 | 0.012606 |
| 2 1 3 1 | 9 27 1 4 | 120 192 | (-) 78318 | -0.007036 |
| 2 1 3 1 | 12 27 1 4 | 123 192 | (-) 78321 | 0.006057 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | 0.007296 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | -0.007732 |
| 2 1 3 1 | 3 29 1 4 | 114 194 | (+) 78596 | -0.007614 |
| 2 1 3 1 | 3 29 1 4 | 114 194 | (-) 78596 | 0.005199 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | 0.005493 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | (-) 78598 | -0.006151 |
| 2 1 3 1 | 8 29 1 4 | 119 194 | (+) 78601 | 0.006190 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | -0.006288 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | 0.006382 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | -0.008032 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | 0.004834 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.009871 |
| 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | 0.010455 |
| 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | -0.007879 |
| 2 1 3 1 | 30 48 1 5 | 141 268 | (-) 89131 | 0.007511 |
| 2 1 3 1 | 12 55 1 5 | 123 275 | (+) 90107 | 0.009637 |
| 3 2 2 2 | 7 5 1 1 | 87 280 | (+) 90781 | -0.007502 |
| 3 2 2 2 | 8 5 1 1 | 88 280 | (+) 90782 | -0.005341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.198563
Printed all double excitations greater than 0.004787
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3349 %
Double Excitation Contribution (+/-): 0.4209 % / 1.2442 %
||T1||/||T2|| : 7.6848
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 | 112 | | -0.581136 |
| 2 3 | 2 1 | 113 | | -0.365024 |
| 3 2 | 1 1 | 81 | | 0.581361 |
| 3 2 | 2 1 | 82 | | 0.365126 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.017450 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.012340 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.012316 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | -0.008163 |
| 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | 0.006521 |
| 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | 0.006231 |
| 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | 0.006521 |
| 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | 0.006229 |
| 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.006520 |
| 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | 0.006231 |
| 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | -0.006520 |
| 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | -0.006230 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | -0.006417 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | 0.006882 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | -0.006637 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | 0.007673 |
| 4 1 1 1 | 8 27 1 4 | 8 192 | (+) 78206 | -0.005558 |
| 4 1 1 1 | 8 27 1 4 | 8 192 | (-) 78206 | 0.006025 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | 0.009269 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.010018 |
| 4 1 1 1 | 14 27 1 4 | 14 192 | (+) 78212 | 0.005306 |
| 4 1 1 1 | 14 27 1 4 | 14 192 | (-) 78212 | -0.005450 |
| 4 1 1 1 | 3 27 2 4 | 19 192 | (+) 78217 | 0.006825 |
| 4 1 1 1 | 3 27 2 4 | 19 192 | (-) 78217 | -0.007397 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | -0.006749 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | 0.006994 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | -0.008437 |
| 4 1 1 1 | 16 27 4 4 | 64 192 | (+) 78262 | 0.008364 |
| 4 1 1 1 | 16 27 4 4 | 64 192 | (-) 78262 | -0.008670 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | 0.006274 |
| 4 1 1 1 | 6 27 5 4 | 70 192 | (-) 78268 | 0.005451 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.017060 |
| 4 1 1 1 | 4 28 1 4 | 4 193 | (-) 78344 | 0.014246 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | 0.012826 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | -0.013666 |
| 4 1 1 1 | 7 28 1 4 | 7 193 | (+) 78347 | -0.010335 |
| 4 1 1 1 | 7 28 1 4 | 7 193 | (-) 78347 | 0.010842 |
| 4 1 1 1 | 9 28 1 4 | 9 193 | (+) 78349 | 0.008191 |
| 4 1 1 1 | 9 28 1 4 | 9 193 | (-) 78349 | -0.006511 |
| 4 1 1 1 | 12 28 1 4 | 12 193 | (-) 78352 | 0.005283 |
| 4 1 1 1 | 16 29 4 4 | 64 194 | (-) 78546 | -0.005311 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.011879 |
| 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | 0.011599 |
| 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | -0.008060 |
| 4 1 1 1 | 13 30 2 4 | 29 195 | (-) 78653 | 0.007549 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.009226 |
| 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | 0.011511 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | (+) 78682 | 0.006120 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | -0.006627 |
| 4 1 1 1 | 12 30 4 4 | 60 195 | (-) 78684 | 0.006574 |
| 4 1 1 1 | 14 30 4 4 | 62 195 | (+) 78686 | 0.005701 |
| 4 1 1 1 | 2 45 3 5 | 34 265 | (+) 88598 | 0.005205 |
| 4 1 1 1 | 2 45 3 5 | 34 265 | (-) 88598 | -0.005837 |
| 4 1 1 1 | 9 45 3 5 | 41 265 | (-) 88605 | 0.005518 |
| 4 1 1 1 | 3 46 1 5 | 3 266 | (+) 88709 | -0.008362 |
| 4 1 1 1 | 3 46 1 5 | 3 266 | (-) 88709 | 0.008668 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | -0.006271 |
| 4 1 1 1 | 9 46 1 5 | 9 266 | (-) 88715 | -0.005448 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.017055 |
| 4 1 1 1 | 6 46 4 5 | 54 266 | (-) 88760 | -0.014240 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | 0.013658 |
| 4 1 1 1 | 9 46 4 5 | 57 266 | (-) 88763 | -0.010837 |
| 4 1 1 1 | 11 46 4 5 | 59 266 | (-) 88765 | 0.006509 |
| 4 1 1 1 | 14 46 4 5 | 62 266 | (-) 88768 | -0.005282 |
| 4 1 1 1 | 3 48 1 5 | 3 268 | (-) 88993 | 0.005310 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | -0.007444 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | 0.007863 |
| 4 1 1 1 | 5 48 4 5 | 53 268 | (+) 89043 | 0.007682 |
| 4 1 1 1 | 5 48 4 5 | 53 268 | (-) 89043 | -0.005296 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | -0.005454 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | (-) 89045 | 0.006174 |
| 4 1 1 1 | 10 48 4 5 | 58 268 | (+) 89048 | -0.006158 |
| 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | 0.012820 |
| 4 1 1 1 | 2 51 2 5 | 18 271 | (+) 89434 | 0.006121 |
| 3 1 2 1 | 15 26 1 4 | 95 191 | (+) 78151 | -0.005206 |
| 3 1 2 1 | 15 26 1 4 | 95 191 | (-) 78151 | 0.005839 |
| 3 1 2 1 | 22 26 1 4 | 102 191 | (-) 78158 | -0.005519 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | 0.006414 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | -0.006879 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | 0.006633 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | -0.007669 |
| 3 1 2 1 | 9 45 1 5 | 89 265 | (+) 88653 | 0.005554 |
| 3 1 2 1 | 9 45 1 5 | 89 265 | (-) 88653 | -0.006022 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | -0.009265 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | 0.010014 |
| 3 1 2 1 | 15 45 1 5 | 95 265 | (+) 88659 | -0.005304 |
| 3 1 2 1 | 15 45 1 5 | 95 265 | (-) 88659 | 0.005449 |
| 3 1 2 1 | 20 45 1 5 | 100 265 | (+) 88664 | -0.006823 |
| 3 1 2 1 | 20 45 1 5 | 100 265 | (-) 88664 | 0.007396 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.021788 |
| 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | -0.016893 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | 0.015974 |
| 3 1 2 1 | 8 46 1 5 | 88 266 | (-) 88794 | -0.013372 |
| 3 1 2 1 | 10 46 1 5 | 90 266 | (-) 88796 | 0.007411 |
| 3 1 2 1 | 13 46 1 5 | 93 266 | (-) 88799 | -0.006332 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | -0.009225 |
| 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | -0.011509 |
| 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | 0.006627 |
| 3 1 2 1 | 30 48 1 5 | 110 268 | (-) 89100 | -0.006573 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.021793 |
| 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | 0.016900 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | -0.015982 |
| 2 1 3 1 | 7 27 1 4 | 118 192 | (-) 78316 | 0.013378 |
| 2 1 3 1 | 9 27 1 4 | 120 192 | (-) 78318 | -0.007413 |
| 2 1 3 1 | 12 27 1 4 | 123 192 | (-) 78321 | 0.006333 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | 0.007445 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | -0.007864 |
| 2 1 3 1 | 3 29 1 4 | 114 194 | (+) 78596 | -0.007683 |
| 2 1 3 1 | 3 29 1 4 | 114 194 | (-) 78596 | 0.005297 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | 0.005455 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | (-) 78598 | -0.006175 |
| 2 1 3 1 | 8 29 1 4 | 119 194 | (+) 78601 | 0.006159 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | 0.006747 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | -0.006993 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.008437 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | -0.011878 |
| 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | -0.011598 |
| 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | 0.008060 |
| 2 1 3 1 | 30 48 1 5 | 141 268 | (-) 89131 | -0.007548 |
| 2 1 3 1 | 12 55 1 5 | 123 275 | (+) 90107 | -0.010329 |
| 3 2 2 2 | 7 5 1 1 | 87 280 | (+) 90781 | 0.008189 |
| 3 2 2 2 | 8 5 1 1 | 88 280 | (+) 90782 | 0.005700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.198328
Printed all double excitations greater than 0.005162
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 337
Number of t2 amplitudes : 118408
Total number of amplitudes in ccsd : 118745
Iter. 1: Coupled cluster RSTAR energy : -124.4736941288659295
Iter. 1: Coupled cluster CCSD energy : -124.4751943965338938
Iter. 2: Coupled cluster CCSD energy : -124.4824258363879750
Iter. 3: Coupled cluster CCSD energy : -124.4825104141036718
Iter. 4: Coupled cluster CCSD energy : -124.4821889301695137
Iter. 5: Coupled cluster CCSD energy : -124.4822214029234431
Iter. 6: Coupled cluster CCSD energy : -124.4822183142916856
Iter. 7: Coupled cluster CCSD energy : -124.4822180357700319
Iter. 8: Coupled cluster CCSD energy : -124.4822181540369428
Iter. 9: Coupled cluster CCSD energy : -124.4822182696109394
Iter. 10: Coupled cluster CCSD energy : -124.4822182555633958
Iter. 11: Coupled cluster CCSD energy : -124.4822182621420268
CCSD energy converged to within 0.10D-07 is -124.482218262142
Final 2-norm of the CC vector function: 6.66099953D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0561619549
Total RSTAR energy: -124.4736941289
Total CCSD energy: -124.4822182621
+--------------------------------------------+
! 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: 118745
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 0.3021088240 8.2207992827
2 0.3474727813 9.4552153552
3 0.5000603422 13.6073340988
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.180109438157402
@@ 1 2 -124.134745480816179
@@ 1 3 -123.982157919976416
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5628 %
Double Excitation Contribution : 4.4372 %
||T1||/||T2|| : 4.6407
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.951175 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.091614 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.051777 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.069520 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.067223 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | -0.049404 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.044616 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.044616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.195512
Printed all double excitations greater than 0.042130
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2519 %
Double Excitation Contribution : 4.7481 %
||T1||/||T2|| : 4.4789
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 222 | | 0.950186 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.090236 |
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.092900 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | -0.057706 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | 0.067057 |
| 1 1 1 1 | 8 2 5 5 | 228 222 | 26100 | -0.045825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.195194
Printed all double excitations greater than 0.043580
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6073 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6529 %
Double Excitation Contribution : 7.3471 %
||T1||/||T2|| : 3.5512
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 5 | 223 | | 0.948430 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | -0.084714 |
| 1 1 1 1 | 6 3 5 5 | 226 223 | 25648 | 0.055738 |
| 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | 0.077222 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | 0.103460 |
| 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | 0.077222 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.103460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.192513
Printed all double excitations greater than 0.054211
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 237153
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 0.2753077326 7.4915044867
2 0.3186284052 8.6703199547
3 0.4671745907 12.7124672812
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.206910529579801
@@ 1 2 -124.163589856919927
@@ 1 3 -124.015043671422788
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1406 %
Double Excitation Contribution (+/-): 0.1183 % / 0.7411 %
||T1||/||T2|| : 10.7408
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.949669 |
| 1 1 | 3 5 | 223 | | -0.214389 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.029633 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.026262 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | -0.023563 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | -0.026825 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.020642 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.020642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.199139
Printed all double excitations greater than 0.018540
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2114 %
Double Excitation Contribution (+/-): 0.0591 % / 0.7295 %
||T1||/||T2|| : 11.2162
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 222 | | 0.967663 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.040748 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.026079 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | -0.022652 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.026955 |
| 1 1 1 1 | 8 2 5 5 | 228 222 | (-) 26100 | -0.021120 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.199210
Printed all double excitations greater than 0.017761
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9328 %
Double Excitation Contribution (+/-): 0.1242 % / 0.9430 %
||T1||/||T2|| : 9.6281
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.232837 |
| 1 1 | 3 5 | 223 | | 0.938286 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.050495 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.025153 |
| 1 1 1 1 | 5 3 5 5 | 225 223 | (-) 25423 | -0.021058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.198930
Printed all double excitations greater than 0.020661
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
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 0.2615734134 7.1177746507
2 0.3828848169 10.4188258619
3 0.5561557653 15.1337682097
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.220644848757431
@@ 2 2 -124.099333445203243
@@ 2 3 -123.926062496858464
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8199 %
Double Excitation Contribution : 5.1801 %
||T1||/||T2|| : 4.2784
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.919053 |
| 2 1 | 2 5 | 126 | | 0.303719 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.088847 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.057929 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.075491 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.049730 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | -0.054263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.194751
Printed all double excitations greater than 0.045520
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4188 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8110 %
Double Excitation Contribution : 5.1890 %
||T1||/||T2|| : 4.2745
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | -0.297588 |
| 2 1 | 2 5 | 126 | | 0.899943 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 24 23 3 4 | 86 188 | 42348 | 0.047535 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.086754 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.105388 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.060337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.194742
Printed all double excitations greater than 0.045559
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.3442 %
Double Excitation Contribution : 13.6558 %
||T1||/||T2|| : 2.5145
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 5 | 127 | | 0.908029 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.178480 |
| 2 1 1 1 | 27 23 3 4 | 89 188 | 42351 | 0.076560 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.086584 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.174232 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.078545 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.085696 |
| 1 1 2 1 | 40 24 1 4 | 195 189 | 42683 | -0.076844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.185843
Printed all double excitations greater than 0.073908
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
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 0.1695202861 4.6128816368
2 0.3554195351 9.6714575256
3 0.5575991109 15.1730436417
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.312697976029042
@@ 2 2 -124.126798727032849
@@ 2 3 -123.924619151247995
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6129 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4761 %
Double Excitation Contribution (+/-): 0.0640 % / 0.4600 %
||T1||/||T2|| : 13.7793
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.785689 |
| 2 1 | 2 5 | 126 | | 0.597758 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.023856 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.018046 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.015560 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.016993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.199475
Printed all double excitations greater than 0.014476
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9213 %
Double Excitation Contribution (+/-): 0.0927 % / 0.9861 %
||T1||/||T2|| : 9.5760
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | -0.601568 |
| 2 1 | 2 5 | 126 | | 0.765183 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.041869 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.027989 |
| 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.027416 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.021150 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.023058 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | -0.022459 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | -0.022774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.198918
Printed all double excitations greater than 0.020773
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5965 %
Double Excitation Contribution (+/-): 0.1050 % / 1.2985 %
||T1||/||T2|| : 8.3815
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 5 | 127 | | 0.978232 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.031623 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.026383 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.024036 |
| 1 1 2 1 | 40 24 1 4 | 195 189 | (-) 42683 | 0.039072 |
| 1 1 2 1 | 41 24 1 4 | 196 189 | (-) 42684 | 0.035116 |
| 1 1 2 1 | 42 24 1 4 | 197 189 | (-) 42685 | -0.027394 |
| 1 1 2 1 | 44 24 1 4 | 199 189 | (-) 42687 | 0.026787 |
| 1 1 2 1 | 47 24 1 4 | 202 189 | (-) 42690 | 0.024982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.198592
Printed all double excitations greater than 0.023694
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
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 0.2615734134 7.1177746507
2 0.3828848169 10.4188258619
3 0.5561557653 15.1337682097
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.220644848757445
@@ 3 2 -124.099333445203385
@@ 3 3 -123.926062496858506
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8199 %
Double Excitation Contribution : 5.1801 %
||T1||/||T2|| : 4.2784
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.919053 |
| 3 1 | 2 5 | 126 | | 0.303719 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.088847 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.057929 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.075491 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.049730 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | -0.054263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.194751
Printed all double excitations greater than 0.045520
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4188 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8110 %
Double Excitation Contribution : 5.1890 %
||T1||/||T2|| : 4.2745
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | -0.297588 |
| 3 1 | 2 5 | 126 | | 0.899943 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 24 23 3 4 | 86 188 | 42348 | 0.047535 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.086754 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.105388 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.060337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.194742
Printed all double excitations greater than 0.045559
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.3442 %
Double Excitation Contribution : 13.6558 %
||T1||/||T2|| : 2.5145
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 5 | 127 | | 0.908029 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.178480 |
| 3 1 1 1 | 27 23 3 4 | 89 188 | 42351 | 0.076560 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.086584 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.174232 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.078545 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.085696 |
| 1 1 3 1 | 24 24 1 4 | 195 189 | 42683 | -0.076844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.185843
Printed all double excitations greater than 0.073908
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
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 0.1695202861 4.6128816368
2 0.3554195351 9.6714575256
3 0.5575991109 15.1730436417
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.312697976029042
@@ 3 2 -124.126798727032977
@@ 3 3 -123.924619151248095
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6129 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4761 %
Double Excitation Contribution (+/-): 0.0640 % / 0.4600 %
||T1||/||T2|| : 13.7793
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.785689 |
| 3 1 | 2 5 | 126 | | 0.597758 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.023856 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.018046 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.015560 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.016993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.199475
Printed all double excitations greater than 0.014476
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9213 %
Double Excitation Contribution (+/-): 0.0927 % / 0.9861 %
||T1||/||T2|| : 9.5760
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | -0.601568 |
| 3 1 | 2 5 | 126 | | 0.765183 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.041869 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.027989 |
| 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.027416 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.021150 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.023058 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | -0.022459 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | -0.022774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.198918
Printed all double excitations greater than 0.020773
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5965 %
Double Excitation Contribution (+/-): 0.1050 % / 1.2985 %
||T1||/||T2|| : 8.3815
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 5 | 127 | | 0.978232 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.031623 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.026383 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.024036 |
| 1 1 3 1 | 24 24 1 4 | 195 189 | (-) 42683 | 0.039072 |
| 1 1 3 1 | 25 24 1 4 | 196 189 | (-) 42684 | 0.035116 |
| 1 1 3 1 | 26 24 1 4 | 197 189 | (-) 42685 | -0.027394 |
| 1 1 3 1 | 28 24 1 4 | 199 189 | (-) 42687 | 0.026787 |
| 1 1 3 1 | 31 24 1 4 | 202 189 | (-) 42690 | 0.024982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.198592
Printed all double excitations greater than 0.023694
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 99072
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 0.4614343946 12.5562686003
2 0.5618190672 15.2878744943
3 0.6105857939 16.6148846307
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.020783867498025
@@ 4 2 -123.920399194933850
@@ 4 3 -123.871632468250866
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.4774 %
Double Excitation Contribution : 34.5226 %
||T1||/||T2|| : 1.3772
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.796999 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.333938 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.282727 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.282727 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.202657 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.161836
Printed all double excitations greater than 0.117512
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 45.7310 %
Double Excitation Contribution : 54.2690 %
||T1||/||T2|| : 0.9180
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 | 112 | | 0.231556 |
| 2 3 | 2 1 | 113 | | 0.141340 |
| 3 2 | 1 1 | 81 | | 0.231556 |
| 3 2 | 2 1 | 82 | | 0.141340 |
| 4 1 | 1 5 | 65 | | 0.549709 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.432995 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.353246 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.353246 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | 0.189846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.135249
Printed all double excitations greater than 0.147335
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.6149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9161 %
Double Excitation Contribution : 7.0839 %
||T1||/||T2|| : 3.6217
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 | 112 | | 0.559124 |
| 2 3 | 2 1 | 113 | | 0.360057 |
| 3 2 | 1 1 | 81 | | -0.559124 |
| 3 2 | 2 1 | 82 | | -0.360057 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.093112 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.093112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9497
Printed all single excitations greater than 0.192786
Printed all double excitations greater than 0.053231
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 198002
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 0.4782058173 13.0126422253
2 0.5091017850 13.8533642725
3 0.5945111037 16.1774700600
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.004012444865978
@@ 4 2 -123.973116477182216
@@ 4 3 -123.887707158436683
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9093 %
Double Excitation Contribution (+/-): 0.0850 % / 1.0057 %
||T1||/||T2|| : 9.5229
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.984660 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.022144 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.022144 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.041528 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.032428 |
| 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | -0.030712 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.027596 |
| 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | 0.026874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.198906
Printed all double excitations greater than 0.020887
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.0562 %
Double Excitation Contribution (+/-): 0.4784 % / 77.4654 %
||T1||/||T2|| : 0.5320
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 | 112 | | 0.270161 |
| 2 3 | 2 1 | 113 | | 0.183361 |
| 3 2 | 1 1 | 81 | | -0.270161 |
| 3 2 | 2 1 | 82 | | -0.183361 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.514075 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.436102 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.436102 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | 0.295421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.093928
Printed all double excitations greater than 0.176572
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0329 %
Double Excitation Contribution (+/-): 0.3576 % / 1.6095 %
||T1||/||T2|| : 7.0595
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 | 112 | | 0.558190 |
| 2 3 | 2 1 | 113 | | 0.380223 |
| 3 2 | 1 1 | 81 | | 0.558190 |
| 3 2 | 2 1 | 82 | | 0.380223 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.039948 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.039948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.198023
Printed all double excitations greater than 0.028051
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 337
Number of t2 amplitudes : 118408
Total number of amplitudes in ccsd : 118745
Iter. 1: Coupled cluster RSTAR energy : -124.4822182621420268
Iter. 1: Coupled cluster CC3 energy : -124.4937875452280878
Iter. 2: Coupled cluster CC3 energy : -124.4936568577340523
Iter. 3: Coupled cluster CC3 energy : -124.4940728286138096
Iter. 4: Coupled cluster CC3 energy : -124.4941661706352676
Iter. 5: Coupled cluster CC3 energy : -124.4941492268717838
Iter. 6: Coupled cluster CC3 energy : -124.4941503729093881
Iter. 7: Coupled cluster CC3 energy : -124.4941508034076634
Iter. 8: Coupled cluster CC3 energy : -124.4941506473399500
Iter. 9: Coupled cluster CC3 energy : -124.4941506600201677
Iter. 10: Coupled cluster CC3 energy : -124.4941506571579026
CC3 energy converged to within 0.10D-07 is -124.494150657158
Final 2-norm of the CC vector function: 2.78946747D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0561619549
Total RSTAR energy: -124.4822182621
Total CC3 energy: -124.4941506572
+--------------------------------------------+
! 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: 118745
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= 0.500060
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2976197633 8.0986457290
2 0.3450023624 9.3879918370
3 0.4929250132 13.4131719213
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.196530893808983
@@ 1 2 -124.149148294744663
@@ 1 3 -124.001225643942519
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7037 %
Double Excitation Contribution : 5.2963 %
||T1||/||T2|| : 4.2286
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.945838 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.101895 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.052154 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.071718 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.074468 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | -0.049346 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.053965 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.053965 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.194632
Printed all double excitations greater than 0.046028
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5823 %
Double Excitation Contribution : 5.4177 %
||T1||/||T2|| : 4.1783
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 222 | | 0.947508 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.095697 |
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.096109 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | -0.059720 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | 0.068685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.194507
Printed all double excitations greater than 0.046552
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.3335 %
Double Excitation Contribution : 17.6665 %
||T1||/||T2|| : 2.1588
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 5 | 223 | | 0.892382 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | 0.148162 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | 0.206386 |
| 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | 0.148162 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.206386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.181476
Printed all double excitations greater than 0.084063
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= 0.492925
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.297634 8.099032
2 0.345010 9.388204
3 0.492947 13.413759
Converged root to diff. -0.000022 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.001204052767307
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7037 %
Double Excitation Contribution : 5.2963 %
||T1||/||T2|| : 4.2286
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.945843 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.101895 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.052157 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.071719 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.074468 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | -0.049346 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.053965 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.053965 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.194632
Printed all double excitations greater than 0.046028
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5823 %
Double Excitation Contribution : 5.4177 %
||T1||/||T2|| : 4.1783
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 222 | | 0.947509 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.095698 |
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.096109 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | -0.059720 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | 0.068685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.194507
Printed all double excitations greater than 0.046552
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.3334 %
Double Excitation Contribution : 17.6666 %
||T1||/||T2|| : 2.1588
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 5 | 223 | | 0.892381 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | 0.148162 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | 0.206386 |
| 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | 0.148162 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.206386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.181476
Printed all double excitations greater than 0.084063
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= 0.345010
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.298014 8.109369
2 0.345211 9.393669
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= 0.345211
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.298013 8.109360
2 0.345211 9.393664
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 -124.148939851933520
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1094 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7552 %
Double Excitation Contribution : 5.2448 %
||T1||/||T2|| : 4.2505
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.946191 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.101202 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.052111 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.071597 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.074045 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | -0.049378 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.053432 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.053432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.194685
Printed all double excitations greater than 0.045803
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6152 %
Double Excitation Contribution : 5.3848 %
||T1||/||T2|| : 4.1918
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 222 | | 0.947641 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.095340 |
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.095915 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | -0.059622 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | 0.068618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.194541
Printed all double excitations greater than 0.046410
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.298013
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.298126 8.112423
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.298126
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.298126 8.112418
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 -124.196024782956613
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7694 %
Double Excitation Contribution : 5.2306 %
||T1||/||T2|| : 4.2566
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.946268 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.101002 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.052089 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.071583 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.073931 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | -0.049393 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.053286 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.053286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.194699
Printed all double excitations greater than 0.045741
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 237153
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= 0.467175
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2717628713 7.3950439057
2 0.3172541212 8.6329237830
3 0.4640662463 12.6278849269
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.222387785831700
@@ 1 2 -124.176896536002104
@@ 1 3 -124.030084410861178
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9573 %
Double Excitation Contribution (+/-): 0.1527 % / 0.8900 %
||T1||/||T2|| : 9.7420
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.951405 |
| 1 1 | 3 5 | 223 | | -0.209625 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.032230 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.028140 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | -0.024603 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | -0.027487 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.024968 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.024968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.198955
Printed all double excitations greater than 0.020422
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0911 %
Double Excitation Contribution (+/-): 0.0739 % / 0.8350 %
||T1||/||T2|| : 10.4416
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 222 | | 0.969913 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.043434 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.026616 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | -0.024358 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.027485 |
| 1 1 1 1 | 8 2 5 5 | 228 222 | (-) 26100 | -0.021266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.199089
Printed all double excitations greater than 0.019067
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7089 %
Double Excitation Contribution (+/-): 0.1560 % / 1.1352 %
||T1||/||T2|| : 8.7437
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.221347 |
| 1 1 | 3 5 | 223 | | 0.941013 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.055196 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.026300 |
| 1 1 1 1 | 5 3 5 5 | 225 223 | (-) 25423 | -0.023048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.198705
Printed all double excitations greater than 0.022726
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= 0.464066
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.271767 7.395163
2 0.317256 8.632974
3 0.464069 12.627971
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 -124.030081237429400
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9573 %
Double Excitation Contribution (+/-): 0.1527 % / 0.8900 %
||T1||/||T2|| : 9.7421
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.951403 |
| 1 1 | 3 5 | 223 | | -0.209627 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.032229 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.028140 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | -0.024602 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | -0.027487 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.024968 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.024968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.198955
Printed all double excitations greater than 0.020422
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0911 %
Double Excitation Contribution (+/-): 0.0739 % / 0.8350 %
||T1||/||T2|| : 10.4416
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 222 | | 0.969912 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.043434 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.026617 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | -0.024358 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.027485 |
| 1 1 1 1 | 8 2 5 5 | 228 222 | (-) 26100 | -0.021266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.199089
Printed all double excitations greater than 0.019067
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7089 %
Double Excitation Contribution (+/-): 0.1560 % / 1.1352 %
||T1||/||T2|| : 8.7437
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.221354 |
| 1 1 | 3 5 | 223 | | 0.941011 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.055196 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.026300 |
| 1 1 1 1 | 5 3 5 5 | 225 223 | (-) 25423 | -0.023048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.198705
Printed all double excitations greater than 0.022726
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= 0.317256
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.272087 7.403856
2 0.317419 8.637397
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= 0.317419
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.272087 7.403851
2 0.317418 8.637395
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 -124.176732230240944
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9668 %
Double Excitation Contribution (+/-): 0.1510 % / 0.8822 %
||T1||/||T2|| : 9.7871
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.951317 |
| 1 1 | 3 5 | 223 | | -0.209865 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.032056 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.028043 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | -0.024560 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | -0.027468 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.024735 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.024735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198964
Printed all double excitations greater than 0.020329
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0969 %
Double Excitation Contribution (+/-): 0.0732 % / 0.8299 %
||T1||/||T2|| : 10.4753
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 222 | | 0.969803 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.043279 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.026597 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | -0.024274 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.027451 |
| 1 1 1 1 | 8 2 5 5 | 228 222 | (-) 26100 | -0.021270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.199095
Printed all double excitations greater than 0.019006
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.272087
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.272176 7.406298
Converged root to diff. -0.000090 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.221974202045388
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4063 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9690 %
Double Excitation Contribution (+/-): 0.1506 % / 0.8804 %
||T1||/||T2|| : 9.7978
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.951323 |
| 1 1 | 3 5 | 223 | | -0.209895 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.032017 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.028007 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | -0.024539 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | -0.027465 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.024692 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.024692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.198966
Printed all double excitations greater than 0.020307
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
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= 0.556156
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2589014488 7.0450667958
2 0.3803510930 10.3498797256
3 0.5478893677 14.9088280885
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.235249208356890
@@ 2 2 -124.113799564182571
@@ 2 3 -123.946261289477903
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0488 %
Double Excitation Contribution : 5.9512 %
||T1||/||T2|| : 3.9753
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.917577 |
| 2 1 | 2 5 | 126 | | 0.295643 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.099252 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.060296 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.079969 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.053768 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | -0.055454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.193957
Printed all double excitations greater than 0.048790
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8645 %
Double Excitation Contribution : 6.1355 %
||T1||/||T2|| : 3.9113
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | -0.288366 |
| 2 1 | 2 5 | 126 | | 0.898088 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 24 23 3 4 | 86 188 | 42348 | 0.050687 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.098129 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.115518 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.063232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.193767
Printed all double excitations greater than 0.049540
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9088 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.6716 %
Double Excitation Contribution : 24.3284 %
||T1||/||T2|| : 1.7636
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 5 | 127 | | 0.848304 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.167893 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.228507 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.178305 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.225461 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.105504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9454
Printed all single excitations greater than 0.173979
Printed all double excitations greater than 0.098648
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= 0.547889
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.258917 7.045482
2 0.380365 10.350261
3 0.547924 14.909777
Converged root to diff. -0.000035 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -123.946226421986751
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0494 %
Double Excitation Contribution : 5.9506 %
||T1||/||T2|| : 3.9755
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.917576 |
| 2 1 | 2 5 | 126 | | 0.295658 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.099231 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.060311 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.079965 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.053759 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | -0.055453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.193958
Printed all double excitations greater than 0.048788
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8645 %
Double Excitation Contribution : 6.1355 %
||T1||/||T2|| : 3.9113
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | -0.288360 |
| 2 1 | 2 5 | 126 | | 0.898090 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 24 23 3 4 | 86 188 | 42348 | 0.050687 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.098119 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.115525 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.063234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.193767
Printed all double excitations greater than 0.049540
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.7143 %
Double Excitation Contribution : 24.2857 %
||T1||/||T2|| : 1.7657
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 5 | 127 | | 0.848550 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.167581 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.228358 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.177965 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.225260 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.105450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9454
Printed all single excitations greater than 0.174028
Printed all double excitations greater than 0.098561
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= 0.380365
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259243 7.054349
2 0.380668 10.358517
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= 0.380668
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259242 7.054335
2 0.380668 10.358504
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 -124.113482613787923
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0942 %
Double Excitation Contribution : 5.9058 %
||T1||/||T2|| : 3.9915
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.917729 |
| 2 1 | 2 5 | 126 | | 0.295963 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.098578 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.060165 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.079751 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.053542 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | -0.055435 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.194004
Printed all double excitations greater than 0.048604
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9230 %
Double Excitation Contribution : 6.0770 %
||T1||/||T2|| : 3.9314
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | -0.288594 |
| 2 1 | 2 5 | 126 | | 0.898309 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 24 23 3 4 | 86 188 | 42348 | 0.050547 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.097204 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.114915 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.063105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.193828
Printed all double excitations greater than 0.049303
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.259242
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259455 7.060117
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.259455
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259454 7.060109
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 -124.234696428099369
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0601 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1219 %
Double Excitation Contribution : 5.8781 %
||T1||/||T2|| : 4.0015
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.917852 |
| 2 1 | 2 5 | 126 | | 0.296079 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.098175 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.060110 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.079615 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.053411 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | -0.055426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.194033
Printed all double excitations greater than 0.048489
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
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= 0.557599
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1692882619 4.6065679371
2 0.3529278527 9.6036553972
3 0.5543026341 15.0833419456
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.324862395247294
@@ 2 2 -124.141222804497019
@@ 2 3 -123.939848023040639
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3834 %
Double Excitation Contribution (+/-): 0.0757 % / 0.5408 %
||T1||/||T2|| : 12.6959
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.789210 |
| 2 1 | 2 5 | 126 | | 0.592689 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.026820 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.018776 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.016682 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.018535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.199382
Printed all double excitations greater than 0.015704
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7292 %
Double Excitation Contribution (+/-): 0.1196 % / 1.1512 %
||T1||/||T2|| : 8.8144
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | -0.596237 |
| 2 1 | 2 5 | 126 | | 0.768250 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.024874 |
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.046424 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.029060 |
| 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.028999 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.023939 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | -0.023519 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | -0.022864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.198725
Printed all double excitations greater than 0.022546
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5729 %
Double Excitation Contribution (+/-): 0.1420 % / 2.2851 %
||T1||/||T2|| : 6.3404
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 5 | 127 | | 0.974449 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.058179 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.046727 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.050527 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.035238 |
| 1 1 2 1 | 40 24 1 4 | 195 189 | (-) 42683 | 0.040639 |
| 1 1 2 1 | 41 24 1 4 | 196 189 | (-) 42684 | 0.039265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.197558
Printed all double excitations greater than 0.031158
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= 0.554303
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.169291 4.606649
2 0.352931 9.603738
3 0.554306 15.083429
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 -123.939844825346114
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3834 %
Double Excitation Contribution (+/-): 0.0757 % / 0.5408 %
||T1||/||T2|| : 12.6959
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.789208 |
| 2 1 | 2 5 | 126 | | 0.592692 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.026820 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.018776 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.016682 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.018535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.199382
Printed all double excitations greater than 0.015704
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7292 %
Double Excitation Contribution (+/-): 0.1196 % / 1.1512 %
||T1||/||T2|| : 8.8144
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | -0.596237 |
| 2 1 | 2 5 | 126 | | 0.768249 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.024874 |
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.046424 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.029060 |
| 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.028999 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.023939 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | -0.023519 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | -0.022864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.198725
Printed all double excitations greater than 0.022546
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0834 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5729 %
Double Excitation Contribution (+/-): 0.1420 % / 2.2851 %
||T1||/||T2|| : 6.3404
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 5 | 127 | | 0.974450 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.058179 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.046727 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.050527 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.035238 |
| 1 1 2 1 | 40 24 1 4 | 195 189 | (-) 42683 | 0.040639 |
| 1 1 2 1 | 41 24 1 4 | 196 189 | (-) 42684 | 0.039265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.197558
Printed all double excitations greater than 0.031159
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= 0.352931
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.169532 4.613202
2 0.353268 9.612898
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= 0.353268
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.169532 4.613195
2 0.353267 9.612891
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 -124.140883414421580
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3887 %
Double Excitation Contribution (+/-): 0.0751 % / 0.5362 %
||T1||/||T2|| : 12.7509
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.789018 |
| 2 1 | 2 5 | 126 | | 0.592987 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.026627 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.018713 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.016637 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.018449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.199388
Printed all double excitations greater than 0.015637
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6129 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7429 %
Double Excitation Contribution (+/-): 0.1177 % / 1.1395 %
||T1||/||T2|| : 8.8626
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | -0.596521 |
| 2 1 | 2 5 | 126 | | 0.768119 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.024562 |
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.046164 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.028992 |
| 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.028931 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.023820 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | -0.023417 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | -0.022861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.198739
Printed all double excitations greater than 0.022424
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.169532
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.169727 4.618499
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.169727
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.169727 4.618495
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 -124.324424074585366
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3930 %
Double Excitation Contribution (+/-): 0.0746 % / 0.5324 %
||T1||/||T2|| : 12.7958
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.788935 |
| 2 1 | 2 5 | 126 | | 0.593142 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.026477 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.018669 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.016600 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.018387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.199392
Printed all double excitations greater than 0.015583
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
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= 0.556156
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2589014488 7.0450667958
2 0.3803510930 10.3498797256
3 0.5478893677 14.9088280885
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.235249208356890
@@ 3 2 -124.113799564182543
@@ 3 3 -123.946261289477917
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0488 %
Double Excitation Contribution : 5.9512 %
||T1||/||T2|| : 3.9753
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.917577 |
| 3 1 | 2 5 | 126 | | 0.295643 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.099252 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.060296 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.079969 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.053768 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | -0.055454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.193957
Printed all double excitations greater than 0.048790
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8645 %
Double Excitation Contribution : 6.1355 %
||T1||/||T2|| : 3.9113
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | -0.288366 |
| 3 1 | 2 5 | 126 | | 0.898088 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 24 23 3 4 | 86 188 | 42348 | 0.050687 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.098129 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.115518 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.063232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.193767
Printed all double excitations greater than 0.049540
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9088 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.6716 %
Double Excitation Contribution : 24.3284 %
||T1||/||T2|| : 1.7636
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 5 | 127 | | 0.848304 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.167893 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.228507 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.178305 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.225461 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.105504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9454
Printed all single excitations greater than 0.173979
Printed all double excitations greater than 0.098648
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= 0.547889
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.258917 7.045482
2 0.380365 10.350261
3 0.547924 14.909777
Converged root to diff. -0.000035 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -123.946226421986765
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0494 %
Double Excitation Contribution : 5.9506 %
||T1||/||T2|| : 3.9755
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.917576 |
| 3 1 | 2 5 | 126 | | 0.295658 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.099231 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.060311 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.079965 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.053759 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | -0.055453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.193958
Printed all double excitations greater than 0.048788
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8645 %
Double Excitation Contribution : 6.1355 %
||T1||/||T2|| : 3.9113
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | -0.288360 |
| 3 1 | 2 5 | 126 | | 0.898090 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 24 23 3 4 | 86 188 | 42348 | 0.050687 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.098119 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.115525 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.063234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.193767
Printed all double excitations greater than 0.049540
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.7143 %
Double Excitation Contribution : 24.2857 %
||T1||/||T2|| : 1.7657
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 5 | 127 | | 0.848550 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.167581 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.228358 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.177965 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.225260 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.105450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9454
Printed all single excitations greater than 0.174028
Printed all double excitations greater than 0.098561
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= 0.380365
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259243 7.054349
2 0.380668 10.358517
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= 0.380668
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259242 7.054335
2 0.380668 10.358504
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 -124.113482613787895
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0942 %
Double Excitation Contribution : 5.9058 %
||T1||/||T2|| : 3.9915
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.917729 |
| 3 1 | 2 5 | 126 | | 0.295963 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.098578 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.060165 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.079751 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.053542 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | -0.055435 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.194004
Printed all double excitations greater than 0.048604
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9230 %
Double Excitation Contribution : 6.0770 %
||T1||/||T2|| : 3.9314
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | -0.288594 |
| 3 1 | 2 5 | 126 | | 0.898309 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 24 23 3 4 | 86 188 | 42348 | 0.050547 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.097204 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.114915 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.063105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.193828
Printed all double excitations greater than 0.049303
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.259242
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259455 7.060117
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.259455
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259454 7.060109
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 -124.234696428099369
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0601 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1219 %
Double Excitation Contribution : 5.8781 %
||T1||/||T2|| : 4.0015
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.917852 |
| 3 1 | 2 5 | 126 | | 0.296079 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.098175 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.060110 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.079615 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.053411 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | -0.055426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.194033
Printed all double excitations greater than 0.048489
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
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= 0.557599
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1692882619 4.6065679371
2 0.3529278527 9.6036553972
3 0.5543026341 15.0833419456
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.324862395247294
@@ 3 2 -124.141222804497005
@@ 3 3 -123.939848023040653
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3834 %
Double Excitation Contribution (+/-): 0.0757 % / 0.5408 %
||T1||/||T2|| : 12.6959
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.789210 |
| 3 1 | 2 5 | 126 | | 0.592689 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.026820 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.018776 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.016682 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.018535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.199382
Printed all double excitations greater than 0.015704
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7292 %
Double Excitation Contribution (+/-): 0.1196 % / 1.1512 %
||T1||/||T2|| : 8.8144
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | -0.596237 |
| 3 1 | 2 5 | 126 | | 0.768250 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.024874 |
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.046424 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.029060 |
| 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.028999 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.023939 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | -0.023519 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | -0.022864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.198725
Printed all double excitations greater than 0.022546
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5729 %
Double Excitation Contribution (+/-): 0.1420 % / 2.2851 %
||T1||/||T2|| : 6.3404
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 5 | 127 | | 0.974449 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.058179 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.046727 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.050527 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.035238 |
| 1 1 3 1 | 24 24 1 4 | 195 189 | (-) 42683 | 0.040639 |
| 1 1 3 1 | 25 24 1 4 | 196 189 | (-) 42684 | 0.039265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.197558
Printed all double excitations greater than 0.031158
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= 0.554303
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.169291 4.606649
2 0.352931 9.603738
3 0.554306 15.083429
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 -123.939844825346142
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3834 %
Double Excitation Contribution (+/-): 0.0757 % / 0.5408 %
||T1||/||T2|| : 12.6959
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.789208 |
| 3 1 | 2 5 | 126 | | 0.592692 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.026820 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.018776 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.016682 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.018535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.199382
Printed all double excitations greater than 0.015704
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7292 %
Double Excitation Contribution (+/-): 0.1196 % / 1.1512 %
||T1||/||T2|| : 8.8144
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | -0.596237 |
| 3 1 | 2 5 | 126 | | 0.768249 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.024874 |
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.046424 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.029060 |
| 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.028999 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.023939 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | -0.023519 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | -0.022864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.198725
Printed all double excitations greater than 0.022546
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0834 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5729 %
Double Excitation Contribution (+/-): 0.1420 % / 2.2851 %
||T1||/||T2|| : 6.3404
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 5 | 127 | | 0.974450 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.058179 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.046727 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.050527 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.035238 |
| 1 1 3 1 | 24 24 1 4 | 195 189 | (-) 42683 | 0.040639 |
| 1 1 3 1 | 25 24 1 4 | 196 189 | (-) 42684 | 0.039265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.197558
Printed all double excitations greater than 0.031159
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= 0.352931
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.169532 4.613202
2 0.353268 9.612898
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= 0.353268
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.169532 4.613195
2 0.353267 9.612891
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 -124.140883414421566
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3887 %
Double Excitation Contribution (+/-): 0.0751 % / 0.5362 %
||T1||/||T2|| : 12.7509
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.789018 |
| 3 1 | 2 5 | 126 | | 0.592987 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.026627 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.018713 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.016637 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.018449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.199388
Printed all double excitations greater than 0.015637
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6129 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7429 %
Double Excitation Contribution (+/-): 0.1177 % / 1.1395 %
||T1||/||T2|| : 8.8626
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | -0.596521 |
| 3 1 | 2 5 | 126 | | 0.768119 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.024562 |
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.046164 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.028992 |
| 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.028931 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.023820 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | -0.023417 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | -0.022861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.198739
Printed all double excitations greater than 0.022424
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.169532
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.169727 4.618499
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.169727
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.169727 4.618495
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 -124.324424074585366
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3930 %
Double Excitation Contribution (+/-): 0.0746 % / 0.5324 %
||T1||/||T2|| : 12.7958
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.788935 |
| 3 1 | 2 5 | 126 | | 0.593142 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.026477 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.018669 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.016600 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.018387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.199392
Printed all double excitations greater than 0.015583
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 99072
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= 0.610586
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4422374604 12.0338934472
2 0.5386742988 14.6580733090
3 0.6050881988 16.4652874574
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.051913196751286
@@ 4 2 -123.955476358344328
@@ 4 3 -123.889062458396836
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 46.2041 %
Double Excitation Contribution : 53.7959 %
||T1||/||T2|| : 0.9268
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.662775 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.429122 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.357661 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.357661 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.248633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.135947
Printed all double excitations greater than 0.146691
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 54.9098 %
Double Excitation Contribution : 45.0902 %
||T1||/||T2|| : 1.1035
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 | 112 | | 0.150445 |
| 3 2 | 1 1 | 81 | | 0.150445 |
| 4 1 | 1 5 | 65 | | 0.696502 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.391986 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.311783 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.311783 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | 0.156585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9502
Printed all single excitations greater than 0.148202
Printed all double excitations greater than 0.134298
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.9852 %
Double Excitation Contribution : 15.0148 %
||T1||/||T2|| : 2.3791
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 | 112 | | 0.540196 |
| 2 3 | 2 1 | 113 | | 0.336726 |
| 3 2 | 1 1 | 81 | | -0.540196 |
| 3 2 | 2 1 | 82 | | -0.336726 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.190780 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.190780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9398
Printed all single excitations greater than 0.184375
Printed all double excitations greater than 0.077498
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= 0.605088
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.442276 12.034936
2 0.538709 14.659017
3 0.605103 16.465687
Converged root to diff. -0.000015 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -123.889047764932116
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 46.2330 %
Double Excitation Contribution : 53.7670 %
||T1||/||T2|| : 0.9273
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.663007 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.428991 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.357557 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.357557 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.248581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.135990
Printed all double excitations greater than 0.146652
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 54.8855 %
Double Excitation Contribution : 45.1145 %
||T1||/||T2|| : 1.1030
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 | 112 | | 0.150461 |
| 3 2 | 1 1 | 81 | | 0.150461 |
| 4 1 | 1 5 | 65 | | 0.696316 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.392106 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.311883 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.311883 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | 0.156655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9502
Printed all single excitations greater than 0.148170
Printed all double excitations greater than 0.134335
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4657 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.9905 %
Double Excitation Contribution : 15.0095 %
||T1||/||T2|| : 2.3796
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 | 112 | | 0.540219 |
| 2 3 | 2 1 | 113 | | 0.336731 |
| 3 2 | 1 1 | 81 | | -0.540219 |
| 3 2 | 2 1 | 82 | | -0.336731 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.190759 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.190759 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9398
Printed all single excitations greater than 0.184381
Printed all double excitations greater than 0.077484
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= 0.538709
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.442732 12.047347
2 0.539137 14.670655
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= 0.539137
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.442729 12.047271
2 0.539134 14.670585
Converged root to diff. 0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -123.955016556090200
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 46.5943 %
Double Excitation Contribution : 53.4057 %
||T1||/||T2|| : 0.9341
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.665762 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.427097 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.356398 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.356398 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.248086 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.136520
Printed all double excitations greater than 0.146158
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 54.6650 %
Double Excitation Contribution : 45.3350 %
||T1||/||T2|| : 1.0981
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 | 112 | | 0.151455 |
| 3 2 | 1 1 | 81 | | 0.151455 |
| 4 1 | 1 5 | 65 | | 0.694099 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.392842 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.313018 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.313018 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | 0.157819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9502
Printed all single excitations greater than 0.147872
Printed all double excitations greater than 0.134662
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.442729
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.443350 12.064165
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.443350
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.443346 12.064061
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 -124.050804550819194
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 47.0921 %
Double Excitation Contribution : 52.9079 %
||T1||/||T2|| : 0.9434
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.669537 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.424552 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.354762 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.354762 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.247335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.137247
Printed all double excitations greater than 0.145476
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 198002
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= 0.594511
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4662747209 12.6879805768
2 0.4759724473 12.9518691372
3 0.5909935200 16.0817517381
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.027875936293057
@@ 4 2 -124.018178209844208
@@ 4 3 -123.903157137164612
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.8953 %
Double Excitation Contribution (+/-): 0.6451 % / 87.4596 %
||T1||/||T2|| : 0.3674
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 | 112 | | 0.197819 |
| 2 3 | 2 1 | 113 | | 0.135275 |
| 3 2 | 1 1 | 81 | | -0.197819 |
| 3 2 | 2 1 | 82 | | -0.135275 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.545930 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.460250 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.460250 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | 0.318983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.068979
Printed all double excitations greater than 0.187728
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6955 %
Double Excitation Contribution (+/-): 0.1082 % / 1.1962 %
||T1||/||T2|| : 8.6983
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.983865 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.026766 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.026766 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.045293 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.033563 |
| 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | -0.031919 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.029312 |
| 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | 0.027228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.198691
Printed all double excitations greater than 0.022843
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7493 %
Double Excitation Contribution (+/-): 0.5117 % / 2.7390 %
||T1||/||T2|| : 5.4555
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 | 112 | | 0.557514 |
| 2 3 | 2 1 | 113 | | 0.374330 |
| 3 2 | 1 1 | 81 | | 0.557514 |
| 3 2 | 2 1 | 82 | | 0.374330 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.065688 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.065688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.196722
Printed all double excitations greater than 0.036059
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= 0.590994
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.466313 12.689027
2 0.475975 12.951946
3 0.590985 16.081527
Converged root to diff. 0.000008 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -123.903165392918666
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.8953 %
Double Excitation Contribution (+/-): 0.6451 % / 87.4596 %
||T1||/||T2|| : 0.3674
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 | 112 | | 0.197819 |
| 2 3 | 2 1 | 113 | | 0.135275 |
| 3 2 | 1 1 | 81 | | -0.197819 |
| 3 2 | 2 1 | 82 | | -0.135275 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.545930 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.460250 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.460250 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | 0.318983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.068979
Printed all double excitations greater than 0.187728
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6956 %
Double Excitation Contribution (+/-): 0.1082 % / 1.1962 %
||T1||/||T2|| : 8.6983
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.983864 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.026765 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.026765 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.045293 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.033563 |
| 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | -0.031919 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.029312 |
| 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | 0.027228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.198691
Printed all double excitations greater than 0.022842
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7493 %
Double Excitation Contribution (+/-): 0.5117 % / 2.7390 %
||T1||/||T2|| : 5.4555
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 | 112 | | 0.557514 |
| 2 3 | 2 1 | 113 | | 0.374330 |
| 3 2 | 1 1 | 81 | | 0.557514 |
| 3 2 | 2 1 | 82 | | 0.374330 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.065688 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.065688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.196722
Printed all double excitations greater than 0.036059
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= 0.475975
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.467671 12.725963
2 0.476146 12.956588
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= 0.476146
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.467669 12.725916
2 0.476146 12.956585
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 -124.018004920644074
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.0593 %
Double Excitation Contribution (+/-): 0.6374 % / 87.3033 %
||T1||/||T2|| : 0.3703
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 | 112 | | 0.199120 |
| 2 3 | 2 1 | 113 | | 0.136311 |
| 3 2 | 1 1 | 81 | | -0.199120 |
| 3 2 | 2 1 | 82 | | -0.136311 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.544822 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.460102 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.460102 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | 0.319147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.069453
Printed all double excitations greater than 0.187553
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9566 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7031 %
Double Excitation Contribution (+/-): 0.1073 % / 1.1896 %
||T1||/||T2|| : 8.7240
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.983895 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.026674 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.026674 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.045128 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.033509 |
| 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | -0.031878 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.029246 |
| 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | 0.027223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.198699
Printed all double excitations greater than 0.022776
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.467669
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.467763 12.728470
Converged root to diff. -0.000094 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.026387972654859
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.0647 %
Double Excitation Contribution (+/-): 0.6371 % / 87.2981 %
||T1||/||T2|| : 0.3704
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 | 112 | | 0.199166 |
| 2 3 | 2 1 | 113 | | 0.136342 |
| 3 2 | 1 1 | 81 | | -0.199166 |
| 3 2 | 2 1 | 82 | | -0.136342 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.544780 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.460104 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.460104 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | 0.319139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.069469
Printed all double excitations greater than 0.187548
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -124.0561619549
Total MP2 energy: -124.4705016889
Total CC2 energy: -124.4736941289
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3016235 | 8.20759 | 66198.707 | 97.24 |
| ^1A1 | 2 | 0.3492248 | 9.50289 | 76645.974 | 97.54 |
| ^1A1 | 3 | 0.5022690 | 13.66743 | 110235.298 | 97.14 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2726925 | 7.42034 | 59849.080 | 99.46 |
| ^3A1 | 2 | 0.3161548 | 8.60301 | 69387.952 | 99.55 |
| ^3A1 | 3 | 0.4659420 | 12.67893 | 102262.451 | 99.34 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2625441 | 7.14419 | 57621.773 | 96.91 |
| ^1B1 | 2 | 0.3829840 | 10.42153 | 84055.277 | 97.17 |
| ^1B1 | 3 | 0.5649955 | 15.37431 | 124002.184 | 96.31 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1664235 | 4.52861 | 36525.741 | 99.69 |
| ^3B1 | 2 | 0.3548060 | 9.65476 | 77870.914 | 99.39 |
| ^3B1 | 3 | 0.5588380 | 15.20676 | 122650.766 | 99.40 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2625441 | 7.14419 | 57621.773 | 96.91 |
| ^1B2 | 2 | 0.3829840 | 10.42153 | 84055.277 | 97.17 |
| ^1B2 | 3 | 0.5649955 | 15.37431 | 124002.184 | 96.31 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1664235 | 4.52861 | 36525.741 | 99.69 |
| ^3B2 | 2 | 0.3548060 | 9.65476 | 77870.914 | 99.39 |
| ^3B2 | 3 | 0.5588380 | 15.20676 | 122650.766 | 99.40 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4909242 | 13.35873 | 107745.407 | 95.81 |
| ^1A2 | 2 | 0.6091657 | 16.57624 | 133696.417 | 95.43 |
| ^1A2 | 3 | 0.6106911 | 16.61775 | 134031.206 | 94.89 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4789589 | 13.03313 | 105119.328 | 99.50 |
| ^3A2 | 2 | 0.5947078 | 16.18282 | 130523.278 | 98.57 |
| ^3A2 | 3 | 0.6082832 | 16.55223 | 133502.724 | 98.33 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.1720706236
2 ^1A1 -124.1244693710
3 ^1A1 -123.9714251513
1 ^3A1 -124.2010016523
2 ^3A1 -124.1575393520
3 ^3A1 -124.0077521153
1 ^1B1 -124.2111500113
2 ^1B1 -124.0907101055
3 ^1B1 -123.9086986004
1 ^3B1 -124.3072706080
2 ^3B1 -124.1188881346
3 ^3B1 -123.9148561127
1 ^1B2 -124.2111500113
2 ^1B2 -124.0907101055
3 ^1B2 -123.9086986004
1 ^3B2 -124.3072706080
2 ^3B2 -124.1188881346
3 ^3B2 -123.9148561127
1 ^1A2 -123.9827699259
2 ^1A2 -123.8645284248
3 ^1A2 -123.8630030158
1 ^3A2 -123.9947352237
2 ^3A2 -123.8789863088
3 ^3A2 -123.8654109571
Total SCF energy: -124.0561619549
Total RSTAR energy: -124.4736941289
Total CCSD energy: -124.4822182621
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3021088 | 8.22080 | 66305.222 | 95.56 |
| ^1A1 | 2 | 0.3474728 | 9.45522 | 76261.460 | 95.25 |
| ^1A1 | 3 | 0.5000603 | 13.60733 | 109750.558 | 92.65 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2753077 | 7.49150 | 60423.063 | 99.14 |
| ^3A1 | 2 | 0.3186284 | 8.67032 | 69930.851 | 99.21 |
| ^3A1 | 3 | 0.4671746 | 12.71247 | 102532.970 | 98.93 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2615734 | 7.11777 | 57408.728 | 94.82 |
| ^1B1 | 2 | 0.3828848 | 10.41883 | 84033.503 | 94.81 |
| ^1B1 | 3 | 0.5561558 | 15.13377 | 122062.080 | 86.34 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1695203 | 4.61288 | 37205.402 | 99.48 |
| ^3B1 | 2 | 0.3554195 | 9.67146 | 78005.571 | 98.92 |
| ^3B1 | 3 | 0.5575991 | 15.17304 | 122378.858 | 98.60 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2615734 | 7.11777 | 57408.728 | 94.82 |
| ^1B2 | 2 | 0.3828848 | 10.41883 | 84033.503 | 94.81 |
| ^1B2 | 3 | 0.5561558 | 15.13377 | 122062.080 | 86.34 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1695203 | 4.61288 | 37205.402 | 99.48 |
| ^3B2 | 2 | 0.3554195 | 9.67146 | 78005.571 | 98.92 |
| ^3B2 | 3 | 0.5575991 | 15.17304 | 122378.858 | 98.60 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4614344 | 12.55627 | 101273.143 | 65.48 |
| ^1A2 | 2 | 0.5618191 | 15.28787 | 123305.032 | 45.73 |
| ^1A2 | 3 | 0.6105858 | 16.61488 | 134008.091 | 92.92 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4782058 | 13.01264 | 104954.044 | 98.91 |
| ^3A2 | 2 | 0.5091018 | 13.85336 | 111734.926 | 22.06 |
| ^3A2 | 3 | 0.5945111 | 16.17747 | 130480.104 | 98.03 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.1801094382
2 ^1A1 -124.1347454808
3 ^1A1 -123.9821579200
1 ^3A1 -124.2069105296
2 ^3A1 -124.1635898569
3 ^3A1 -124.0150436714
1 ^1B1 -124.2206448488
2 ^1B1 -124.0993334452
3 ^1B1 -123.9260624969
1 ^3B1 -124.3126979760
2 ^3B1 -124.1267987270
3 ^3B1 -123.9246191512
1 ^1B2 -124.2206448488
2 ^1B2 -124.0993334452
3 ^1B2 -123.9260624969
1 ^3B2 -124.3126979760
2 ^3B2 -124.1267987270
3 ^3B2 -123.9246191512
1 ^1A2 -124.0207838675
2 ^1A2 -123.9203991949
3 ^1A2 -123.8716324683
1 ^3A2 -124.0040124449
2 ^3A2 -123.9731164772
3 ^3A2 -123.8877071584
Total SCF energy: -124.0561619549
Total RSTAR energy: -124.4822182621
Total CC3 energy: -124.4941506572
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2981259 | 8.11242 | 65431.066 | 94.77 |
| ^1A1 | 2 | 0.3452108 | 9.39366 | 75765.014 | 94.62 |
| ^1A1 | 3 | 0.4929466 | 13.41376 | 108189.273 | 82.33 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2721765 | 7.40630 | 59735.827 | 98.97 |
| ^3A1 | 2 | 0.3174184 | 8.63739 | 69665.292 | 99.10 |
| ^3A1 | 3 | 0.4640694 | 12.62797 | 101851.464 | 98.71 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2594542 | 7.06011 | 56943.621 | 94.12 |
| ^1B1 | 2 | 0.3806680 | 10.35850 | 83546.978 | 93.92 |
| ^1B1 | 3 | 0.5479242 | 14.90978 | 120255.468 | 75.71 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1697266 | 4.61850 | 37250.679 | 99.39 |
| ^3B1 | 2 | 0.3532672 | 9.61289 | 77533.197 | 98.74 |
| ^3B1 | 3 | 0.5543058 | 15.08343 | 121656.067 | 97.57 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2594542 | 7.06011 | 56943.621 | 94.12 |
| ^1B2 | 2 | 0.3806680 | 10.35850 | 83546.978 | 93.92 |
| ^1B2 | 3 | 0.5479242 | 14.90978 | 120255.468 | 75.71 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1697266 | 4.61850 | 37250.679 | 99.39 |
| ^3B2 | 2 | 0.3532672 | 9.61289 | 77533.197 | 98.74 |
| ^3B2 | 3 | 0.5543058 | 15.08343 | 121656.067 | 97.57 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4433461 | 12.06406 | 97303.222 | 47.09 |
| ^1A2 | 2 | 0.5391341 | 14.67059 | 118326.257 | 54.67 |
| ^1A2 | 3 | 0.6051029 | 16.46569 | 132804.733 | 84.99 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4677627 | 12.72847 | 102662.042 | 12.06 |
| ^3A2 | 2 | 0.4761457 | 12.95658 | 104501.909 | 98.70 |
| ^3A2 | 3 | 0.5909853 | 16.08153 | 129706.272 | 96.75 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.1960247830
2 ^1A1 -124.1489398519
3 ^1A1 -124.0012040528
1 ^3A1 -124.2219742020
2 ^3A1 -124.1767322302
3 ^3A1 -124.0300812374
1 ^1B1 -124.2346964281
2 ^1B1 -124.1134826138
3 ^1B1 -123.9462264220
1 ^3B1 -124.3244240746
2 ^3B1 -124.1408834144
3 ^3B1 -123.9398448253
1 ^1B2 -124.2346964281
2 ^1B2 -124.1134826138
3 ^1B2 -123.9462264220
1 ^3B2 -124.3244240746
2 ^3B2 -124.1408834144
3 ^3B2 -123.9398448253
1 ^1A2 -124.0508045508
2 ^1A2 -123.9550165561
3 ^1A2 -123.8890477649
1 ^3A2 -124.0263879727
2 ^3A2 -124.0180049206
3 ^3A2 -123.9031653929
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 67809.729 17178.922
Date and time (Linux) : Wed Jan 22 14:27:47 2020
Host name : nazare013.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 18 hours 50 minutes 17 seconds
Total wall time used in DALTON: 4 hours 46 minutes 21 seconds
Date and time (Linux) : Wed Jan 22 14:27:47 2020
Host name : nazare013.cluster
Reference in New Issue Copy Permalink