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

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Jan 22 09:40:54 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 1.600
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: 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 0.58701211 Isotope 1
5 : 0.00000000 0.00000000 -1.01298789 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 -1.0129878896
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.5870121104
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 : 0.846684 0.000000
Max interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr)
between atoms 2 and 1, "F " and "B ".
Min YX interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F B 0.846684
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 4.996736 0.000000 1.000000 0.000000
IC 4.996736 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 101141.83 MHz ( 3.373728 cm-1)
@ Nuclear repulsion energy : 28.125000000000 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 0.21816954 0.55453164 1.84971843
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 4.26 seconds
Total CPU time used in HERMIT: 4.58 seconds
Total wall time used in HERMIT: 1.16 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
-26.389175 -7.773590 -1.796923 -0.765023 -0.345017
-0.115372
Huckel EWMO eigenvalues for symmetry : 2
-0.820799 -0.219101
Huckel EWMO eigenvalues for symmetry : 3
-0.820799 -0.219101
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 09:40:55 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 1.15 seconds
WALL time used in FORMSUP is 0.57 seconds
@ 1 -123.156145134 3.97D+00 -1.23D+02 5 1 1 0
Virial theorem: -V/T = 1.985767
@ MULPOP B -0.34; F 0.34;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -123.645205052 1.11D+00 -4.89D-01 5 1 1 0
Virial theorem: -V/T = 1.962368
@ MULPOP B -0.24; F 0.24;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -123.680931388 2.66D-01 -3.57D-02 5 1 1 0
Virial theorem: -V/T = 1.976505
@ MULPOP B -0.27; F 0.27;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -123.685075758 8.15D-02 -4.14D-03 5 1 1 0
Virial theorem: -V/T = 1.973633
@ MULPOP B -0.20; F 0.20;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -123.685576374 1.66D-02 -5.01D-04 5 1 1 0
Virial theorem: -V/T = 1.974331
@ MULPOP B -0.19; F 0.19;
-----------------------------------------------------------------------------
@ 6 -123.685623524 3.12D-03 -4.72D-05 5 1 1 0
Virial theorem: -V/T = 1.974267
@ MULPOP B -0.18; F 0.18;
-----------------------------------------------------------------------------
@ 7 -123.685625440 4.97D-04 -1.92D-06 5 1 1 0
Virial theorem: -V/T = 1.974284
@ MULPOP B -0.18; F 0.18;
-----------------------------------------------------------------------------
@ 8 -123.685625478 6.71D-05 -3.73D-08 5 1 1 0
Virial theorem: -V/T = 1.974281
@ MULPOP B -0.18; F 0.18;
-----------------------------------------------------------------------------
@ 9 -123.685625478 8.28D-06 -5.49D-10 5 1 1 0
Virial theorem: -V/T = 1.974281
@ MULPOP B -0.18; F 0.18;
-----------------------------------------------------------------------------
@ 10 -123.685625478 9.89D-07 -5.80D-12 5 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -123.685625478293 9.89D-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 -26.45367670 -7.63717344 -1.93307382 -0.99940754 -0.35960927
0.10404439 0.16780093 0.35074413 0.37717468 0.46441345
0.57034678 0.64039106 0.94567912 1.04558052 1.20311429
1.22200852 1.30826083 1.40897542 1.57684293 2.04496091
2.07960666 2.41592260 2.43722931 2.63748221 2.83361066
2 B1 -0.95857091 0.11095621 0.29881718 0.44225316 0.63994419
0.80904278 1.22846013 1.25271020 1.47515602 1.58365163
2.10846699 2.59755275 3.22326392 3.34952596 3.84922097
3.94765937 4.06997887 4.67784362 5.09968384 5.11597033
5.74581841
3 B2 -0.95857091 0.11095621 0.29881718 0.44225316 0.63994419
0.80904278 1.22846013 1.25271020 1.47515602 1.58365163
2.10846699 2.59755275 3.22326392 3.34952596 3.84922097
3.94765937 4.06997887 4.67784362 5.09968384 5.11597033
5.74581841
4 A2 0.37717468 1.04558052 1.20311429 2.07960666 2.41592260
3.41890733 3.73809369 3.98624684 5.05951692 5.57954600
6.66221080 11.79130195 12.51776272 14.99115707 16.10116141
31.51986476
E(LUMO) : 0.10404439 au (symmetry 1)
- E(HOMO) : -0.35960927 au (symmetry 1)
------------------------------------------
gap : 0.46365367 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 2.293 0.854
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -123.685625478293
@ Nuclear repulsion: 28.125000000000
@ Electronic energy: -151.810625478293
@ Final gradient norm: 0.000000989389
Date and time (Linux) : Wed Jan 22 09:40:56 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 0.0001 0.9971 -0.0499 0.0212 -0.0027 -0.1109 0.1051
2 B :s 0.0006 0.0200 0.5324 -0.5167 0.6572 -0.6331 0.7251
3 B :s -0.0035 -0.0339 -0.0921 -0.0702 -0.1359 -3.6314 3.6913
4 B :s 0.0005 -0.0029 -0.3222 0.3525 0.1299 3.0236 -6.0715
5 B :s -0.0002 -0.0063 -0.1535 0.1763 0.3681 6.2111 -6.0271
6 B :pz 0.0007 0.0812 0.6526 -0.7153 -0.6673 0.2273 -0.1588
7 B :pz -0.0026 -0.0671 -0.1872 0.0633 0.0362 0.1212 0.2965
8 B :pz -0.0001 -0.0360 -0.3170 0.3451 0.1296 -2.1692 -3.1272
9 B :pz -0.0002 -0.0208 -0.1648 0.1868 0.0997 1.0321 1.5064
10 B :dxx 0.0001 -0.0014 -0.0084 0.0108 0.0097 0.1478 -0.1559
11 B :dyy 0.0001 -0.0014 -0.0084 0.0108 0.0097 0.1478 -0.1559
12 B :dzz -0.0001 0.0035 0.0236 -0.0302 -0.0054 0.1258 -0.1711
13 B :dxx -0.0000 -0.0022 0.0039 -0.0136 -0.0294 -1.1195 1.4010
14 B :dyy -0.0000 -0.0022 0.0039 -0.0136 -0.0294 -1.1195 1.4010
15 B :dzz 0.0002 -0.0143 0.0036 -0.0217 -0.0507 -1.1534 1.2943
16 B :dxx -0.0000 -0.0003 0.0001 -0.0050 -0.0226 -1.1684 1.3021
17 B :dyy -0.0000 -0.0003 0.0001 -0.0050 -0.0226 -1.1684 1.3021
18 B :dzz 0.0001 -0.0000 0.0046 -0.0104 -0.0484 -1.2179 1.2999
19 B :fxxz 0.0000 0.0017 0.0024 0.0018 0.0001 0.0177 0.0297
20 B :fyyz 0.0000 0.0017 0.0024 0.0018 0.0001 0.0177 0.0297
21 B :fzzz 0.0001 0.0033 0.0128 -0.0107 -0.0041 0.0124 0.0277
22 B :fxxz 0.0001 -0.0006 0.0013 -0.0038 -0.0023 0.1753 0.2704
23 B :fyyz 0.0001 -0.0006 0.0013 -0.0038 -0.0023 0.1753 0.2704
24 B :fzzz 0.0001 -0.0015 0.0050 -0.0075 -0.0057 0.1776 0.2826
25 B :g500 0.0000 -0.0000 -0.0005 0.0010 0.0017 0.0469 -0.0568
26 B :g500 0.0000 -0.0000 -0.0011 0.0020 0.0035 0.0938 -0.1136
27 B :g500 -0.0001 0.0004 -0.0005 0.0002 0.0034 0.0917 -0.1089
28 B :g500 0.0000 -0.0000 -0.0005 0.0010 0.0017 0.0469 -0.0568
29 B :g500 -0.0001 0.0004 -0.0005 0.0002 0.0034 0.0917 -0.1089
30 B :g500 -0.0000 0.0007 0.0021 -0.0029 0.0007 0.0453 -0.0503
31 F :s 1.0019 -0.0022 -0.0104 -0.0013 -0.0005 0.0061 0.0024
32 F :s 0.0100 0.0249 0.9292 0.2290 -0.1457 -0.0825 -0.0777
33 F :s 0.0005 0.0043 0.0063 -0.0024 -0.0145 -0.1121 -0.0982
34 F :s -0.0004 0.0014 -0.0753 0.1851 0.0236 0.0458 -0.0255
35 F :s -0.0053 -0.0013 -0.0979 0.1489 0.0994 1.2739 1.4294
36 F :pz -0.0058 -0.0240 -0.2453 0.9912 0.0719 -0.1133 -0.0140
37 F :pz 0.0031 0.0124 0.0236 -0.0014 -0.0033 0.0288 0.0181
38 F :pz -0.0015 -0.0427 -0.0438 -0.1443 -0.0105 -0.2290 -0.1246
39 F :pz 0.0015 0.0028 0.0376 -0.0943 -0.0464 -0.3345 -0.4772
45 F :dzz 0.0002 0.0033 0.0020 -0.0065 -0.0040 -0.0151 -0.0080
46 F :dxx 0.0003 0.0049 0.0072 0.0086 -0.0056 -0.0914 -0.0925
47 F :dyy 0.0003 0.0049 0.0072 0.0086 -0.0056 -0.0914 -0.0925
48 F :dzz 0.0009 0.0098 0.0295 0.0059 -0.0127 -0.0345 -0.0120
52 F :fxxz 0.0003 0.0050 0.0092 0.0022 -0.0031 0.0124 -0.0001
53 F :fyyz 0.0003 0.0050 0.0092 0.0022 -0.0031 0.0124 -0.0001
54 F :fzzz 0.0002 0.0035 0.0035 0.0067 -0.0001 0.0067 -0.0111
Orbital 8 9 10 11 12 13 14
1 B :s 0.1119 -0.0000 0.1915 -0.2369 -0.1209 -0.3270 -0.0000
2 B :s 0.2888 -0.0000 0.6405 -0.6243 -0.5932 -1.8452 -0.0000
3 B :s 2.3812 -0.0000 7.1786 -9.0787 -4.6299 -9.6878 -0.0000
4 B :s -16.8194 0.0000 0.3944 22.7775 -8.7244 31.6607 0.0000
5 B :s -3.0104 0.0000 -7.1807 7.4174 0.7380 4.8771 0.0000
6 B :pz 0.0369 -0.0000 0.0761 -0.6294 -0.1813 0.3644 -0.0000
7 B :pz -3.7225 0.0000 0.9180 -0.0339 -5.9079 4.8774 0.0000
8 B :pz 1.6261 -0.0000 8.2031 8.4203 7.7183 -6.9322 -0.0000
9 B :pz -0.3281 0.0000 -1.1486 -1.1300 0.3960 0.6349 0.0000
10 B :dxx -0.1553 0.1335 -0.2590 0.4030 0.0545 0.4752 0.3128
11 B :dyy -0.1553 -0.1335 -0.2590 0.4030 0.0545 0.4752 -0.3128
12 B :dzz -0.1808 -0.0000 -0.1900 0.3705 0.2838 0.2361 -0.0000
13 B :dxx 1.5684 -0.7584 1.7902 -3.5248 0.0093 -3.6968 -2.1880
14 B :dyy 1.5684 0.7584 1.7902 -3.5248 0.0093 -3.6968 2.1880
15 B :dzz 0.1148 0.0000 2.5262 -2.8994 -2.8447 -1.5943 0.0000
16 B :dxx 1.5355 0.6622 1.5066 -2.5560 -0.1510 -2.2239 0.5338
17 B :dyy 1.5355 -0.6622 1.5066 -2.5560 -0.1510 -2.2239 -0.5338
18 B :dzz 0.1525 0.0000 2.7774 -2.2719 1.5471 -1.2173 0.0000
19 B :fxxz 0.0211 0.0006 -0.0629 -0.0709 0.0275 0.0591 0.0137
20 B :fyyz 0.0211 -0.0006 -0.0629 -0.0709 0.0275 0.0591 -0.0137
21 B :fzzz -0.0363 0.0000 -0.0190 -0.0658 0.0047 0.0945 0.0000
22 B :fxxz -0.7359 0.0229 -0.3257 -0.5159 -1.3918 1.6757 -0.2185
23 B :fyyz -0.7359 -0.0229 -0.3257 -0.5159 -1.3918 1.6757 0.2185
24 B :fzzz -0.9558 0.0000 -0.2015 -0.5194 -1.3328 1.9531 0.0000
25 B :g500 -0.0631 0.0634 -0.0757 0.1445 -0.0111 0.1595 0.1672
26 B :g500 -0.1262 0.0000 -0.1513 0.2890 -0.0221 0.3189 0.0000
27 B :g500 -0.0604 0.0662 -0.1754 0.2505 0.1512 0.1838 0.1545
28 B :g500 -0.0631 -0.0634 -0.0757 0.1445 -0.0111 0.1595 -0.1672
29 B :g500 -0.0604 -0.0662 -0.1754 0.2505 0.1512 0.1838 -0.1545
30 B :g500 -0.0147 -0.0000 -0.0882 0.1037 0.1792 0.0479 -0.0000
31 F :s 0.0286 0.0000 -0.0475 -0.0218 -0.0128 -0.0317 0.0000
32 F :s 0.0782 0.0000 -0.4256 -0.2472 0.0028 -0.2038 0.0000
33 F :s -0.4848 -0.0000 0.7070 0.4044 -0.0662 0.4029 -0.0000
34 F :s 0.4292 0.0000 -0.0604 0.3610 0.8719 0.7333 0.0000
35 F :s 14.9282 -0.0000 -14.5879 -9.0721 10.8972 -19.0135 -0.0000
36 F :pz 0.1803 0.0000 -0.1688 0.0678 0.1031 0.2552 0.0000
37 F :pz 0.0238 -0.0000 -0.1206 -0.0510 -0.0485 0.0498 -0.0000
38 F :pz -1.1967 -0.0000 1.3655 0.5202 -0.8305 0.6075 -0.0000
39 F :pz -3.3319 0.0000 2.2162 2.0490 -7.5110 3.3548 0.0000
40 F :dxx -0.0129 0.0011 0.0188 0.0091 0.0005 0.0132 -0.0065
41 F :dyy -0.0129 -0.0011 0.0188 0.0091 0.0005 0.0132 0.0065
42 F :dzz -0.0063 0.0000 0.0093 0.0032 0.0128 0.0061 0.0000
43 F :dxx -0.0296 0.0036 0.0453 0.0304 0.0105 0.0308 -0.0062
44 F :dyy -0.0296 -0.0036 0.0453 0.0304 0.0105 0.0308 0.0062
45 F :dzz -0.0465 -0.0000 0.0753 0.0317 -0.0495 0.0180 -0.0000
46 F :dxx -0.4470 0.0044 0.6689 0.4332 -0.0255 0.5053 -0.0096
47 F :dyy -0.4470 -0.0044 0.6689 0.4332 -0.0255 0.5053 0.0096
48 F :dzz -0.2496 0.0000 0.4379 0.1886 0.5382 0.5371 0.0000
52 F :fxxz 0.0493 0.0029 -0.0727 -0.0196 -0.0040 -0.0420 -0.0004
53 F :fyyz 0.0493 -0.0029 -0.0727 -0.0196 -0.0040 -0.0420 0.0004
54 F :fzzz 0.0236 -0.0000 -0.0481 0.0181 -0.0640 -0.0354 -0.0000
56 F :g500 -0.0128 -0.0000 0.0163 0.0073 -0.0057 0.0119 -0.0000
57 F :g500 -0.0046 0.0003 0.0102 0.0073 0.0071 0.0038 -0.0019
59 F :g500 -0.0046 -0.0003 0.0102 0.0073 0.0071 0.0038 0.0019
Orbital 15
10 B :dxx 0.1680
11 B :dyy -0.1680
13 B :dxx -1.0692
14 B :dyy 1.0692
16 B :dxx 0.2350
17 B :dyy -0.2350
19 B :fxxz -0.0305
20 B :fyyz 0.0305
22 B :fxxz 0.5263
23 B :fyyz -0.5263
25 B :g500 0.0815
27 B :g500 0.1232
28 B :g500 -0.0815
29 B :g500 -0.1232
46 F :dxx -0.1165
47 F :dyy 0.1165
52 F :fxxz 0.0289
53 F :fyyz -0.0289
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :px -0.5446 -0.1985 0.5476 -0.1007 -1.0356 -0.9534 0.0000
2 B :px 0.0273 -0.5558 -0.9575 -0.8120 -2.2916 -0.9737 0.0000
3 B :px 0.2646 2.3751 4.1284 5.9951 5.0411 9.8187 0.0000
4 B :px 0.1316 -1.4442 -1.2761 -0.8755 -0.8584 -0.4023 -0.0000
5 B :dxz -0.0362 0.0001 -0.1539 0.2946 -0.1419 -0.1214 0.0000
6 B :dxz -0.0650 -0.0170 0.6468 -1.2771 -0.7285 2.5161 -0.0000
7 B :dxz -0.0033 -0.0398 -0.5762 1.8306 -1.5535 1.2696 -0.0000
8 B :fxxx 0.0010 -0.0133 -0.0171 -0.0304 -0.0165 -0.0612 -0.0263
9 B :fxyy 0.0010 -0.0133 -0.0171 -0.0304 -0.0165 -0.0612 0.0789
10 B :fxzz -0.0154 -0.0175 -0.0383 0.0100 -0.1351 0.0687 -0.0000
11 B :fxxx -0.0063 -0.2469 -0.3852 -0.5281 -0.7127 -0.8119 0.2178
12 B :fxyy -0.0063 -0.2469 -0.3852 -0.5281 -0.7127 -0.8119 -0.6535
13 B :fxzz -0.0189 -0.2614 -0.4521 -0.3557 -1.0758 -0.4147 -0.0000
14 B :g500 0.0022 -0.0006 -0.0616 0.1212 0.0104 -0.1537 0.0048
15 B :g500 0.0022 -0.0006 -0.0616 0.1212 0.0104 -0.1537 -0.0143
16 B :g500 -0.0024 -0.0029 -0.0713 0.1451 -0.0414 -0.1012 0.0000
17 F :px -0.9118 0.2135 -0.2457 -0.3264 0.0375 0.3561 0.0000
18 F :px -0.0146 -0.0180 -0.0534 -0.0812 0.0546 -0.3363 -0.0000
19 F :px 0.1055 0.1155 0.3201 0.0654 0.2208 1.1084 0.0000
20 F :px 0.0820 0.1407 -0.1023 -1.4812 3.4865 -4.6927 0.0000
22 F :dxz 0.0138 0.0022 -0.0041 -0.0108 0.0485 -0.0265 0.0000
23 F :dxz -0.0010 -0.0284 -0.1032 0.2179 -0.4717 0.5728 -0.0000
27 F :fxxx -0.0059 -0.0079 -0.0243 -0.0364 0.0397 -0.1674 -0.0016
28 F :fxyy -0.0059 -0.0079 -0.0243 -0.0364 0.0397 -0.1674 0.0047
29 F :fxzz -0.0088 -0.0038 -0.0156 -0.0579 0.0974 -0.2405 -0.0000
Orbital 8 9 10 11
1 B :px 0.2120 0.8709 -0.4927 0.4157
2 B :px -0.9063 -3.4971 -1.0622 1.1764
3 B :px -3.0257 8.2042 -4.6354 5.0018
4 B :px 0.0030 -1.1794 0.4346 -0.2262
5 B :dxz -0.9294 0.2102 0.3725 -0.0649
6 B :dxz 3.4938 -3.5437 -5.2588 3.1436
7 B :dxz -1.8909 -0.5301 -0.6186 0.7453
8 B :fxxx 0.0334 -0.0533 0.0296 -0.0908
9 B :fxyy 0.0334 -0.0533 0.0296 -0.0908
10 B :fxzz -0.1603 -0.2099 -0.1016 0.2153
11 B :fxxx 0.2895 -1.2717 0.6585 -0.5151
12 B :fxyy 0.2895 -1.2717 0.6585 -0.5151
13 B :fxzz -0.6175 -2.3616 -1.1169 -0.1567
14 B :g500 -0.3460 0.1818 0.2875 -0.2263
15 B :g500 -0.3460 0.1818 0.2875 -0.2263
16 B :g500 -0.4544 0.0786 0.1624 -0.1379
17 F :px -0.3197 0.2658 0.4464 -0.5039
18 F :px -0.1057 -0.9705 -1.5580 -1.2619
19 F :px 1.3573 4.9905 7.6543 4.2109
20 F :px 2.9140 2.1385 2.4283 -3.7039
21 F :dxz -0.0162 -0.0185 -0.0008 0.0381
22 F :dxz 0.0374 0.0018 0.0484 -0.0066
23 F :dxz -0.9624 -0.8916 -0.6518 1.8524
24 F :fxxx 0.0032 -0.0069 -0.0107 -0.0244
25 F :fxyy 0.0032 -0.0069 -0.0107 -0.0244
26 F :fxzz -0.0028 -0.0048 -0.0135 -0.0157
27 F :fxxx -0.0232 -0.3753 -0.6010 -0.5572
28 F :fxyy -0.0232 -0.3753 -0.6010 -0.5572
29 F :fxzz 0.0583 -0.3000 -0.5292 -0.7469
32 F :g500 -0.0137 -0.0098 -0.0112 0.0221
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :py -0.5446 -0.1985 0.5476 -0.1007 -1.0356 -0.9534 0.0000
2 B :py 0.0273 -0.5558 -0.9575 -0.8120 -2.2916 -0.9737 0.0000
3 B :py 0.2646 2.3751 4.1284 5.9951 5.0411 9.8187 0.0000
4 B :py 0.1316 -1.4442 -1.2761 -0.8755 -0.8584 -0.4023 -0.0000
5 B :dyz -0.0362 0.0001 -0.1539 0.2946 -0.1419 -0.1214 0.0000
6 B :dyz -0.0650 -0.0170 0.6468 -1.2771 -0.7285 2.5161 -0.0000
7 B :dyz -0.0033 -0.0398 -0.5762 1.8306 -1.5535 1.2696 -0.0000
8 B :fxxy 0.0010 -0.0133 -0.0171 -0.0304 -0.0165 -0.0612 0.0789
9 B :fyyy 0.0010 -0.0133 -0.0171 -0.0304 -0.0165 -0.0612 -0.0263
10 B :fyzz -0.0154 -0.0175 -0.0383 0.0100 -0.1351 0.0687 -0.0000
11 B :fxxy -0.0063 -0.2469 -0.3852 -0.5281 -0.7127 -0.8119 -0.6535
12 B :fyyy -0.0063 -0.2469 -0.3852 -0.5281 -0.7127 -0.8119 0.2178
13 B :fyzz -0.0189 -0.2614 -0.4521 -0.3557 -1.0758 -0.4147 -0.0000
14 B :g500 0.0022 -0.0006 -0.0616 0.1212 0.0104 -0.1537 -0.0143
15 B :g500 0.0022 -0.0006 -0.0616 0.1212 0.0104 -0.1537 0.0048
16 B :g500 -0.0024 -0.0029 -0.0713 0.1451 -0.0414 -0.1012 0.0000
17 F :py -0.9118 0.2135 -0.2457 -0.3264 0.0375 0.3561 0.0000
18 F :py -0.0146 -0.0180 -0.0534 -0.0812 0.0546 -0.3363 -0.0000
19 F :py 0.1055 0.1155 0.3201 0.0654 0.2208 1.1084 0.0000
20 F :py 0.0820 0.1407 -0.1023 -1.4812 3.4865 -4.6927 0.0000
22 F :dyz 0.0138 0.0022 -0.0041 -0.0108 0.0485 -0.0265 0.0000
23 F :dyz -0.0010 -0.0284 -0.1032 0.2179 -0.4717 0.5728 0.0000
27 F :fxxy -0.0059 -0.0079 -0.0243 -0.0364 0.0397 -0.1674 0.0047
28 F :fyyy -0.0059 -0.0079 -0.0243 -0.0364 0.0397 -0.1674 -0.0016
29 F :fyzz -0.0088 -0.0038 -0.0156 -0.0579 0.0974 -0.2405 -0.0000
Orbital 8 9 10 11
1 B :py 0.2120 0.8709 -0.4927 0.4157
2 B :py -0.9063 -3.4971 -1.0622 1.1764
3 B :py -3.0257 8.2042 -4.6354 5.0018
4 B :py 0.0030 -1.1794 0.4346 -0.2262
5 B :dyz -0.9294 0.2102 0.3725 -0.0649
6 B :dyz 3.4938 -3.5437 -5.2588 3.1436
7 B :dyz -1.8909 -0.5301 -0.6186 0.7453
8 B :fxxy 0.0334 -0.0533 0.0296 -0.0908
9 B :fyyy 0.0334 -0.0533 0.0296 -0.0908
10 B :fyzz -0.1603 -0.2099 -0.1016 0.2153
11 B :fxxy 0.2895 -1.2717 0.6585 -0.5151
12 B :fyyy 0.2895 -1.2717 0.6585 -0.5151
13 B :fyzz -0.6175 -2.3616 -1.1169 -0.1567
14 B :g500 -0.3460 0.1818 0.2875 -0.2263
15 B :g500 -0.3460 0.1818 0.2875 -0.2263
16 B :g500 -0.4544 0.0786 0.1624 -0.1379
17 F :py -0.3197 0.2658 0.4464 -0.5039
18 F :py -0.1057 -0.9705 -1.5580 -1.2619
19 F :py 1.3573 4.9905 7.6543 4.2109
20 F :py 2.9140 2.1385 2.4283 -3.7039
21 F :dyz -0.0162 -0.0185 -0.0008 0.0381
22 F :dyz 0.0374 0.0018 0.0484 -0.0066
23 F :dyz -0.9624 -0.8916 -0.6518 1.8524
24 F :fxxy 0.0032 -0.0069 -0.0107 -0.0244
25 F :fyyy 0.0032 -0.0069 -0.0107 -0.0244
26 F :fyzz -0.0028 -0.0048 -0.0135 -0.0157
27 F :fxxy -0.0232 -0.3753 -0.6010 -0.5572
28 F :fyyy -0.0232 -0.3753 -0.6010 -0.5572
29 F :fyzz 0.0583 -0.3000 -0.5292 -0.7469
32 F :g500 -0.0137 -0.0098 -0.0112 0.0221
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :dxy 0.2670 -0.6256 0.3361 -0.3389 1.5710 -0.0000 -0.1761
2 B :dxy -1.5168 4.3760 -2.1384 2.6947 -6.6148 0.0000 0.0310
3 B :dxy 1.3243 -1.0677 0.4700 -0.2268 0.8340 -0.0000 -0.0450
4 B :fxyz 0.0012 -0.0274 -0.0610 0.1288 0.1164 0.0000 0.3726
5 B :fxyz 0.0457 0.4371 1.0526 1.0250 0.1676 0.0000 -0.7739
6 B :g500 0.1267 -0.3344 0.1630 -0.1893 0.7047 -0.2887 0.0554
7 B :g500 0.1267 -0.3344 0.1630 -0.1893 0.7047 0.2887 0.0554
8 B :g500 0.1324 -0.3090 0.2465 -0.0226 0.7620 -0.0000 -0.8473
9 F :dxy 0.0023 0.0130 0.0091 -0.0019 0.0065 0.0000 0.0195
10 F :dxy 0.0073 0.0125 -0.0065 -0.1357 0.0049 0.0000 -0.0309
11 F :dxy 0.0088 0.0193 -0.2329 -1.9509 -0.4501 -0.0000 1.0720
12 F :fxyz -0.0017 -0.0023 -0.0091 -0.0140 -0.0117 0.0000 0.0287
13 F :fxyz 0.0059 0.0008 0.0578 0.1383 0.0395 0.0000 -0.3660
14 F :g500 -0.0001 0.0030 0.0033 0.0284 0.0058 0.0004 0.0177
15 F :g500 -0.0001 0.0030 0.0033 0.0284 0.0058 -0.0004 0.0177
16 F :g500 0.0007 0.0038 0.0068 0.0144 0.0046 -0.0000 0.0247
Orbital 8 9 10
1 B :dxy 0.0845 0.2465 0.1516
2 B :dxy -1.5459 5.3607 1.2325
3 B :dxy 0.0712 -0.5077 -0.0479
4 B :fxyz -1.1196 -0.2700 0.1517
5 B :fxyz -0.2930 -0.0725 0.4881
6 B :g500 0.2018 -0.6876 -0.0850
7 B :g500 0.2018 -0.6876 -0.0850
8 B :g500 -0.6197 -0.7930 -0.0231
9 F :dxy -0.0278 -0.0038 0.2236
10 F :dxy -0.1052 -0.0258 -0.0262
11 F :dxy 1.6193 0.3776 -1.4802
12 F :fxyz 0.0122 0.0129 -0.0535
13 F :fxyz -0.1367 -0.2637 0.7322
14 F :g500 -0.0171 -0.0032 0.1406
15 F :g500 -0.0171 -0.0032 0.1406
16 F :g500 0.0323 0.0070 0.1391
Total CPU time used in SIRIUS : 2.39 seconds
Total wall time used in SIRIUS : 0.88 seconds
Date and time (Linux) : Wed Jan 22 09:40:56 2020
Host name : nazare013.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 337
Number of t2 amplitudes : 118408
Total number of amplitudes in ccsd : 118745
Iter. 1: Coupled cluster MP2 energy : -124.0971253308654099
Iter. 1: Coupled cluster CC2 energy : -124.0970734057409430
Iter. 2: Coupled cluster CC2 energy : -124.0991879591289262
Iter. 3: Coupled cluster CC2 energy : -124.0994559633460170
Iter. 4: Coupled cluster CC2 energy : -124.0993854239547858
Iter. 5: Coupled cluster CC2 energy : -124.0993810282392076
Iter. 6: Coupled cluster CC2 energy : -124.0993848274584082
Iter. 7: Coupled cluster CC2 energy : -124.0993846927053426
Iter. 8: Coupled cluster CC2 energy : -124.0993845838687122
Iter. 9: Coupled cluster CC2 energy : -124.0993845983232404
Iter. 10: Coupled cluster CC2 energy : -124.0993846017440774
CC2 energy converged to within 0.10D-07 is -124.099384601744
Final 2-norm of the CC vector function: 1.77590975D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -123.6856254783
Total MP2 energy: -124.0971253309
Total CC2 energy: -124.0993846017
+--------------------------------------------+
! 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 0.2835894075 7.7168603252
2 0.3417689085 9.3000050814
3 0.4878160857 13.2741509314
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.815795194248736
@@ 1 2 -123.757615693200918
@@ 1 3 -123.611568516058341
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3015 %
Double Excitation Contribution : 2.6985 %
||T1||/||T2|| : 6.0048
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 | | 0.966748 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.081896 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.048349 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.045058 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.051095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.197283
Printed all double excitations greater than 0.032854
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6295 %
Double Excitation Contribution : 2.3705 %
||T1||/||T2|| : 6.4175
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 | | 0.968342 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.063514 |
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.081192 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | -0.038378 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | 0.040115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.197615
Printed all double excitations greater than 0.030793
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2784 %
Double Excitation Contribution : 2.7216 %
||T1||/||T2|| : 5.9785
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 | | 0.975945 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.046054 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | 0.067677 |
| 1 1 1 1 | 3 3 5 5 | 223 223 | 24976 | -0.033669 |
| 1 1 1 1 | 5 3 5 5 | 225 223 | 25423 | -0.039432 |
| 1 1 1 1 | 6 3 5 5 | 226 223 | 25648 | 0.044954 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.197260
Printed all double excitations greater than 0.032995
--------------------------
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 0.2585872478 7.0365169525
2 0.3072631707 8.3610561920
3 0.4510552450 12.2738375727
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.840797353913828
@@ 1 2 -123.792121431026231
@@ 1 3 -123.648329356704195
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0365 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4760 %
Double Excitation Contribution (+/-): 0.0923 % / 0.4317 %
||T1||/||T2|| : 13.7778
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 | | 0.951955 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.026220 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | -0.022942 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | -0.019268 |
| 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | 0.014853 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | -0.018083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.199475
Printed all double excitations greater than 0.014478
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5724 %
Double Excitation Contribution (+/-): 0.0519 % / 0.3757 %
||T1||/||T2|| : 15.2596
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 | | 0.965054 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.031666 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.016621 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | -0.015632 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.022971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.199572
Printed all double excitations greater than 0.013078
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4082 %
Double Excitation Contribution (+/-): 0.0909 % / 0.5009 %
||T1||/||T2|| : 12.9605
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 | | -0.216148 |
| 1 1 | 3 5 | 223 | | 0.950752 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.015570 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.038453 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.021113 |
| 1 1 1 1 | 5 3 5 5 | 225 223 | (-) 25423 | -0.015765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.199407
Printed all double excitations greater than 0.015386
*******************************************************************************
--------------------------
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 0.2715829634 7.3901483625
2 0.4044423127 11.0054351618
3 0.5506202149 14.9831382209
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -123.827801638323237
@@ 2 2 -123.694942289038963
@@ 2 3 -123.548764386863496
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6996 %
Double Excitation Contribution : 3.3004 %
||T1||/||T2|| : 5.4129
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 | | 0.962315 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.082397 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.069829 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.058790 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.040792 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.039744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.196672
Printed all double excitations greater than 0.036334
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5164 %
Double Excitation Contribution : 2.4836 %
||T1||/||T2|| : 6.2661
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 126 | | 0.949307 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.061184 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.048782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9525
Printed all single excitations greater than 0.197501
Printed all double excitations greater than 0.031519
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3230 %
Double Excitation Contribution : 3.6770 %
||T1||/||T2|| : 5.1182
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 | | 0.968039 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.041710 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.067116 |
| 1 1 2 1 | 40 24 1 4 | 195 189 | 42683 | -0.068954 |
| 1 1 2 1 | 41 24 1 4 | 196 189 | 42684 | 0.058078 |
| 1 1 2 1 | 42 24 1 4 | 197 189 | 42685 | -0.045899 |
| 1 1 2 1 | 44 24 1 4 | 199 189 | 42687 | -0.051599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.196289
Printed all double excitations greater than 0.038351
*******************************************************************************
--------------------------
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 0.1983404550 5.3971183251
2 0.3525283796 9.5927851816
3 0.5471454139 14.8885840776
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -123.901044146755964
@@ 2 2 -123.746856222165917
@@ 2 3 -123.552239187797042
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6691 %
Double Excitation Contribution (+/-): 0.0556 % / 0.2754 %
||T1||/||T2|| : 17.3543
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 | | 0.806530 |
| 2 1 | 2 5 | 126 | | -0.569424 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.018041 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.017472 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.013597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.199669
Printed all double excitations greater than 0.011505
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5928 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4272 %
Double Excitation Contribution (+/-): 0.0774 % / 0.4953 %
||T1||/||T2|| : 13.1754
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 | | 0.573615 |
| 2 1 | 2 5 | 126 | | 0.785186 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.026180 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.019634 |
| 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.016737 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.018311 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.020417 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.015419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.199426
Printed all double excitations greater than 0.015136
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4149 %
Double Excitation Contribution (+/-): 0.0830 % / 0.5021 %
||T1||/||T2|| : 13.0350
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 | | 0.978966 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 40 24 1 4 | 195 189 | (-) 42683 | 0.027135 |
| 1 1 2 1 | 41 24 1 4 | 196 189 | (-) 42684 | -0.027558 |
| 1 1 2 1 | 42 24 1 4 | 197 189 | (-) 42685 | 0.018554 |
| 1 1 2 1 | 44 24 1 4 | 199 189 | (-) 42687 | 0.016724 |
| 1 1 2 1 | 45 24 1 4 | 200 189 | (-) 42688 | -0.016625 |
| 1 1 2 1 | 47 24 1 4 | 202 189 | (-) 42690 | 0.015586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.199414
Printed all double excitations greater than 0.015298
*******************************************************************************
--------------------------
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 0.2715829634 7.3901483625
2 0.4044423127 11.0054351618
3 0.5506202149 14.9831382209
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -123.827801638323251
@@ 3 2 -123.694942289039034
@@ 3 3 -123.548764386863624
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6996 %
Double Excitation Contribution : 3.3004 %
||T1||/||T2|| : 5.4129
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 | | 0.962315 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.082397 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.069829 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.058790 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.040792 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.039744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.196672
Printed all double excitations greater than 0.036334
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5164 %
Double Excitation Contribution : 2.4836 %
||T1||/||T2|| : 6.2661
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 126 | | 0.949307 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.061184 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.048782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9525
Printed all single excitations greater than 0.197501
Printed all double excitations greater than 0.031519
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3230 %
Double Excitation Contribution : 3.6770 %
||T1||/||T2|| : 5.1182
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 | | 0.968039 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.041710 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.067116 |
| 1 1 3 1 | 24 24 1 4 | 195 189 | 42683 | -0.068954 |
| 1 1 3 1 | 25 24 1 4 | 196 189 | 42684 | 0.058078 |
| 1 1 3 1 | 26 24 1 4 | 197 189 | 42685 | -0.045899 |
| 1 1 3 1 | 28 24 1 4 | 199 189 | 42687 | -0.051599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.196289
Printed all double excitations greater than 0.038351
*******************************************************************************
--------------------------
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 0.1983404550 5.3971183251
2 0.3525283796 9.5927851816
3 0.5471454139 14.8885840776
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -123.901044146755964
@@ 3 2 -123.746856222166002
@@ 3 3 -123.552239187797156
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6691 %
Double Excitation Contribution (+/-): 0.0556 % / 0.2754 %
||T1||/||T2|| : 17.3543
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 | | 0.806530 |
| 3 1 | 2 5 | 126 | | -0.569424 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.018041 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.017472 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.013597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.199669
Printed all double excitations greater than 0.011505
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5928 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4272 %
Double Excitation Contribution (+/-): 0.0774 % / 0.4953 %
||T1||/||T2|| : 13.1754
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 | | 0.573615 |
| 3 1 | 2 5 | 126 | | 0.785186 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.026180 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.019634 |
| 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.016737 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.018311 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.020417 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.015419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.199426
Printed all double excitations greater than 0.015136
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4149 %
Double Excitation Contribution (+/-): 0.0830 % / 0.5021 %
||T1||/||T2|| : 13.0350
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 | | 0.978966 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 24 24 1 4 | 195 189 | (-) 42683 | 0.027135 |
| 1 1 3 1 | 25 24 1 4 | 196 189 | (-) 42684 | -0.027558 |
| 1 1 3 1 | 26 24 1 4 | 197 189 | (-) 42685 | 0.018554 |
| 1 1 3 1 | 28 24 1 4 | 199 189 | (-) 42687 | 0.016724 |
| 1 1 3 1 | 29 24 1 4 | 200 189 | (-) 42688 | -0.016625 |
| 1 1 3 1 | 31 24 1 4 | 202 189 | (-) 42690 | 0.015586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.199414
Printed all double excitations greater than 0.015298
*******************************************************************************
--------------------------
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 0.4798972848 13.0586693969
2 0.7391233568 20.1125696413
3 0.7396896580 20.1279794793
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.619487316984348
@@ 4 2 -123.360261244910745
@@ 4 3 -123.359694943770592
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0611 %
Double Excitation Contribution : 3.9389 %
||T1||/||T2|| : 4.9384
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 | | 0.977105 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.082085 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.049718 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.049720 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.047700 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.071728 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | 0.051641 |
| 4 1 1 1 | 1 44 5 3 | 65 154 | 72867 | -0.062508 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | 72869 | -0.044874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.196022
Printed all double excitations greater than 0.039693
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8820 %
Double Excitation Contribution : 4.1180 %
||T1||/||T2|| : 4.8253
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 | | 0.589304 |
| 2 3 | 2 1 | 113 | | -0.324619 |
| 3 2 | 1 1 | 81 | | -0.589174 |
| 3 2 | 2 1 | 82 | | 0.324550 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.018883 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.018885 |
| 4 2 2 1 | 9 1 1 3 | 164 63 | 14176 | 0.008622 |
| 4 2 2 1 | 16 1 1 3 | 171 63 | 14183 | -0.008938 |
| 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | -0.016148 |
| 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | 0.015530 |
| 4 2 2 1 | 10 2 1 5 | 165 126 | 28415 | -0.008682 |
| 1 2 3 1 | 41 1 1 3 | 212 63 | 14224 | -0.008622 |
| 1 2 3 1 | 43 1 1 3 | 214 63 | 14226 | 0.008938 |
| 1 2 3 1 | 40 1 1 5 | 211 125 | 28235 | -0.016151 |
| 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | 0.015533 |
| 1 2 3 1 | 42 2 1 5 | 213 126 | 28463 | -0.008683 |
| 3 1 1 2 | 1 1 5 1 | 125 156 | 35155 | 0.016149 |
| 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | -0.015532 |
| 3 1 1 2 | 1 2 3 1 | 63 157 | 35319 | 0.008624 |
| 3 1 1 2 | 2 3 5 1 | 126 158 | 35608 | 0.008682 |
| 3 1 1 2 | 1 4 3 1 | 63 159 | 35771 | -0.008939 |
| 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | -0.016152 |
| 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | 0.015535 |
| 3 1 1 2 | 1 25 3 1 | 63 180 | 40517 | 0.008624 |
| 3 1 1 2 | 2 26 5 1 | 126 181 | 40806 | -0.008684 |
| 3 1 1 2 | 1 32 3 1 | 63 187 | 42099 | -0.008940 |
| 4 1 1 1 | 7 45 1 3 | 7 155 | 72951 | -0.009163 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | 78202 | 0.016444 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | -0.014138 |
| 4 1 1 1 | 8 27 1 4 | 8 192 | 78206 | 0.016747 |
| 4 1 1 1 | 10 27 1 4 | 10 192 | 78208 | -0.009149 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | -0.016913 |
| 4 1 1 1 | 14 27 1 4 | 14 192 | 78212 | -0.012269 |
| 4 1 1 1 | 2 27 2 4 | 18 192 | 78216 | 0.013099 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | -0.024446 |
| 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | -0.009162 |
| 4 1 1 1 | 16 27 4 4 | 64 192 | 78262 | -0.026002 |
| 4 1 1 1 | 6 27 5 4 | 70 192 | 78268 | 0.013628 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.030976 |
| 4 1 1 1 | 4 28 1 4 | 4 193 | 78344 | -0.026000 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | -0.029223 |
| 4 1 1 1 | 7 28 1 4 | 7 193 | 78347 | 0.022292 |
| 4 1 1 1 | 9 28 1 4 | 9 193 | 78349 | -0.012821 |
| 4 1 1 1 | 12 28 1 4 | 12 193 | 78352 | -0.011495 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | -0.012640 |
| 4 1 1 1 | 10 30 2 4 | 26 195 | 78650 | 0.017490 |
| 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | 0.012954 |
| 4 1 1 1 | 13 30 2 4 | 29 195 | 78653 | -0.013313 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | -0.014101 |
| 4 1 1 1 | 9 30 4 4 | 57 195 | 78681 | 0.017490 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | 0.011697 |
| 4 1 1 1 | 12 30 4 4 | 60 195 | 78684 | -0.011851 |
| 4 1 1 1 | 2 45 3 5 | 34 265 | 88598 | -0.010373 |
| 4 1 1 1 | 9 45 3 5 | 41 265 | 88605 | 0.008993 |
| 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | -0.009164 |
| 4 1 1 1 | 3 46 1 5 | 3 266 | 88709 | 0.026009 |
| 4 1 1 1 | 9 46 1 5 | 9 266 | 88715 | -0.013630 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.030984 |
| 4 1 1 1 | 6 46 4 5 | 54 266 | 88760 | 0.026006 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | 0.029229 |
| 4 1 1 1 | 9 46 4 5 | 57 266 | 88763 | -0.022296 |
| 4 1 1 1 | 11 46 4 5 | 59 266 | 88765 | 0.012824 |
| 4 1 1 1 | 14 46 4 5 | 62 266 | 88768 | 0.011498 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | 89041 | -0.012685 |
| 4 1 1 1 | 5 48 4 5 | 53 268 | 89043 | -0.009926 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | 89045 | -0.009882 |
| 3 1 2 1 | 15 26 1 4 | 95 191 | 78151 | 0.010371 |
| 3 1 2 1 | 22 26 1 4 | 102 191 | 78158 | -0.008990 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | 88649 | -0.016448 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | 0.014141 |
| 3 1 2 1 | 9 45 1 5 | 89 265 | 88653 | -0.016750 |
| 3 1 2 1 | 11 45 1 5 | 91 265 | 88655 | 0.009151 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | 0.016916 |
| 3 1 2 1 | 15 45 1 5 | 95 265 | 88659 | 0.012272 |
| 3 1 2 1 | 19 45 1 5 | 99 265 | 88663 | -0.013103 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.030985 |
| 3 1 2 1 | 5 46 1 5 | 85 266 | 88791 | 0.027467 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | 0.032228 |
| 3 1 2 1 | 8 46 1 5 | 88 266 | 88794 | -0.025562 |
| 3 1 2 1 | 10 46 1 5 | 90 266 | 88796 | 0.013457 |
| 3 1 2 1 | 13 46 1 5 | 93 266 | 88799 | 0.013682 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | 0.014104 |
| 3 1 2 1 | 27 48 1 5 | 107 268 | 89097 | -0.017494 |
| 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | -0.011700 |
| 3 1 2 1 | 30 48 1 5 | 110 268 | 89100 | 0.011854 |
| 2 1 3 1 | 7 44 1 3 | 118 154 | 72920 | 0.009163 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.030975 |
| 2 1 3 1 | 4 27 1 4 | 115 192 | 78313 | -0.027460 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | -0.032221 |
| 2 1 3 1 | 7 27 1 4 | 118 192 | 78316 | 0.025557 |
| 2 1 3 1 | 9 27 1 4 | 120 192 | 78318 | -0.013454 |
| 2 1 3 1 | 12 27 1 4 | 123 192 | 78321 | -0.013678 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | 78594 | 0.012683 |
| 2 1 3 1 | 3 29 1 4 | 114 194 | 78596 | 0.009924 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | 78598 | 0.009879 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | 0.024451 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | 0.012643 |
| 2 1 3 1 | 27 48 1 5 | 138 268 | 89128 | -0.017494 |
| 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | -0.012957 |
| 2 1 3 1 | 30 48 1 5 | 141 268 | 89131 | 0.013316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.195839
Printed all double excitations greater than 0.008117
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.1280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1550 %
Double Excitation Contribution : 4.8450 %
||T1||/||T2|| : 4.4317
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 | | 0.593288 |
| 2 3 | 2 1 | 113 | | -0.315361 |
| 3 2 | 1 1 | 81 | | 0.593456 |
| 3 2 | 2 1 | 82 | | -0.315453 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.056702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.195095
Printed all double excitations greater than 0.044023
*******************************************************************************
--------------------------
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 0.4670248198 12.7083918078
2 0.7239226156 19.6989364301
3 0.7379247742 20.0799545477
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.632359781919988
@@ 4 2 -123.375461986189222
@@ 4 3 -123.361459827584582
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5270 %
Double Excitation Contribution (+/-): 0.0632 % / 0.4098 %
||T1||/||T2|| : 14.5051
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 | | 0.990770 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.026477 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.023207 |
| 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | 0.018589 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.017621 |
| 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | 0.015843 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.199526
Printed all double excitations greater than 0.013756
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6863 %
Double Excitation Contribution (+/-): 0.3697 % / 0.9440 %
||T1||/||T2|| : 8.6671
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 | | 0.574504 |
| 2 3 | 2 1 | 113 | | -0.352687 |
| 3 2 | 1 1 | 81 | | 0.574501 |
| 3 2 | 2 1 | 82 | | -0.352686 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.009453 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.009453 |
| 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | 0.005661 |
| 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | -0.006654 |
| 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | -0.008301 |
| 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | 0.008081 |
| 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.008303 |
| 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | -0.008082 |
| 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | 0.005660 |
| 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | -0.006653 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | -0.007187 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | 0.007810 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | 0.005951 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | -0.006732 |
| 4 1 1 1 | 8 27 1 4 | 8 192 | (+) 78206 | -0.007394 |
| 4 1 1 1 | 8 27 1 4 | 8 192 | (-) 78206 | 0.007971 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | 0.007427 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.008091 |
| 4 1 1 1 | 14 27 1 4 | 14 192 | (+) 78212 | 0.005741 |
| 4 1 1 1 | 14 27 1 4 | 14 192 | (-) 78212 | -0.005869 |
| 4 1 1 1 | 2 27 2 4 | 18 192 | (+) 78216 | -0.005680 |
| 4 1 1 1 | 2 27 2 4 | 18 192 | (-) 78216 | 0.006281 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | 0.009660 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | -0.011276 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.006400 |
| 4 1 1 1 | 16 27 4 4 | 64 192 | (+) 78262 | 0.010491 |
| 4 1 1 1 | 16 27 4 4 | 64 192 | (-) 78262 | -0.012206 |
| 4 1 1 1 | 6 27 5 4 | 70 192 | (+) 78268 | -0.005332 |
| 4 1 1 1 | 6 27 5 4 | 70 192 | (-) 78268 | 0.006505 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.012576 |
| 4 1 1 1 | 4 28 1 4 | 4 193 | (+) 78344 | 0.004978 |
| 4 1 1 1 | 4 28 1 4 | 4 193 | (-) 78344 | -0.011377 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | 0.011622 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | -0.013527 |
| 4 1 1 1 | 7 28 1 4 | 7 193 | (+) 78347 | -0.009906 |
| 4 1 1 1 | 7 28 1 4 | 7 193 | (-) 78347 | 0.010496 |
| 4 1 1 1 | 9 28 1 4 | 9 193 | (+) 78349 | 0.006731 |
| 4 1 1 1 | 9 28 1 4 | 9 193 | (-) 78349 | -0.006095 |
| 4 1 1 1 | 12 28 1 4 | 12 193 | (+) 78352 | 0.005197 |
| 4 1 1 1 | 12 28 1 4 | 12 193 | (-) 78352 | -0.005491 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | -0.006446 |
| 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | 0.008297 |
| 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | 0.006979 |
| 4 1 1 1 | 13 30 2 4 | 29 195 | (-) 78653 | -0.007005 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | -0.005524 |
| 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | 0.008191 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | (+) 78682 | -0.004760 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | 0.005909 |
| 4 1 1 1 | 12 30 4 4 | 60 195 | (-) 78684 | -0.006159 |
| 4 1 1 1 | 2 45 3 5 | 34 265 | (-) 88598 | 0.004969 |
| 4 1 1 1 | 3 46 1 5 | 3 266 | (+) 88709 | 0.010489 |
| 4 1 1 1 | 3 46 1 5 | 3 266 | (-) 88709 | -0.012203 |
| 4 1 1 1 | 9 46 1 5 | 9 266 | (+) 88715 | -0.005332 |
| 4 1 1 1 | 9 46 1 5 | 9 266 | (-) 88715 | 0.006505 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.012575 |
| 4 1 1 1 | 6 46 4 5 | 54 266 | (-) 88760 | -0.011378 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | -0.013529 |
| 4 1 1 1 | 9 46 4 5 | 57 266 | (-) 88763 | 0.010496 |
| 4 1 1 1 | 11 46 4 5 | 59 266 | (-) 88765 | -0.006094 |
| 4 1 1 1 | 14 46 4 5 | 62 266 | (-) 88768 | -0.005491 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | -0.006605 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | 0.006397 |
| 4 1 1 1 | 5 48 4 5 | 53 268 | (+) 89043 | -0.007621 |
| 4 1 1 1 | 5 48 4 5 | 53 268 | (-) 89043 | 0.005062 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | -0.004589 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | (-) 89045 | 0.005114 |
| 4 1 1 1 | 10 48 4 5 | 58 268 | (+) 89048 | -0.005254 |
| 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | -0.011623 |
| 4 1 1 1 | 2 51 2 5 | 18 271 | (+) 89434 | 0.004760 |
| 3 1 2 1 | 15 26 1 4 | 95 191 | (-) 78151 | 0.004969 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | -0.007187 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | 0.007810 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | 0.005952 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | -0.006733 |
| 3 1 2 1 | 9 45 1 5 | 89 265 | (+) 88653 | -0.007395 |
| 3 1 2 1 | 9 45 1 5 | 89 265 | (-) 88653 | 0.007972 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | 0.007427 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | -0.008090 |
| 3 1 2 1 | 15 45 1 5 | 95 265 | (+) 88659 | 0.005740 |
| 3 1 2 1 | 15 45 1 5 | 95 265 | (-) 88659 | -0.005868 |
| 3 1 2 1 | 19 45 1 5 | 99 265 | (+) 88663 | -0.005680 |
| 3 1 2 1 | 19 45 1 5 | 99 265 | (-) 88663 | 0.006281 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.014406 |
| 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | -0.012887 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | -0.015330 |
| 3 1 2 1 | 8 46 1 5 | 88 266 | (-) 88794 | 0.012478 |
| 3 1 2 1 | 10 46 1 5 | 90 266 | (-) 88796 | -0.006579 |
| 3 1 2 1 | 13 46 1 5 | 93 266 | (-) 88799 | -0.006637 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | (+) 89096 | -0.004979 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | -0.005524 |
| 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | 0.008192 |
| 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | 0.005909 |
| 3 1 2 1 | 30 48 1 5 | 110 268 | (-) 89100 | -0.006159 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.014407 |
| 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | -0.012886 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | -0.015328 |
| 2 1 3 1 | 7 27 1 4 | 118 192 | (-) 78316 | 0.012478 |
| 2 1 3 1 | 9 27 1 4 | 120 192 | (-) 78318 | -0.006580 |
| 2 1 3 1 | 12 27 1 4 | 123 192 | (-) 78321 | -0.006638 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | -0.006607 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | 0.006398 |
| 2 1 3 1 | 3 29 1 4 | 114 194 | (+) 78596 | -0.007622 |
| 2 1 3 1 | 3 29 1 4 | 114 194 | (-) 78596 | 0.005062 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | -0.004590 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | (-) 78598 | 0.005114 |
| 2 1 3 1 | 8 29 1 4 | 119 194 | (+) 78601 | -0.005254 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | 0.009663 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | -0.011279 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.006399 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | -0.006446 |
| 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | 0.008297 |
| 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | 0.006979 |
| 2 1 3 1 | 30 48 1 5 | 141 268 | (-) 89131 | -0.007005 |
| 2 1 3 1 | 12 55 1 5 | 123 275 | (+) 90107 | 0.009906 |
| 3 2 2 2 | 7 5 1 1 | 87 280 | (+) 90781 | -0.006730 |
| 3 2 2 2 | 24 12 1 1 | 104 287 | (+) 91792 | -0.005197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.198682
Printed all double excitations greater than 0.004585
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3959 %
Double Excitation Contribution (+/-): 0.4111 % / 1.1930 %
||T1||/||T2|| : 7.8321
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 | | 0.596715 |
| 2 3 | 2 1 | 113 | | -0.328848 |
| 3 2 | 1 1 | 81 | | -0.596718 |
| 3 2 | 2 1 | 82 | | 0.328852 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.028726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.198389
Printed all double excitations greater than 0.025330
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 : -124.0993846017440774
Iter. 1: Coupled cluster CCSD energy : -124.1034396819863304
Iter. 2: Coupled cluster CCSD energy : -124.1095394629523412
Iter. 3: Coupled cluster CCSD energy : -124.1091930045382128
Iter. 4: Coupled cluster CCSD energy : -124.1089915475880332
Iter. 5: Coupled cluster CCSD energy : -124.1090118529264714
Iter. 6: Coupled cluster CCSD energy : -124.1090108407802717
Iter. 7: Coupled cluster CCSD energy : -124.1090105568673749
Iter. 8: Coupled cluster CCSD energy : -124.1090107027918350
Iter. 9: Coupled cluster CCSD energy : -124.1090107713884123
Iter. 10: Coupled cluster CCSD energy : -124.1090107729625913
CCSD energy converged to within 0.10D-07 is -124.109010772963
Final 2-norm of the CC vector function: 9.34490590D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -123.6856254783
Total RSTAR energy: -124.0993846017
Total CCSD energy: -124.1090107730
+--------------------------------------------+
! 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 0.2830915102 7.7033118514
2 0.3392530591 9.2315453369
3 0.4858146561 13.2196892623
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.825919262735127
@@ 1 2 -123.769757713815480
@@ 1 3 -123.623196116850480
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7680 %
Double Excitation Contribution : 4.2320 %
||T1||/||T2|| : 4.7571
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 | | 0.960062 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.089707 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.064563 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.071384 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.067562 |
| 1 1 1 1 | 6 1 5 5 | 226 221 | 25646 | 0.043258 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | -0.049887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.195722
Printed all double excitations greater than 0.041143
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2315 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6222 %
Double Excitation Contribution : 4.3778 %
||T1||/||T2|| : 4.6736
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 | | 0.960123 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.085835 |
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.101489 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | -0.057299 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | 0.071193 |
| 1 1 1 1 | 8 2 5 5 | 228 222 | 26100 | -0.044284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.195573
Printed all double excitations greater than 0.041846
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0461 %
Double Excitation Contribution : 4.9539 %
||T1||/||T2|| : 4.3802
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 | | 0.964146 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.053354 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | 0.094727 |
| 1 1 1 1 | 3 3 5 5 | 223 223 | 24976 | -0.047447 |
| 1 1 1 1 | 5 3 5 5 | 225 223 | 25423 | -0.050572 |
| 1 1 1 1 | 6 3 5 5 | 226 223 | 25648 | 0.062211 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | 0.052995 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.052995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.194983
Printed all double excitations greater than 0.044515
--------------------------
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 0.2599069047 7.0724266436
2 0.3084121121 8.3923204761
3 0.4512469936 12.2790553168
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.849103868227303
@@ 1 2 -123.800598660907681
@@ 1 3 -123.657763779349466
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1920 %
Double Excitation Contribution (+/-): 0.0988 % / 0.7092 %
||T1||/||T2|| : 11.0795
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 | | 0.953647 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.033173 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | -0.028036 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | -0.023823 |
| 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | 0.020020 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | -0.026732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.199190
Printed all double excitations greater than 0.017978
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2610 %
Double Excitation Contribution (+/-): 0.0505 % / 0.6885 %
||T1||/||T2|| : 11.5899
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 | | 0.966805 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.041156 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.025982 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | -0.022659 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.029185 |
| 1 1 1 1 | 8 2 5 5 | 228 222 | (-) 26100 | -0.020404 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.199260
Printed all double excitations greater than 0.017193
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0400 %
Double Excitation Contribution (+/-): 0.0935 % / 0.8665 %
||T1||/||T2|| : 10.1570
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 | | -0.209845 |
| 1 1 | 3 5 | 223 | | 0.950559 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.049333 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.029808 |
| 1 1 1 1 | 5 3 5 5 | 225 223 | (-) 25423 | -0.021486 |
| 1 1 1 1 | 6 3 5 5 | 226 223 | (-) 25648 | 0.020156 |
| 1 1 1 1 | 8 3 5 5 | 228 223 | (-) 26101 | -0.019788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.199038
Printed all double excitations greater than 0.019596
*******************************************************************************
--------------------------
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 0.2696332238 7.3370932481
2 0.4040480507 10.9947067480
3 0.5438129639 14.7979034996
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -123.839377549182089
@@ 2 2 -123.704962722219989
@@ 2 3 -123.565197809041123
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6476 %
Double Excitation Contribution : 5.3524 %
||T1||/||T2|| : 4.2051
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 | | 0.950946 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.098713 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.088885 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.077612 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.058357 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.054145 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | -0.056128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.194574
Printed all double excitations greater than 0.046271
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8238 %
Double Excitation Contribution : 4.1762 %
||T1||/||T2|| : 4.7901
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 126 | | 0.939782 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 24 23 3 4 | 86 188 | 42348 | -0.044015 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.066195 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.069877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9457
Printed all single excitations greater than 0.195779
Printed all double excitations greater than 0.040871
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5599 %
Double Excitation Contribution : 9.4401 %
||T1||/||T2|| : 3.0973
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 | | 0.933863 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.142422 |
| 2 1 1 1 | 27 23 3 4 | 89 188 | 42351 | -0.070285 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.131365 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.071188 |
| 1 1 2 1 | 40 24 1 4 | 195 189 | 42683 | -0.084302 |
| 1 1 2 1 | 41 24 1 4 | 196 189 | 42684 | 0.062533 |
| 1 1 2 1 | 42 24 1 4 | 197 189 | 42685 | -0.064200 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.190326
Printed all double excitations greater than 0.061449
*******************************************************************************
--------------------------
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 0.2000399703 5.4433644897
2 0.3520790361 9.5805579226
3 0.5449716185 14.8294320951
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -123.908970802644077
@@ 2 2 -123.756931736899986
@@ 2 3 -123.564039154440579
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4369 %
Double Excitation Contribution (+/-): 0.0571 % / 0.5060 %
||T1||/||T2|| : 13.2886
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 | | 0.808368 |
| 2 1 | 2 5 | 126 | | -0.564962 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.025747 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.024424 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.017661 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.019442 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | 0.016262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.199436
Printed all double excitations greater than 0.015008
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0033 %
Double Excitation Contribution (+/-): 0.0809 % / 0.9158 %
||T1||/||T2|| : 9.9663
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 | | 0.565969 |
| 2 1 | 2 5 | 126 | | 0.787903 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.039794 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.028206 |
| 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.026453 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.020825 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.025965 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.020204 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.020672 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | 0.021540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.199001
Printed all double excitations greater than 0.019967
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7959 %
Double Excitation Contribution (+/-): 0.0850 % / 1.1191 %
||T1||/||T2|| : 9.0581
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 | | 0.976881 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.025326 |
| 1 1 2 1 | 40 24 1 4 | 195 189 | (-) 42683 | 0.037340 |
| 1 1 2 1 | 41 24 1 4 | 196 189 | (-) 42684 | -0.040727 |
| 1 1 2 1 | 42 24 1 4 | 197 189 | (-) 42685 | 0.027868 |
| 1 1 2 1 | 44 24 1 4 | 199 189 | (-) 42687 | 0.026108 |
| 1 1 2 1 | 45 24 1 4 | 200 189 | (-) 42688 | -0.024988 |
| 1 1 2 1 | 47 24 1 4 | 202 189 | (-) 42690 | 0.025183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.198792
Printed all double excitations greater than 0.021946
*******************************************************************************
--------------------------
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 0.2696332238 7.3370932481
2 0.4040480507 10.9947067481
3 0.5438129639 14.7979034996
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -123.839377549182089
@@ 3 2 -123.704962722219676
@@ 3 3 -123.565197809040896
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6476 %
Double Excitation Contribution : 5.3524 %
||T1||/||T2|| : 4.2051
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 | | 0.950946 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.098713 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.088885 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.077612 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.058357 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.054145 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | -0.056128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.194574
Printed all double excitations greater than 0.046271
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8238 %
Double Excitation Contribution : 4.1762 %
||T1||/||T2|| : 4.7901
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 126 | | 0.939782 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 24 23 3 4 | 86 188 | 42348 | -0.044015 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.066195 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.069877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9457
Printed all single excitations greater than 0.195779
Printed all double excitations greater than 0.040871
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5599 %
Double Excitation Contribution : 9.4401 %
||T1||/||T2|| : 3.0973
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 | | 0.933863 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.142422 |
| 3 1 1 1 | 27 23 3 4 | 89 188 | 42351 | -0.070285 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.131365 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.071188 |
| 1 1 3 1 | 24 24 1 4 | 195 189 | 42683 | -0.084302 |
| 1 1 3 1 | 25 24 1 4 | 196 189 | 42684 | 0.062533 |
| 1 1 3 1 | 26 24 1 4 | 197 189 | 42685 | -0.064200 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.190326
Printed all double excitations greater than 0.061449
*******************************************************************************
--------------------------
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 0.2000399703 5.4433644897
2 0.3520790361 9.5805579226
3 0.5449716185 14.8294320951
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -123.908970802644092
@@ 3 2 -123.756931736899716
@@ 3 3 -123.564039154440309
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4369 %
Double Excitation Contribution (+/-): 0.0571 % / 0.5060 %
||T1||/||T2|| : 13.2886
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 | | 0.808368 |
| 3 1 | 2 5 | 126 | | -0.564962 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.025747 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.024424 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.017661 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.019442 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | 0.016262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.199436
Printed all double excitations greater than 0.015008
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0033 %
Double Excitation Contribution (+/-): 0.0809 % / 0.9158 %
||T1||/||T2|| : 9.9663
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 | | 0.565969 |
| 3 1 | 2 5 | 126 | | 0.787903 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.039794 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.028206 |
| 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.026453 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.020825 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.025965 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.020204 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.020672 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | 0.021540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.199001
Printed all double excitations greater than 0.019967
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7959 %
Double Excitation Contribution (+/-): 0.0850 % / 1.1191 %
||T1||/||T2|| : 9.0581
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 | | 0.976881 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.025326 |
| 1 1 3 1 | 24 24 1 4 | 195 189 | (-) 42683 | 0.037340 |
| 1 1 3 1 | 25 24 1 4 | 196 189 | (-) 42684 | -0.040727 |
| 1 1 3 1 | 26 24 1 4 | 197 189 | (-) 42685 | 0.027868 |
| 1 1 3 1 | 28 24 1 4 | 199 189 | (-) 42687 | 0.026108 |
| 1 1 3 1 | 29 24 1 4 | 200 189 | (-) 42688 | -0.024988 |
| 1 1 3 1 | 31 24 1 4 | 202 189 | (-) 42690 | 0.025183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.198792
Printed all double excitations greater than 0.021946
*******************************************************************************
--------------------------
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 0.4655458686 12.6681474974
2 0.6130807469 16.6827757552
3 0.7007457585 19.0682620676
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.643464904377140
@@ 4 2 -123.495930026078852
@@ 4 3 -123.408265014478886
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.5049 %
Double Excitation Contribution : 15.4951 %
||T1||/||T2|| : 2.3353
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 | | 0.914476 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.184302 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.174872 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.174872 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.149717 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.084508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.183853
Printed all double excitations greater than 0.078728
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.8988 %
Double Excitation Contribution : 84.1012 %
||T1||/||T2|| : 0.4348
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 | | 0.127922 |
| 3 2 | 1 1 | 81 | | 0.127922 |
| 4 1 | 1 5 | 65 | | 0.329598 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.535517 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.458456 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.458456 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | 0.243814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9529
Printed all single excitations greater than 0.079747
Printed all double excitations greater than 0.183413
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.4555 %
Double Excitation Contribution : 89.5445 %
||T1||/||T2|| : 0.3417
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 | | -0.220686 |
| 3 2 | 1 1 | 81 | | 0.220686 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.620478 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.620478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9313
Printed all single excitations greater than 0.064670
Printed all double excitations greater than 0.189256
*******************************************************************************
--------------------------
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 0.4651698728 12.6579161318
2 0.5773638565 15.7108697281
3 0.7029028570 19.1269597044
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.643840900157898
@@ 4 2 -123.531646916464169
@@ 4 3 -123.406107915952433
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6579 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9946 %
Double Excitation Contribution (+/-): 0.0698 % / 0.9357 %
||T1||/||T2|| : 9.9227
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 | | 0.988395 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.039982 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.035979 |
| 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | 0.030710 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.027288 |
| 4 1 1 1 | 4 44 5 3 | 68 154 | (-) 72870 | -0.020458 |
| 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | 0.026260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198992
Printed all double excitations greater than 0.020054
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.4984 %
Double Excitation Contribution (+/-): 0.3291 % / 88.1725 %
||T1||/||T2|| : 0.3604
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 | | -0.197978 |
| 2 3 | 2 1 | 113 | | 0.127118 |
| 3 2 | 1 1 | 81 | | 0.197978 |
| 3 2 | 2 1 | 82 | | -0.127118 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.532430 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.474123 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.474123 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | -0.313479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.067819
Printed all double excitations greater than 0.188151
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.1270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 60.7038 %
Double Excitation Contribution (+/-): 0.3398 % / 38.9564 %
||T1||/||T2|| : 1.2429
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 | | 0.490426 |
| 2 3 | 2 1 | 113 | | -0.200585 |
| 3 2 | 1 1 | 81 | | 0.490426 |
| 3 2 | 2 1 | 82 | | -0.200585 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.405463 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.405463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9436
Printed all single excitations greater than 0.155825
Printed all double excitations greater than 0.125373
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 : -124.1090107729625913
Iter. 1: Coupled cluster CC3 energy : -124.1191435526738189
Iter. 2: Coupled cluster CC3 energy : -124.1191495163954528
Iter. 3: Coupled cluster CC3 energy : -124.1194519568453103
Iter. 4: Coupled cluster CC3 energy : -124.1195009891324617
Iter. 5: Coupled cluster CC3 energy : -124.1194888957648459
Iter. 6: Coupled cluster CC3 energy : -124.1194899100061946
Iter. 7: Coupled cluster CC3 energy : -124.1194900611935736
Iter. 8: Coupled cluster CC3 energy : -124.1194899620327590
Iter. 9: Coupled cluster CC3 energy : -124.1194899664347560
CC3 energy converged to within 0.10D-07 is -124.119489966435
Final 2-norm of the CC vector function: 4.67245572D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -123.6856254783
Total RSTAR energy: -124.1090107730
Total CC3 energy: -124.1194899664
+--------------------------------------------+
! 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= 0.485815
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2803621988 7.6290435100
2 0.3375444217 9.1850509478
3 0.4829696248 13.1422720217
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.839127767617327
@@ 1 2 -123.781945544699752
@@ 1 3 -123.636520341651988
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0099 %
Double Excitation Contribution : 4.9901 %
||T1||/||T2|| : 4.3635
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 | | 0.955650 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.100512 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.066913 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.074875 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.075272 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | -0.050434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.194946
Printed all double excitations greater than 0.044677
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1323 %
Double Excitation Contribution : 4.8677 %
||T1||/||T2|| : 4.4208
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 | | 0.958183 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.091458 |
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.105524 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | -0.059511 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | 0.073265 |
| 1 1 1 1 | 8 2 5 5 | 228 222 | 26100 | -0.044222 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.195072
Printed all double excitations greater than 0.044126
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.1423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6129 %
Double Excitation Contribution : 6.3871 %
||T1||/||T2|| : 3.8284
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 | | 0.957041 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.055377 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | 0.099128 |
| 1 1 1 1 | 5 3 5 5 | 225 223 | 25423 | -0.051729 |
| 1 1 1 1 | 6 3 5 5 | 226 223 | 25648 | 0.063317 |
| 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | -0.056673 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | 0.075240 |
| 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | -0.056673 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.075240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.193507
Printed all double excitations greater than 0.050546
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= 0.482970
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280365 7.629117
2 0.337546 9.185094
3 0.482973 13.142357
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -123.636517223156204
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0099 %
Double Excitation Contribution : 4.9901 %
||T1||/||T2|| : 4.3635
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 | | 0.955651 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.100512 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.066913 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.074876 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.075272 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | -0.050434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.194946
Printed all double excitations greater than 0.044677
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1323 %
Double Excitation Contribution : 4.8677 %
||T1||/||T2|| : 4.4208
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 | | 0.958183 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.091458 |
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.105524 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | -0.059511 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | 0.073265 |
| 1 1 1 1 | 8 2 5 5 | 228 222 | 26100 | -0.044222 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.195072
Printed all double excitations greater than 0.044126
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.1424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6129 %
Double Excitation Contribution : 6.3871 %
||T1||/||T2|| : 3.8284
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 | | 0.957041 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.055376 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | 0.099128 |
| 1 1 1 1 | 5 3 5 5 | 225 223 | 25423 | -0.051729 |
| 1 1 1 1 | 6 3 5 5 | 226 223 | 25648 | 0.063317 |
| 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | -0.056673 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | 0.075240 |
| 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | -0.056673 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.075240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.193507
Printed all double excitations greater than 0.050546
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= 0.337546
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280572 7.634765
2 0.337661 9.188212
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= 0.337661
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280572 7.634763
2 0.337661 9.188210
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 -123.781829435160304
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0512 %
Double Excitation Contribution : 4.9488 %
||T1||/||T2|| : 4.3826
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 | | 0.955909 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.099837 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.066769 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.074685 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.074861 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | -0.050422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.194988
Printed all double excitations greater than 0.044492
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1544 %
Double Excitation Contribution : 4.8456 %
||T1||/||T2|| : 4.4314
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 | | 0.958279 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.091134 |
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.105302 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | -0.059413 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | 0.073201 |
| 1 1 1 1 | 8 2 5 5 | 228 222 | 26100 | -0.044231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.195094
Printed all double excitations greater than 0.044025
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.280572
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280649 7.636853
Converged root to diff. -0.000077 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -123.838840770783349
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6369 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0655 %
Double Excitation Contribution : 4.9345 %
||T1||/||T2|| : 4.3893
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 | | 0.955989 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.099599 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.066710 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.074628 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.074718 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | -0.050422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.195003
Printed all double excitations greater than 0.044427
--------------------------
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= 0.451247
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2579810526 7.0200215418
2 0.3079383803 8.3794295805
3 0.4495832641 12.2337829339
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.861508913811136
@@ 1 2 -123.811551586091184
@@ 1 3 -123.669906702330323
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0200 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0473 %
Double Excitation Contribution (+/-): 0.1223 % / 0.8304 %
||T1||/||T2|| : 10.1964
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 | | 0.954605 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.035964 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | -0.030180 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | -0.025006 |
| 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | 0.020624 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | -0.027496 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | -0.020908 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | -0.020908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.199045
Printed all double excitations greater than 0.019521
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1582 %
Double Excitation Contribution (+/-): 0.0615 % / 0.7803 %
||T1||/||T2|| : 10.8533
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 | | 0.968809 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.044270 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.026821 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | -0.024496 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.029827 |
| 1 1 1 1 | 8 2 5 5 | 228 222 | (-) 26100 | -0.020659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.199156
Printed all double excitations greater than 0.018350
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8614 %
Double Excitation Contribution (+/-): 0.1136 % / 1.0250 %
||T1||/||T2|| : 9.3180
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 | | -0.203167 |
| 1 1 | 3 5 | 223 | | 0.951624 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.054437 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.031278 |
| 1 1 1 1 | 5 3 5 5 | 225 223 | (-) 25423 | -0.023573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.198858
Printed all double excitations greater than 0.021341
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= 0.449583
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.257982 7.020047
2 0.307939 8.379434
3 0.449584 12.233799
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -123.669906114046427
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0200 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0473 %
Double Excitation Contribution (+/-): 0.1223 % / 0.8304 %
||T1||/||T2|| : 10.1964
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 | | 0.954605 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.035964 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | -0.030180 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | -0.025006 |
| 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | 0.020624 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | -0.027496 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | -0.020908 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | -0.020908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.199045
Printed all double excitations greater than 0.019521
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1582 %
Double Excitation Contribution (+/-): 0.0615 % / 0.7803 %
||T1||/||T2|| : 10.8532
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 | | 0.968808 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.044270 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.026821 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | -0.024496 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.029827 |
| 1 1 1 1 | 8 2 5 5 | 228 222 | (-) 26100 | -0.020659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.199156
Printed all double excitations greater than 0.018350
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8614 %
Double Excitation Contribution (+/-): 0.1136 % / 1.0250 %
||T1||/||T2|| : 9.3180
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 | | -0.203168 |
| 1 1 | 3 5 | 223 | | 0.951624 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.054437 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.031278 |
| 1 1 1 1 | 5 3 5 5 | 225 223 | (-) 25423 | -0.023573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.198858
Printed all double excitations greater than 0.021341
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= 0.307939
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.258148 7.024567
2 0.308012 8.381428
Converged root to diff. -0.000073 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -123.811478149976963
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0539 %
Double Excitation Contribution (+/-): 0.1213 % / 0.8248 %
||T1||/||T2|| : 10.2319
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 | | 0.954581 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.035795 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | -0.030068 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | -0.024951 |
| 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | 0.020593 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | -0.027468 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | -0.020777 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | -0.020777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.199052
Printed all double excitations greater than 0.019454
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1628 %
Double Excitation Contribution (+/-): 0.0611 % / 0.7762 %
||T1||/||T2|| : 10.8830
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 | | 0.968721 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.044098 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.026784 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | -0.024413 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.029798 |
| 1 1 1 1 | 8 2 5 5 | 228 222 | (-) 26100 | -0.020654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.199161
Printed all double excitations greater than 0.018300
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.258148
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.258202 7.026030
Converged root to diff. -0.000054 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -123.861288093154840
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0260 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0556 %
Double Excitation Contribution (+/-): 0.1210 % / 0.8234 %
||T1||/||T2|| : 10.2413
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 | | 0.954586 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.035757 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | -0.030037 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | -0.024935 |
| 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | 0.020584 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | -0.027465 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | -0.020747 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | -0.020747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.199053
Printed all double excitations greater than 0.019436
*******************************************************************************
--------------------------
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= 0.543813
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2676052076 7.2819081210
2 0.4024390485 10.9509235703
3 0.5394949896 14.6804054422
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -123.851884758818557
@@ 2 2 -123.717050917915827
@@ 2 3 -123.579994976802212
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8908 %
Double Excitation Contribution : 6.1092 %
||T1||/||T2|| : 3.9203
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 | | 0.947418 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.109801 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.093153 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.081813 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.062795 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.054847 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | -0.057020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.193794
Printed all double excitations greater than 0.049434
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1323 %
Double Excitation Contribution : 4.8677 %
||T1||/||T2|| : 4.4208
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 126 | | 0.937125 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 24 23 3 4 | 86 188 | 42348 | -0.046942 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.076841 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.077186 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9446
Printed all single excitations greater than 0.195072
Printed all double excitations greater than 0.044126
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.6048 %
Double Excitation Contribution : 13.3952 %
||T1||/||T2|| : 2.5427
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 | | 0.912514 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.077237 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.173460 |
| 2 1 1 1 | 27 23 3 4 | 89 188 | 42351 | -0.077023 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.081061 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.162176 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.080456 |
| 1 1 2 1 | 40 24 1 4 | 195 189 | 42683 | -0.095624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.186123
Printed all double excitations greater than 0.073199
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= 0.539495
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267610 7.282034
2 0.402444 10.951059
3 0.539503 14.680627
Converged root to diff. -0.000008 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -123.579986830677555
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8908 %
Double Excitation Contribution : 6.1092 %
||T1||/||T2|| : 3.9203
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 | | 0.947418 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.109800 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.093154 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.081812 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.062795 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.054848 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | -0.057020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.193795
Printed all double excitations greater than 0.049434
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1323 %
Double Excitation Contribution : 4.8677 %
||T1||/||T2|| : 4.4208
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 126 | | 0.937127 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 24 23 3 4 | 86 188 | 42348 | -0.046942 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.076840 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.077185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9446
Printed all single excitations greater than 0.195072
Printed all double excitations greater than 0.044126
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.6048 %
Double Excitation Contribution : 13.3952 %
||T1||/||T2|| : 2.5427
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 | | 0.912514 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.077237 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.173460 |
| 2 1 1 1 | 27 23 3 4 | 89 188 | 42351 | -0.077023 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.081062 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.162176 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.080456 |
| 1 1 2 1 | 40 24 1 4 | 195 189 | 42683 | -0.095624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.186123
Printed all double excitations greater than 0.073199
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= 0.402444
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267771 7.286424
2 0.402613 10.955648
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= 0.402613
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267771 7.286419
2 0.402613 10.955643
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 -123.716877466100897
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9268 %
Double Excitation Contribution : 6.0732 %
||T1||/||T2|| : 3.9327
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 | | 0.947613 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.109198 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.092949 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.081631 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.062588 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.054841 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | -0.057002 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.193832
Printed all double excitations greater than 0.049288
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1646 %
Double Excitation Contribution : 4.8354 %
||T1||/||T2|| : 4.4363
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 126 | | 0.937299 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 24 23 3 4 | 86 188 | 42348 | -0.046818 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.076165 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.076828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9447
Printed all single excitations greater than 0.195105
Printed all double excitations greater than 0.043979
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.267771
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267918 7.290409
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.267918
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267917 7.290405
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 -123.851572507102887
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9577 %
Double Excitation Contribution : 6.0423 %
||T1||/||T2|| : 3.9434
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 | | 0.947787 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.108689 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.092783 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.081469 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.062413 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.054837 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | -0.056988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.193864
Printed all double excitations greater than 0.049162
*******************************************************************************
--------------------------
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= 0.544972
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1998512365 5.4382287807
2 0.3508771832 9.5478538419
3 0.5431788487 14.7806483458
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -123.919638729955267
@@ 2 2 -123.768612783260551
@@ 2 3 -123.576311117769279
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3505 %
Double Excitation Contribution (+/-): 0.0666 % / 0.5829 %
||T1||/||T2|| : 12.3678
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 | | 0.810970 |
| 2 1 | 2 5 | 126 | | -0.560563 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.028786 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.025613 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.018794 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.021058 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | 0.016732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.199349
Printed all double excitations greater than 0.016118
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8397 %
Double Excitation Contribution (+/-): 0.0992 % / 1.0611 %
||T1||/||T2|| : 9.2296
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 | | 0.561632 |
| 2 1 | 2 5 | 126 | | 0.789996 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.044539 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.029515 |
| 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.028199 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.022316 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.027360 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.021797 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | 0.021782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.198836
Printed all double excitations greater than 0.021543
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4634 %
Double Excitation Contribution (+/-): 0.1041 % / 1.4326 %
||T1||/||T2|| : 8.0048
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 | | 0.975641 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.034608 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.025854 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.026500 |
| 1 1 2 1 | 40 24 1 4 | 195 189 | (-) 42683 | 0.040061 |
| 1 1 2 1 | 41 24 1 4 | 196 189 | (-) 42684 | -0.044539 |
| 1 1 2 1 | 42 24 1 4 | 197 189 | (-) 42685 | 0.028786 |
| 1 1 2 1 | 44 24 1 4 | 199 189 | (-) 42687 | 0.027964 |
| 1 1 2 1 | 45 24 1 4 | 200 189 | (-) 42688 | -0.025785 |
| 1 1 2 1 | 47 24 1 4 | 202 189 | (-) 42690 | 0.025718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.198457
Printed all double excitations greater than 0.024792
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= 0.543179
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.199852 5.438252
2 0.350878 9.547869
3 0.543180 14.780668
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -123.576310377843328
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3505 %
Double Excitation Contribution (+/-): 0.0666 % / 0.5829 %
||T1||/||T2|| : 12.3678
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 | | 0.810970 |
| 2 1 | 2 5 | 126 | | -0.560563 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.028786 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.025613 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.018794 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.021058 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | 0.016732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.199349
Printed all double excitations greater than 0.016118
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8397 %
Double Excitation Contribution (+/-): 0.0992 % / 1.0611 %
||T1||/||T2|| : 9.2296
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 | | 0.561630 |
| 2 1 | 2 5 | 126 | | 0.789997 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.044539 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.029515 |
| 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.028199 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.022316 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.027359 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.021797 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | 0.021782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.198836
Printed all double excitations greater than 0.021543
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4634 %
Double Excitation Contribution (+/-): 0.1041 % / 1.4326 %
||T1||/||T2|| : 8.0048
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 | | 0.975641 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.034608 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.025854 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.026500 |
| 1 1 2 1 | 40 24 1 4 | 195 189 | (-) 42683 | 0.040061 |
| 1 1 2 1 | 41 24 1 4 | 196 189 | (-) 42684 | -0.044539 |
| 1 1 2 1 | 42 24 1 4 | 197 189 | (-) 42685 | 0.028786 |
| 1 1 2 1 | 44 24 1 4 | 199 189 | (-) 42687 | 0.027964 |
| 1 1 2 1 | 45 24 1 4 | 200 189 | (-) 42688 | -0.025785 |
| 1 1 2 1 | 47 24 1 4 | 202 189 | (-) 42690 | 0.025718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.198457
Printed all double excitations greater than 0.024792
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= 0.350878
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.200002 5.442333
2 0.351052 9.552619
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= 0.351052
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.200002 5.442331
2 0.351052 9.552618
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 -123.768437707267935
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3551 %
Double Excitation Contribution (+/-): 0.0661 % / 0.5788 %
||T1||/||T2|| : 12.4120
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 | | 0.810919 |
| 2 1 | 2 5 | 126 | | -0.560704 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.028589 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.025534 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.018743 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.020972 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | 0.016724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.199354
Printed all double excitations greater than 0.016061
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8498 %
Double Excitation Contribution (+/-): 0.0981 % / 1.0521 %
||T1||/||T2|| : 9.2704
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 | | 0.561697 |
| 2 1 | 2 5 | 126 | | 0.790027 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.044304 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.029455 |
| 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.028122 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.022110 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.027218 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.021699 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | 0.021764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.198846
Printed all double excitations greater than 0.021450
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.200002
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.200110 5.445265
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.200110
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.200110 5.445263
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 -123.919380211078462
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3583 %
Double Excitation Contribution (+/-): 0.0658 % / 0.5758 %
||T1||/||T2|| : 12.4436
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 | | 0.810925 |
| 2 1 | 2 5 | 126 | | -0.560752 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.028452 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.025478 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.018703 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.020912 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | 0.016717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.199357
Printed all double excitations greater than 0.016021
*******************************************************************************
--------------------------
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= 0.543813
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2676052076 7.2819081210
2 0.4024390485 10.9509235703
3 0.5394949896 14.6804054422
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -123.851884758818613
@@ 3 2 -123.717050917915927
@@ 3 3 -123.579994976802453
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8908 %
Double Excitation Contribution : 6.1092 %
||T1||/||T2|| : 3.9203
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 | | 0.947418 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.109801 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.093153 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.081813 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.062795 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.054847 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | -0.057020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.193794
Printed all double excitations greater than 0.049434
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1323 %
Double Excitation Contribution : 4.8677 %
||T1||/||T2|| : 4.4208
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 126 | | 0.937125 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 24 23 3 4 | 86 188 | 42348 | -0.046942 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.076841 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.077186 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9446
Printed all single excitations greater than 0.195072
Printed all double excitations greater than 0.044126
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.6048 %
Double Excitation Contribution : 13.3952 %
||T1||/||T2|| : 2.5427
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 | | 0.912514 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.077237 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.173460 |
| 3 1 1 1 | 27 23 3 4 | 89 188 | 42351 | -0.077023 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.081061 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.162176 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.080456 |
| 1 1 3 1 | 24 24 1 4 | 195 189 | 42683 | -0.095624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.186123
Printed all double excitations greater than 0.073199
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= 0.539495
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267610 7.282034
2 0.402444 10.951059
3 0.539503 14.680627
Converged root to diff. -0.000008 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -123.579986830677782
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8908 %
Double Excitation Contribution : 6.1092 %
||T1||/||T2|| : 3.9203
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 | | 0.947418 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.109800 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.093154 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.081812 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.062795 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.054848 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | -0.057020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.193795
Printed all double excitations greater than 0.049434
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1323 %
Double Excitation Contribution : 4.8677 %
||T1||/||T2|| : 4.4208
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 126 | | 0.937127 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 24 23 3 4 | 86 188 | 42348 | -0.046942 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.076840 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.077185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9446
Printed all single excitations greater than 0.195072
Printed all double excitations greater than 0.044126
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.6048 %
Double Excitation Contribution : 13.3952 %
||T1||/||T2|| : 2.5427
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 | | 0.912514 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.077237 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.173460 |
| 3 1 1 1 | 27 23 3 4 | 89 188 | 42351 | -0.077023 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.081062 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.162176 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.080456 |
| 1 1 3 1 | 24 24 1 4 | 195 189 | 42683 | -0.095624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.186123
Printed all double excitations greater than 0.073199
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= 0.402444
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267771 7.286424
2 0.402613 10.955648
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= 0.402613
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267771 7.286419
2 0.402613 10.955643
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 -123.716877466100982
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9268 %
Double Excitation Contribution : 6.0732 %
||T1||/||T2|| : 3.9327
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 | | 0.947613 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.109198 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.092949 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.081631 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.062588 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.054841 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | -0.057002 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.193832
Printed all double excitations greater than 0.049288
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1646 %
Double Excitation Contribution : 4.8354 %
||T1||/||T2|| : 4.4363
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 126 | | 0.937299 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 24 23 3 4 | 86 188 | 42348 | -0.046818 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.076165 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.076828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9447
Printed all single excitations greater than 0.195105
Printed all double excitations greater than 0.043979
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.267771
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267918 7.290409
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.267918
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267917 7.290405
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 -123.851572507102944
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9577 %
Double Excitation Contribution : 6.0423 %
||T1||/||T2|| : 3.9434
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 | | 0.947787 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.108689 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.092783 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.081469 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.062413 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.054837 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | -0.056988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.193864
Printed all double excitations greater than 0.049162
*******************************************************************************
--------------------------
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= 0.544972
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1998512365 5.4382287807
2 0.3508771832 9.5478538419
3 0.5431788487 14.7806483458
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -123.919638729955281
@@ 3 2 -123.768612783260650
@@ 3 3 -123.576311117769563
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3505 %
Double Excitation Contribution (+/-): 0.0666 % / 0.5829 %
||T1||/||T2|| : 12.3678
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 | | 0.810970 |
| 3 1 | 2 5 | 126 | | -0.560563 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.028786 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.025613 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.018794 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.021058 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | 0.016732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.199349
Printed all double excitations greater than 0.016118
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8397 %
Double Excitation Contribution (+/-): 0.0992 % / 1.0611 %
||T1||/||T2|| : 9.2296
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 | | 0.561632 |
| 3 1 | 2 5 | 126 | | 0.789996 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.044539 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.029515 |
| 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.028199 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.022316 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.027360 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.021797 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | 0.021782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.198836
Printed all double excitations greater than 0.021543
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4634 %
Double Excitation Contribution (+/-): 0.1041 % / 1.4326 %
||T1||/||T2|| : 8.0048
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 | | 0.975641 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.034608 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.025854 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.026500 |
| 1 1 3 1 | 24 24 1 4 | 195 189 | (-) 42683 | 0.040061 |
| 1 1 3 1 | 25 24 1 4 | 196 189 | (-) 42684 | -0.044539 |
| 1 1 3 1 | 26 24 1 4 | 197 189 | (-) 42685 | 0.028786 |
| 1 1 3 1 | 28 24 1 4 | 199 189 | (-) 42687 | 0.027964 |
| 1 1 3 1 | 29 24 1 4 | 200 189 | (-) 42688 | -0.025785 |
| 1 1 3 1 | 31 24 1 4 | 202 189 | (-) 42690 | 0.025718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.198457
Printed all double excitations greater than 0.024792
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= 0.543179
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.199852 5.438252
2 0.350878 9.547869
3 0.543180 14.780668
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -123.576310377843626
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3505 %
Double Excitation Contribution (+/-): 0.0666 % / 0.5829 %
||T1||/||T2|| : 12.3678
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 | | 0.810970 |
| 3 1 | 2 5 | 126 | | -0.560563 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.028786 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.025613 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.018794 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.021058 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | 0.016732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.199349
Printed all double excitations greater than 0.016118
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8397 %
Double Excitation Contribution (+/-): 0.0992 % / 1.0611 %
||T1||/||T2|| : 9.2296
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 | | 0.561630 |
| 3 1 | 2 5 | 126 | | 0.789997 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.044539 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.029515 |
| 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.028199 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.022316 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.027359 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.021797 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | 0.021782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.198836
Printed all double excitations greater than 0.021543
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4634 %
Double Excitation Contribution (+/-): 0.1041 % / 1.4326 %
||T1||/||T2|| : 8.0048
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 | | 0.975641 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.034608 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.025854 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.026500 |
| 1 1 3 1 | 24 24 1 4 | 195 189 | (-) 42683 | 0.040061 |
| 1 1 3 1 | 25 24 1 4 | 196 189 | (-) 42684 | -0.044539 |
| 1 1 3 1 | 26 24 1 4 | 197 189 | (-) 42685 | 0.028786 |
| 1 1 3 1 | 28 24 1 4 | 199 189 | (-) 42687 | 0.027964 |
| 1 1 3 1 | 29 24 1 4 | 200 189 | (-) 42688 | -0.025785 |
| 1 1 3 1 | 31 24 1 4 | 202 189 | (-) 42690 | 0.025718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.198457
Printed all double excitations greater than 0.024792
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= 0.350878
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.200002 5.442333
2 0.351052 9.552619
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= 0.351052
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.200002 5.442331
2 0.351052 9.552618
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 -123.768437707268035
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3551 %
Double Excitation Contribution (+/-): 0.0661 % / 0.5788 %
||T1||/||T2|| : 12.4120
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 | | 0.810919 |
| 3 1 | 2 5 | 126 | | -0.560704 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.028589 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.025534 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.018743 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.020972 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | 0.016724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.199354
Printed all double excitations greater than 0.016061
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8498 %
Double Excitation Contribution (+/-): 0.0981 % / 1.0521 %
||T1||/||T2|| : 9.2704
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 | | 0.561697 |
| 3 1 | 2 5 | 126 | | 0.790027 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.044304 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.029455 |
| 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.028122 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.022110 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.027218 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.021699 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | 0.021764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.198846
Printed all double excitations greater than 0.021450
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.200002
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.200110 5.445265
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.200110
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.200110 5.445263
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 -123.919380211078490
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3583 %
Double Excitation Contribution (+/-): 0.0658 % / 0.5758 %
||T1||/||T2|| : 12.4436
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 | | 0.810925 |
| 3 1 | 2 5 | 126 | | -0.560752 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.028452 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.025478 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.018703 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.020912 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | 0.016717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.199357
Printed all double excitations greater than 0.016021
*******************************************************************************
--------------------------
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= 0.700746
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4574421805 12.4476349271
2 0.5754002290 15.6574367057
3 0.6614144030 17.9980014432
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.662047785947863
@@ 4 2 -123.544089737438753
@@ 4 3 -123.458075563390310
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4476 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.6421 %
Double Excitation Contribution : 24.3579 %
||T1||/||T2|| : 1.7622
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 | | 0.863918 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.249617 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.229660 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.229660 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.185196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.173945
Printed all double excitations greater than 0.098707
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6574 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.2498 %
Double Excitation Contribution : 78.7502 %
||T1||/||T2|| : 0.5195
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 | | 0.096100 |
| 3 2 | 1 1 | 81 | | 0.096100 |
| 4 1 | 1 5 | 65 | | 0.428692 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.523383 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.434806 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.434806 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | 0.222769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9507
Printed all single excitations greater than 0.092195
Printed all double excitations greater than 0.177483
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.2992 %
Double Excitation Contribution : 96.7008 %
||T1||/||T2|| : 0.1847
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 | | -0.126841 |
| 3 2 | 1 1 | 81 | | 0.126841 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.644210 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.644210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9285
Printed all single excitations greater than 0.036327
Printed all double excitations greater than 0.196673
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= 0.661414
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.457565 12.450983
2 0.575804 15.668412
3 0.661870 18.010390
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= 0.661870
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.457564 12.450946
2 0.575799 15.668289
3 0.661865 18.010250
Converged root to diff. 0.000005 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -123.457625438422596
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.7680 %
Double Excitation Contribution : 24.2320 %
||T1||/||T2|| : 1.7683
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 | | 0.864656 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.248660 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.228997 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.228997 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.184867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.174090
Printed all double excitations greater than 0.098452
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.1657 %
Double Excitation Contribution : 78.8343 %
||T1||/||T2|| : 0.5182
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 | | 0.096311 |
| 3 2 | 1 1 | 81 | | 0.096311 |
| 4 1 | 1 5 | 65 | | 0.427550 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.523260 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.435270 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.435270 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | 0.223325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.092012
Printed all double excitations greater than 0.177577
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0102 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.3272 %
Double Excitation Contribution : 96.6728 %
||T1||/||T2|| : 0.1855
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 | | -0.127376 |
| 3 2 | 1 1 | 81 | | 0.127376 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.644074 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.644074 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9285
Printed all single excitations greater than 0.036481
Printed all double excitations greater than 0.196645
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= 0.575799
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.457820 12.457922
2 0.576644 15.691274
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= 0.576644
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.457818 12.457858
2 0.576636 15.691057
Converged root to diff. 0.000008 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -123.542854220950531
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4579 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.0299 %
Double Excitation Contribution : 23.9701 %
||T1||/||T2|| : 1.7810
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 | | 0.866188 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.246686 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.227608 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.227608 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.184160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.174390
Printed all double excitations greater than 0.097919
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.9944 %
Double Excitation Contribution : 79.0056 %
||T1||/||T2|| : 0.5155
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 | | 0.096775 |
| 3 2 | 1 1 | 81 | | 0.096775 |
| 4 1 | 1 5 | 65 | | 0.425178 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.522994 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.436177 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.436177 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | 0.224629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.091639
Printed all double excitations greater than 0.177770
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.457818
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.458147 12.466802
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.458147
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.458146 12.466779
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -123.661344254848899
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.3635 %
Double Excitation Contribution : 23.6365 %
||T1||/||T2|| : 1.7974
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 | | 0.868136 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.244171 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.225810 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.225810 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.183257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.174772
Printed all double excitations greater than 0.097235
*******************************************************************************
--------------------------
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= 0.702903
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4638890592 12.6230634194
2 0.5325017294 14.4901091500
3 0.6670407243 18.1511014313
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.655600907281652
@@ 4 2 -123.586988237077620
@@ 4 3 -123.452449242182325
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8180 %
Double Excitation Contribution (+/-): 0.0851 % / 1.0969 %
||T1||/||T2|| : 9.1435
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 | | 0.987585 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.022160 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.022160 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.044160 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.037683 |
| 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | 0.032244 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.029235 |
| 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | 0.026745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.198814
Printed all double excitations greater than 0.021744
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.1334 %
Double Excitation Contribution (+/-): 0.3998 % / 92.4668 %
||T1||/||T2|| : 0.2772
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 | | -0.155221 |
| 2 3 | 2 1 | 113 | | 0.100525 |
| 3 2 | 1 1 | 81 | | 0.155221 |
| 3 2 | 2 1 | 82 | | -0.100525 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.547937 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.479508 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.479508 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | -0.321213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.053417
Printed all double excitations greater than 0.192735
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.2067 %
Double Excitation Contribution (+/-): 0.3475 % / 78.4458 %
||T1||/||T2|| : 0.5188
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 | | 0.299716 |
| 3 2 | 1 1 | 81 | | 0.299716 |
| 4 1 | 1 5 | 65 | | 0.105807 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.578521 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.578521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9275
Printed all single excitations greater than 0.092102
Printed all double excitations greater than 0.177531
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= 0.667041
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.463919 12.623876
2 0.532946 14.502207
3 0.667443 18.162054
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= 0.667443
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.463919 12.623873
2 0.532942 14.502081
3 0.667440 18.161958
Converged root to diff. 0.000004 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -123.452050278201796
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8199 %
Double Excitation Contribution (+/-): 0.0849 % / 1.0952 %
||T1||/||T2|| : 9.1508
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 | | 0.987593 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.022120 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.022120 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.044114 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.037662 |
| 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | 0.032231 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.029218 |
| 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | 0.026744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.198816
Printed all double excitations greater than 0.021727
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.1556 %
Double Excitation Contribution (+/-): 0.3987 % / 92.4457 %
||T1||/||T2|| : 0.2776
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 | | -0.155445 |
| 2 3 | 2 1 | 113 | | 0.100718 |
| 3 2 | 1 1 | 81 | | 0.155445 |
| 3 2 | 2 1 | 82 | | -0.100718 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.547492 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.479601 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.479601 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | -0.321453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.053500
Printed all double excitations greater than 0.192712
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.3940 %
Double Excitation Contribution (+/-): 0.3469 % / 78.2590 %
||T1||/||T2|| : 0.5217
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 | | 0.301096 |
| 3 2 | 1 1 | 81 | | 0.301096 |
| 4 1 | 1 5 | 65 | | 0.105460 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.577784 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.577784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9274
Printed all single excitations greater than 0.092507
Printed all double excitations greater than 0.177320
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= 0.532942
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.464029 12.626879
2 0.534511 14.544795
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= 0.534511
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.464029 12.626868
2 0.534495 14.544350
Converged root to diff. 0.000016 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -123.584994914815766
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8271 %
Double Excitation Contribution (+/-): 0.0843 % / 1.0886 %
||T1||/||T2|| : 9.1792
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 | | 0.987629 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.022030 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.022030 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.043899 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.037578 |
| 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | 0.032164 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.029133 |
| 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | 0.026731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.198824
Printed all double excitations greater than 0.021660
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.2436 %
Double Excitation Contribution (+/-): 0.3954 % / 92.3610 %
||T1||/||T2|| : 0.2795
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 | | -0.156328 |
| 2 3 | 2 1 | 113 | | 0.101478 |
| 3 2 | 1 1 | 81 | | 0.156328 |
| 3 2 | 2 1 | 82 | | -0.101478 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.546041 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.479806 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.479806 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | -0.322288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.053828
Printed all double excitations greater than 0.192620
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.464029
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.464082 12.628311
Converged root to diff. -0.000053 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -123.655408044077632
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8300 %
Double Excitation Contribution (+/-): 0.0841 % / 1.0860 %
||T1||/||T2|| : 9.1906
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 | | 0.987643 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.021986 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.021986 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.043825 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.037548 |
| 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | 0.032139 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.029103 |
| 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | 0.026726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.198827
Printed all double excitations greater than 0.021634
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -123.6856254783
Total MP2 energy: -124.0971253309
Total CC2 energy: -124.0993846017
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2835894 | 7.71686 | 62240.680 | 97.30 |
| ^1A1 | 2 | 0.3417689 | 9.30001 | 75009.605 | 97.63 |
| ^1A1 | 3 | 0.4878161 | 13.27415 | 107063.255 | 97.28 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2585872 | 7.03652 | 56753.340 | 99.48 |
| ^3A1 | 2 | 0.3072632 | 8.36106 | 67436.471 | 99.57 |
| ^3A1 | 3 | 0.4510552 | 12.27384 | 98995.183 | 99.41 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2715830 | 7.39015 | 59605.570 | 96.70 |
| ^1B1 | 2 | 0.4044423 | 11.00544 | 88764.827 | 97.52 |
| ^1B1 | 3 | 0.5506202 | 14.98314 | 120847.168 | 96.32 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1983405 | 5.39712 | 43530.698 | 99.67 |
| ^3B1 | 2 | 0.3525284 | 9.59279 | 77371.035 | 99.43 |
| ^3B1 | 3 | 0.5471454 | 14.88858 | 120084.537 | 99.41 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2715830 | 7.39015 | 59605.570 | 96.70 |
| ^1B2 | 2 | 0.4044423 | 11.00544 | 88764.827 | 97.52 |
| ^1B2 | 3 | 0.5506202 | 14.98314 | 120847.168 | 96.32 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1983405 | 5.39712 | 43530.698 | 99.67 |
| ^3B2 | 2 | 0.3525284 | 9.59279 | 77371.035 | 99.43 |
| ^3B2 | 3 | 0.5471454 | 14.88858 | 120084.537 | 99.41 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4798973 | 13.05867 | 105325.279 | 96.06 |
| ^1A2 | 2 | 0.7391234 | 20.11257 | 162218.825 | 95.88 |
| ^1A2 | 3 | 0.7396897 | 20.12798 | 162343.114 | 95.15 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4670248 | 12.70839 | 102500.099 | 99.53 |
| ^3A2 | 2 | 0.7239226 | 19.69894 | 158882.648 | 98.69 |
| ^3A2 | 3 | 0.7379248 | 20.07995 | 161955.766 | 98.40 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -123.8157951942
2 ^1A1 -123.7576156932
3 ^1A1 -123.6115685161
1 ^3A1 -123.8407973539
2 ^3A1 -123.7921214310
3 ^3A1 -123.6483293567
1 ^1B1 -123.8278016383
2 ^1B1 -123.6949422890
3 ^1B1 -123.5487643869
1 ^3B1 -123.9010441468
2 ^3B1 -123.7468562222
3 ^3B1 -123.5522391878
1 ^1B2 -123.8278016383
2 ^1B2 -123.6949422890
3 ^1B2 -123.5487643869
1 ^3B2 -123.9010441468
2 ^3B2 -123.7468562222
3 ^3B2 -123.5522391878
1 ^1A2 -123.6194873170
2 ^1A2 -123.3602612449
3 ^1A2 -123.3596949438
1 ^3A2 -123.6323597819
2 ^3A2 -123.3754619862
3 ^3A2 -123.3614598276
Total SCF energy: -123.6856254783
Total RSTAR energy: -124.0993846017
Total CCSD energy: -124.1090107730
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2830915 | 7.70331 | 62131.404 | 95.77 |
| ^1A1 | 2 | 0.3392531 | 9.23155 | 74457.439 | 95.62 |
| ^1A1 | 3 | 0.4858147 | 13.21969 | 106623.992 | 95.05 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2599069 | 7.07243 | 57042.972 | 99.19 |
| ^3A1 | 2 | 0.3084121 | 8.39232 | 67688.634 | 99.26 |
| ^3A1 | 3 | 0.4512470 | 12.27906 | 99037.267 | 99.04 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2696332 | 7.33709 | 59177.652 | 94.65 |
| ^1B1 | 2 | 0.4040481 | 10.99471 | 88678.296 | 95.82 |
| ^1B1 | 3 | 0.5438130 | 14.79790 | 119353.149 | 90.56 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2000400 | 5.44336 | 43903.698 | 99.44 |
| ^3B1 | 2 | 0.3520790 | 9.58056 | 77272.416 | 99.00 |
| ^3B1 | 3 | 0.5449716 | 14.82943 | 119607.444 | 98.80 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2696332 | 7.33709 | 59177.652 | 94.65 |
| ^1B2 | 2 | 0.4040481 | 10.99471 | 88678.296 | 95.82 |
| ^1B2 | 3 | 0.5438130 | 14.79790 | 119353.149 | 90.56 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2000400 | 5.44336 | 43903.698 | 99.44 |
| ^3B2 | 2 | 0.3520790 | 9.58056 | 77272.416 | 99.00 |
| ^3B2 | 3 | 0.5449716 | 14.82943 | 119607.444 | 98.80 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4655459 | 12.66815 | 102175.507 | 84.50 |
| ^1A2 | 2 | 0.6130807 | 16.68278 | 134555.670 | 15.90 |
| ^1A2 | 3 | 0.7007458 | 19.06826 | 153795.916 | 10.46 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4651699 | 12.65792 | 102092.985 | 98.99 |
| ^3A2 | 2 | 0.5773639 | 15.71087 | 126716.718 | 11.50 |
| ^3A2 | 3 | 0.7029029 | 19.12696 | 154269.344 | 60.70 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -123.8259192627
2 ^1A1 -123.7697577138
3 ^1A1 -123.6231961169
1 ^3A1 -123.8491038682
2 ^3A1 -123.8005986609
3 ^3A1 -123.6577637793
1 ^1B1 -123.8393775492
2 ^1B1 -123.7049627222
3 ^1B1 -123.5651978090
1 ^3B1 -123.9089708026
2 ^3B1 -123.7569317369
3 ^3B1 -123.5640391544
1 ^1B2 -123.8393775492
2 ^1B2 -123.7049627222
3 ^1B2 -123.5651978090
1 ^3B2 -123.9089708026
2 ^3B2 -123.7569317369
3 ^3B2 -123.5640391544
1 ^1A2 -123.6434649044
2 ^1A2 -123.4959300261
3 ^1A2 -123.4082650145
1 ^3A2 -123.6438409002
2 ^3A2 -123.5316469165
3 ^3A2 -123.4061079160
Total SCF energy: -123.6856254783
Total RSTAR energy: -124.1090107730
Total CC3 energy: -124.1194899664
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2806492 | 7.63685 | 61595.378 | 95.07 |
| ^1A1 | 2 | 0.3376605 | 9.18821 | 74107.920 | 95.15 |
| ^1A1 | 3 | 0.4829727 | 13.14236 | 106000.264 | 93.61 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2582019 | 7.02603 | 56668.760 | 99.06 |
| ^3A1 | 2 | 0.3080118 | 8.38143 | 67600.779 | 99.16 |
| ^3A1 | 3 | 0.4495839 | 12.23380 | 98672.249 | 98.86 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2679175 | 7.29040 | 58801.085 | 93.96 |
| ^1B1 | 2 | 0.4026125 | 10.95564 | 88363.229 | 95.16 |
| ^1B1 | 3 | 0.5395031 | 14.68063 | 118407.251 | 86.60 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2001098 | 5.44526 | 43919.014 | 99.36 |
| ^3B1 | 2 | 0.3510523 | 9.55262 | 77047.064 | 98.85 |
| ^3B1 | 3 | 0.5431796 | 14.78067 | 119214.139 | 98.46 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2679175 | 7.29040 | 58801.085 | 93.96 |
| ^1B2 | 2 | 0.4026125 | 10.95564 | 88363.229 | 95.16 |
| ^1B2 | 3 | 0.5395031 | 14.68063 | 118407.251 | 86.60 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2001098 | 5.44526 | 43919.014 | 99.36 |
| ^3B2 | 2 | 0.3510523 | 9.55262 | 77047.064 | 98.85 |
| ^3B2 | 3 | 0.5431796 | 14.78067 | 119214.139 | 98.46 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4581457 | 12.46678 | 100551.360 | 76.36 |
| ^1A2 | 2 | 0.5766357 | 15.69106 | 126556.917 | 20.99 |
| ^1A2 | 3 | 0.6618645 | 18.01025 | 145262.472 | 3.33 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4640819 | 12.62831 | 101854.208 | 98.83 |
| ^3A2 | 2 | 0.5344951 | 14.54435 | 117308.103 | 7.24 |
| ^3A2 | 3 | 0.6674397 | 18.16196 | 146486.078 | 21.39 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -123.8388407708
2 ^1A1 -123.7818294352
3 ^1A1 -123.6365172232
1 ^3A1 -123.8612880932
2 ^3A1 -123.8114781500
3 ^3A1 -123.6699061140
1 ^1B1 -123.8515725071
2 ^1B1 -123.7168774661
3 ^1B1 -123.5799868307
1 ^3B1 -123.9193802111
2 ^3B1 -123.7684377073
3 ^3B1 -123.5763103778
1 ^1B2 -123.8515725071
2 ^1B2 -123.7168774661
3 ^1B2 -123.5799868307
1 ^3B2 -123.9193802111
2 ^3B2 -123.7684377073
3 ^3B2 -123.5763103778
1 ^1A2 -123.6613442548
2 ^1A2 -123.5428542210
3 ^1A2 -123.4576254384
1 ^3A2 -123.6554080441
2 ^3A2 -123.5849949148
3 ^3A2 -123.4520502782
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 62924.543 15930.799
Date and time (Linux) : Wed Jan 22 14:06:27 2020
Host name : nazare013.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 17 hours 28 minutes 52 seconds
Total wall time used in DALTON: 4 hours 25 minutes 33 seconds
Date and time (Linux) : Wed Jan 22 14:06:27 2020
Host name : nazare013.cluster
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