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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 09:57:02 2020
Host name : nazare070.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 3.400
*******************************************************************
*********** 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 1.24740073 Isotope 1
5 : 0.00000000 0.00000000 -2.15259927 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 -2.1525992655
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.2474007345
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 B z 3
2 F z 6
Symmetry B1 ( 2)
3 B x 1
4 F x 4
Symmetry B2 ( 3)
5 B y 2
6 F y 5
Interatomic separations (in Angstrom):
--------------------------------------
B F
------ ------
B : 0.000000
F : 1.799203 0.000000
Max interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr)
between atoms 2 and 1, "F " and "B ".
Min YX interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F B 1.799203
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 22.563386 0.000000 1.000000 0.000000
IC 22.563386 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 22398.19 MHz ( 0.747123 cm-1)
@ Nuclear repulsion energy : 13.235294117647 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 0.46361028 1.17837973 3.93065167
Time used in DERHAM is 0.12 seconds
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 11673131 ( 24.0% )
HERMIT - Megabytes written: 133.668
Time used in TWOINT is 4.29 seconds
Total CPU time used in HERMIT: 4.60 seconds
Total wall time used in HERMIT: 1.17 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-26.383153 -7.696031 -1.631008 -0.787356 -0.441222
-0.246330
Huckel EWMO eigenvalues for symmetry : 2
-0.741550 -0.298350
Huckel EWMO eigenvalues for symmetry : 3
-0.741550 -0.298350
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 09:57:04 2020
Host name : nazare070.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 1.16 seconds
WALL time used in FORMSUP is 0.58 seconds
@ 1 -123.947664125 1.69D+00 -1.24D+02 5 1 1 0
Virial theorem: -V/T = 1.986851
@ MULPOP B 0.73; F -0.73;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -124.026972335 8.61D-01 -7.93D-02 5 1 1 0
Virial theorem: -V/T = 2.014924
@ MULPOP B 0.47; F -0.47;
2 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 3 -124.052381820 1.18D-01 -2.54D-02 5 1 1 0
Virial theorem: -V/T = 2.002601
@ MULPOP B 0.53; F -0.53;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -124.054449654 5.08D-02 -2.07D-03 5 1 1 0
Virial theorem: -V/T = 2.003049
@ MULPOP B 0.52; F -0.52;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -124.055067201 2.29D-02 -6.18D-04 5 1 1 0
Virial theorem: -V/T = 2.003260
@ MULPOP B 0.52; F -0.52;
5 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 6 -124.055222069 5.34D-03 -1.55D-04 5 1 1 0
Virial theorem: -V/T = 2.003217
@ MULPOP B 0.51; F -0.51;
-----------------------------------------------------------------------------
@ 7 -124.055229522 9.39D-04 -7.45D-06 5 1 1 0
Virial theorem: -V/T = 2.003214
@ MULPOP B 0.51; F -0.51;
-----------------------------------------------------------------------------
@ 8 -124.055229652 2.82D-04 -1.30D-07 5 1 1 0
Virial theorem: -V/T = 2.003221
@ MULPOP B 0.51; F -0.51;
-----------------------------------------------------------------------------
@ 9 -124.055229656 2.03D-05 -4.12D-09 5 1 1 0
Virial theorem: -V/T = 2.003218
@ MULPOP B 0.51; F -0.51;
-----------------------------------------------------------------------------
@ 10 -124.055229656 4.10D-06 -4.79D-11 5 1 1 0
Virial theorem: -V/T = 2.003218
@ MULPOP B 0.51; F -0.51;
-----------------------------------------------------------------------------
@ 11 -124.055229656 9.67D-07 -2.50D-12 5 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -124.055229656101 9.67D-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 -26.24112243 -7.82136284 -1.48547918 -0.65789450 -0.46810412
0.10271415 0.11747825 0.25465910 0.35614568 0.41308840
0.48325317 0.64680284 0.70166505 1.03101070 1.05231234
1.11758763 1.16677274 1.20125261 1.53497649 1.69314850
1.76393595 2.13291892 2.30338847 2.36410765 2.43599606
2 B1 -0.58045016 0.01909177 0.19325945 0.41056646 0.63578005
0.74479425 1.06294462 1.18100131 1.31581596 1.48573305
2.15482264 2.29560502 2.43185504 3.34770586 3.59299006
3.86976098 3.98404080 4.05101406 4.61087631 4.86755414
5.22441678
3 B2 -0.58045016 0.01909177 0.19325945 0.41056646 0.63578005
0.74479425 1.06294462 1.18100131 1.31581596 1.48573305
2.15482264 2.29560502 2.43185504 3.34770586 3.59299006
3.86976098 3.98404080 4.05101406 4.61087631 4.86755414
5.22441678
4 A2 0.35614568 1.05231234 1.16677274 1.76393595 2.36410765
3.33689893 3.35729068 3.90277045 4.76876008 4.98164593
5.45788268 12.03912785 12.03975250 15.05957253 15.35325955
31.46994788
E(LUMO) : 0.01909177 au (symmetry 2)
- E(HOMO) : -0.46810412 au (symmetry 1)
------------------------------------------
gap : 0.48719589 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 2.452 0.900
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -124.055229656101
@ Nuclear repulsion: 13.235294117647
@ Electronic energy: -137.290523773748
@ Final gradient norm: 0.000000966540
Date and time (Linux) : Wed Jan 22 09:57:04 2020
Host name : nazare070.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 22Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :s -0.0000 0.9980 -0.0031 -0.0002 -0.0054 0.0751 -0.1353
2 B :s -0.0001 -0.0117 0.0676 -0.6570 -0.7967 0.7000 -0.7720
3 B :s -0.0000 -0.0103 -0.0055 -0.0705 0.0178 2.1655 -4.1374
4 B :s 0.0000 0.0220 -0.0030 0.1140 -0.0621 -2.5781 4.7209
5 B :s 0.0001 0.0032 -0.0030 0.1594 -0.0466 -3.6206 7.4829
6 B :pz 0.0001 0.0307 0.0585 -0.1364 0.4278 0.4016 0.3967
7 B :pz -0.0001 -0.0170 0.0010 -0.0149 -0.0121 0.4286 0.1685
8 B :pz 0.0001 -0.0199 -0.0219 0.0701 -0.0099 -2.0299 -0.8619
9 B :pz -0.0000 -0.0075 -0.0087 0.0461 -0.0709 1.1442 0.3736
10 B :dxx -0.0000 0.0012 -0.0004 0.0032 -0.0024 -0.0883 0.1803
11 B :dyy -0.0000 0.0012 -0.0004 0.0032 -0.0024 -0.0883 0.1803
12 B :dzz 0.0000 0.0012 0.0026 0.0001 0.0018 -0.1042 0.1642
13 B :dxx 0.0000 -0.0037 -0.0040 -0.0115 0.0035 0.7197 -1.4175
14 B :dyy 0.0000 -0.0037 -0.0040 -0.0115 0.0035 0.7197 -1.4175
15 B :dzz -0.0001 -0.0042 0.0003 -0.0379 0.0324 0.7769 -1.3390
16 B :dxx -0.0000 -0.0005 -0.0036 -0.0141 0.0073 0.7420 -1.3960
17 B :dyy -0.0000 -0.0005 -0.0036 -0.0141 0.0073 0.7420 -1.3960
18 B :dzz 0.0000 -0.0005 0.0020 -0.0099 0.0173 0.6669 -1.5769
19 B :fxxz 0.0000 0.0009 -0.0001 0.0002 -0.0002 0.0112 0.0034
20 B :fyyz 0.0000 0.0009 -0.0001 0.0002 -0.0002 0.0112 0.0034
22 B :fxxz -0.0000 0.0009 0.0005 -0.0035 -0.0023 0.2067 0.0886
23 B :fyyz -0.0000 0.0009 0.0005 -0.0035 -0.0023 0.2067 0.0886
24 B :fzzz -0.0000 0.0009 0.0026 -0.0065 -0.0001 0.2018 0.0687
25 B :g500 -0.0000 0.0002 0.0001 0.0004 -0.0003 -0.0289 0.0596
26 B :g500 -0.0000 0.0004 0.0002 0.0009 -0.0005 -0.0578 0.1192
27 B :g500 0.0000 0.0005 0.0003 0.0019 -0.0012 -0.0635 0.1124
28 B :g500 -0.0000 0.0002 0.0001 0.0004 -0.0003 -0.0289 0.0596
29 B :g500 0.0000 0.0005 0.0003 0.0019 -0.0012 -0.0635 0.1124
30 B :g500 0.0000 0.0003 0.0006 0.0011 -0.0007 -0.0348 0.0521
31 F :s 1.0017 0.0000 -0.0077 0.0005 -0.0003 -0.0078 -0.0084
32 F :s 0.0065 0.0003 0.9415 0.1437 0.0235 -0.1600 -0.1618
33 F :s -0.0001 0.0002 0.0073 0.0029 -0.0001 0.0691 0.0684
34 F :s -0.0023 -0.0005 -0.0099 0.0001 -0.0003 0.0250 -0.0526
35 F :s -0.0028 0.0003 0.0040 0.0457 0.0074 -0.4981 -0.2138
36 F :pz -0.0036 -0.0005 -0.0247 0.6963 -0.5064 0.2406 0.0927
37 F :pz 0.0019 0.0004 0.0057 -0.0072 0.0026 -0.0030 -0.0468
38 F :pz 0.0019 -0.0012 -0.0257 -0.0055 0.0101 0.0247 0.2092
39 F :pz 0.0009 -0.0001 0.0045 0.0191 -0.0432 0.0469 -0.1904
46 F :dxx 0.0002 -0.0000 0.0043 0.0017 -0.0013 0.0573 0.0411
47 F :dyy 0.0002 -0.0000 0.0043 0.0017 -0.0013 0.0573 0.0411
48 F :dzz 0.0002 0.0003 0.0082 -0.0114 0.0056 0.0501 0.0454
52 F :fxxz -0.0001 0.0002 0.0024 0.0004 -0.0013 -0.0010 -0.0201
53 F :fyyz -0.0001 0.0002 0.0024 0.0004 -0.0013 -0.0010 -0.0201
54 F :fzzz -0.0001 0.0001 0.0016 0.0025 -0.0024 -0.0014 -0.0211
Orbital 8 9 10 11 12 13 14
1 B :s 0.0142 0.0000 0.1557 -0.2974 -0.0142 -0.0237 0.1891
2 B :s 0.3250 0.0000 0.3581 -0.8353 -0.0521 -0.2607 1.0679
3 B :s 0.4086 0.0000 5.5693 -9.8640 -0.8144 -1.2542 6.2049
4 B :s 0.0672 -0.0000 -9.5141 14.8215 1.0438 4.0354 -13.4642
5 B :s -1.5885 -0.0000 -4.7078 9.8641 0.8364 -1.8610 -1.7191
6 B :pz 0.7520 -0.0000 -0.2485 -0.3605 1.1346 -0.5463 0.1537
7 B :pz -0.9435 -0.0000 0.3716 0.1931 2.9114 -0.9271 1.4746
8 B :pz 4.6110 0.0000 -2.0977 -1.2354 -12.7001 4.9755 -8.2025
9 B :pz -1.9032 -0.0000 -0.1007 -0.1157 1.0120 -1.0103 -0.1594
10 B :dxx -0.0087 -0.1291 -0.1820 0.4448 0.0665 0.1089 -0.2633
11 B :dyy -0.0087 0.1291 -0.1820 0.4448 0.0665 0.1089 -0.2633
12 B :dzz -0.0210 -0.0000 -0.3219 0.3586 -0.0828 -0.1130 -0.2301
13 B :dxx 0.1030 0.7355 1.5849 -3.4803 -0.5084 -0.7932 2.1106
14 B :dyy 0.1030 -0.7355 1.5849 -3.4803 -0.5084 -0.7932 2.1106
15 B :dzz 0.1466 0.0000 2.3947 -2.9727 0.4398 0.5118 1.9272
16 B :dxx 0.2840 -0.6599 1.7610 -2.6384 -0.1000 0.3631 0.8595
17 B :dyy 0.2840 0.6599 1.7610 -2.6384 -0.1000 0.3631 0.8595
18 B :dzz 0.1934 0.0000 0.2309 -3.6675 -0.9595 0.0134 -0.8211
19 B :fxxz -0.0211 -0.0004 -0.0009 -0.0028 0.0579 -0.0140 0.0207
20 B :fyyz -0.0211 0.0004 -0.0009 -0.0028 0.0579 -0.0140 0.0207
21 B :fzzz -0.0240 -0.0000 0.0129 0.0087 0.0580 -0.0289 0.0355
22 B :fxxz -0.4367 -0.0007 0.1897 0.0933 1.2966 -0.4590 0.6194
23 B :fyyz -0.4367 0.0007 0.1897 0.0933 1.2966 -0.4590 0.6194
24 B :fzzz -0.4464 -0.0000 0.0735 0.0167 1.3268 -0.2994 0.4892
25 B :g500 -0.0025 -0.0618 -0.0528 0.1496 0.0295 0.0465 -0.0867
26 B :g500 -0.0050 -0.0000 -0.1057 0.2992 0.0590 0.0931 -0.1734
27 B :g500 -0.0090 -0.0614 -0.1715 0.2570 -0.0178 -0.0128 -0.1663
28 B :g500 -0.0025 0.0618 -0.0528 0.1496 0.0295 0.0465 -0.0867
29 B :g500 -0.0090 0.0614 -0.1715 0.2570 -0.0178 -0.0128 -0.1663
30 B :g500 -0.0078 -0.0000 -0.1247 0.1053 -0.0416 -0.0501 -0.0777
31 F :s 0.0130 0.0000 0.0052 0.0081 0.0123 0.0543 0.1309
32 F :s -0.0264 0.0000 0.1932 0.1685 0.0949 0.0543 0.1687
33 F :s -0.1282 0.0000 -0.0651 -0.1018 -0.1443 -0.5480 -1.6454
34 F :s -0.0024 -0.0000 -0.4547 -0.4297 -0.2258 0.2750 -1.9259
35 F :s 0.4532 -0.0000 2.5970 2.5415 2.0976 1.0025 13.4263
36 F :pz 0.3698 -0.0000 -0.0249 -0.0281 -0.0412 -0.4041 0.0978
37 F :pz 0.0688 0.0000 -0.0803 -0.1271 0.0213 0.5290 -0.3826
38 F :pz -0.3213 -0.0000 0.5023 0.5962 -0.1037 -2.5212 1.7184
39 F :pz 0.3895 0.0000 -1.2001 -1.0248 -0.2129 2.3531 -3.4481
40 F :dxx -0.0051 -0.0004 -0.0000 -0.0020 -0.0054 -0.0210 -0.0481
41 F :dyy -0.0051 0.0004 -0.0000 -0.0020 -0.0054 -0.0210 -0.0481
42 F :dzz -0.0041 -0.0000 -0.0037 -0.0030 -0.0019 -0.0175 -0.0542
43 F :dxx -0.0102 -0.0009 -0.0071 -0.0102 -0.0109 -0.0352 -0.1207
44 F :dyy -0.0102 0.0009 -0.0071 -0.0102 -0.0109 -0.0352 -0.1207
45 F :dzz -0.0063 -0.0000 -0.0010 -0.0030 -0.0098 -0.0436 -0.1172
46 F :dxx -0.0946 -0.0017 -0.1539 -0.1689 -0.1309 -0.2865 -1.5172
47 F :dyy -0.0946 0.0017 -0.1539 -0.1689 -0.1309 -0.2865 -1.5172
48 F :dzz -0.0723 0.0000 -0.0832 -0.1117 -0.1832 -0.4300 -1.4294
49 F :fxxz 0.0016 0.0000 -0.0046 -0.0033 0.0016 0.0135 -0.0065
50 F :fyyz 0.0016 -0.0000 -0.0046 -0.0033 0.0016 0.0135 -0.0065
51 F :fzzz 0.0014 0.0000 -0.0031 -0.0023 0.0019 0.0121 -0.0045
52 F :fxxz 0.0317 0.0006 -0.0461 -0.0553 0.0225 0.2551 -0.1559
53 F :fyyz 0.0317 -0.0006 -0.0461 -0.0553 0.0225 0.2551 -0.1559
54 F :fzzz 0.0328 0.0000 -0.0534 -0.0620 0.0169 0.2644 -0.1687
55 F :g500 -0.0015 -0.0001 0.0006 -0.0004 -0.0021 -0.0079 -0.0160
56 F :g500 -0.0031 0.0000 0.0012 -0.0009 -0.0041 -0.0159 -0.0321
57 F :g500 -0.0029 -0.0003 -0.0033 -0.0022 -0.0036 -0.0118 -0.0372
58 F :g500 -0.0015 0.0001 0.0006 -0.0004 -0.0021 -0.0079 -0.0160
59 F :g500 -0.0029 0.0003 -0.0033 -0.0022 -0.0036 -0.0118 -0.0372
60 F :g500 -0.0017 -0.0000 -0.0026 -0.0020 0.0001 -0.0038 -0.0202
Orbital 15
10 B :dxx -0.3510
11 B :dyy 0.3510
13 B :dxx 2.4622
14 B :dyy -2.4622
16 B :dxx -0.5852
17 B :dyy 0.5852
22 B :fxxz 0.0304
23 B :fyyz -0.0304
25 B :g500 -0.1859
27 B :g500 -0.1872
28 B :g500 0.1859
29 B :g500 0.1872
46 F :dxx 0.0151
47 F :dyy -0.0151
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :px -0.0979 -0.7545 0.5538 -0.1327 1.3733 -0.0778 -0.0493
2 B :px -0.0034 -0.1119 -0.9023 -0.1289 2.4842 -0.0241 0.0141
3 B :px 0.0325 0.6058 4.4202 0.6255 -10.9717 0.0677 -0.0010
4 B :px -0.0039 -0.5077 -1.9453 -0.1886 1.1076 -0.4148 -0.0772
5 B :dxz -0.0036 0.0092 0.0063 -0.2794 -0.0245 0.0240 -0.6732
6 B :dxz -0.0072 -0.0565 -0.0234 1.5985 0.1685 -0.2326 4.7410
7 B :dxz -0.0228 0.0453 0.0015 -1.4763 -0.2032 -0.6268 -1.2963
8 B :fxxx -0.0002 -0.0044 -0.0228 -0.0035 0.0552 -0.0025 0.0013
9 B :fxyy -0.0002 -0.0044 -0.0228 -0.0035 0.0552 -0.0025 0.0013
10 B :fxzz -0.0018 -0.0033 -0.0230 -0.0043 0.0518 0.0042 -0.0080
11 B :fxxx -0.0021 -0.0632 -0.4298 -0.0674 1.1403 -0.0079 -0.0262
12 B :fxyy -0.0021 -0.0632 -0.4298 -0.0674 1.1403 -0.0079 -0.0262
13 B :fxzz -0.0100 -0.0581 -0.4349 -0.0615 1.1519 -0.0668 0.0868
14 B :g500 0.0000 0.0047 0.0023 -0.1334 -0.0132 0.0186 -0.3548
15 B :g500 0.0000 0.0047 0.0023 -0.1334 -0.0132 0.0186 -0.3548
16 B :g500 -0.0016 0.0051 0.0025 -0.1329 -0.0131 0.0179 -0.3584
17 F :px -0.9412 0.1916 -0.0135 0.2289 0.0252 -0.4343 -0.2300
18 F :px 0.0061 0.0260 0.0334 -0.0225 0.0427 0.8628 0.1193
19 F :px 0.0112 -0.1274 -0.1592 0.1396 -0.1883 -3.9824 -0.4978
20 F :px -0.0483 0.1013 0.0671 0.2150 0.2453 2.3154 0.5292
22 F :dxz 0.0024 0.0010 -0.0015 0.0021 0.0008 0.0034 -0.0116
23 F :dxz 0.0126 0.0042 -0.0070 -0.0005 -0.0014 0.0061 -0.0752
24 F :fxxx -0.0006 0.0008 0.0009 -0.0014 0.0006 0.0186 0.0003
25 F :fxyy -0.0006 0.0008 0.0009 -0.0014 0.0006 0.0186 0.0003
26 F :fxzz -0.0007 0.0007 0.0006 -0.0004 0.0014 0.0173 0.0035
27 F :fxxx -0.0014 0.0136 0.0162 -0.0144 0.0198 0.4092 0.0491
28 F :fxyy -0.0014 0.0136 0.0162 -0.0144 0.0198 0.4092 0.0491
29 F :fxzz -0.0034 0.0136 0.0189 -0.0207 0.0165 0.4131 0.0347
Orbital 8 9 10 11
1 B :px -0.0000 -0.0886 1.1308 0.1135
2 B :px -0.0000 -0.0819 -2.1248 -0.0279
3 B :px 0.0000 0.2971 10.0558 0.0620
4 B :px -0.0000 0.1342 -1.2607 -0.1514
5 B :dxz 0.0000 0.2025 0.0103 0.0512
6 B :dxz 0.0000 -1.4081 -0.0198 -0.6601
7 B :dxz -0.0000 0.6692 0.0850 -0.4146
8 B :fxxx -0.0257 0.0179 -0.0729 -0.0144
9 B :fxyy 0.0770 0.0179 -0.0729 -0.0144
10 B :fxzz -0.0000 -0.0733 -0.0836 0.0578
11 B :fxxx 0.2173 -0.1860 -1.4912 0.0334
12 B :fxyy -0.6518 -0.1860 -1.4912 0.0334
13 B :fxzz -0.0000 0.6912 -1.4040 -0.5891
14 B :g500 0.0006 0.1051 0.0008 0.0117
15 B :g500 -0.0018 0.1051 0.0008 0.0117
16 B :g500 -0.0000 0.1064 0.0005 0.0676
17 F :px 0.0000 -0.0941 0.0341 0.1120
18 F :px -0.0000 -0.0175 -0.0013 0.4012
19 F :px 0.0000 0.0837 0.0089 -1.8005
20 F :px -0.0000 -0.5680 -0.1447 1.0234
22 F :dxz 0.0000 -0.0086 0.0072 -0.1311
23 F :dxz -0.0000 -0.1049 0.0510 -1.2555
27 F :fxxx 0.0009 -0.0014 -0.0007 0.1912
28 F :fxyy -0.0027 -0.0014 -0.0007 0.1912
29 F :fxzz -0.0000 -0.0269 0.0028 0.1860
30 F :g500 -0.0000 -0.0012 -0.0009 0.0260
31 F :g500 0.0001 -0.0012 -0.0009 0.0260
32 F :g500 -0.0000 0.0000 -0.0010 0.0250
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :py -0.0979 -0.7545 0.5538 -0.1327 1.3733 -0.0778 -0.0493
2 B :py -0.0034 -0.1119 -0.9023 -0.1289 2.4842 -0.0241 0.0141
3 B :py 0.0325 0.6058 4.4202 0.6255 -10.9717 0.0677 -0.0010
4 B :py -0.0039 -0.5077 -1.9453 -0.1886 1.1076 -0.4148 -0.0772
5 B :dyz -0.0036 0.0092 0.0063 -0.2794 -0.0245 0.0240 -0.6732
6 B :dyz -0.0072 -0.0565 -0.0234 1.5985 0.1685 -0.2326 4.7410
7 B :dyz -0.0228 0.0453 0.0015 -1.4763 -0.2032 -0.6268 -1.2963
8 B :fxxy -0.0002 -0.0044 -0.0228 -0.0035 0.0552 -0.0025 0.0013
9 B :fyyy -0.0002 -0.0044 -0.0228 -0.0035 0.0552 -0.0025 0.0013
10 B :fyzz -0.0018 -0.0033 -0.0230 -0.0043 0.0518 0.0042 -0.0080
11 B :fxxy -0.0021 -0.0632 -0.4298 -0.0674 1.1403 -0.0079 -0.0262
12 B :fyyy -0.0021 -0.0632 -0.4298 -0.0674 1.1403 -0.0079 -0.0262
13 B :fyzz -0.0100 -0.0581 -0.4349 -0.0615 1.1519 -0.0668 0.0868
14 B :g500 0.0000 0.0047 0.0023 -0.1334 -0.0132 0.0186 -0.3548
15 B :g500 0.0000 0.0047 0.0023 -0.1334 -0.0132 0.0186 -0.3548
16 B :g500 -0.0016 0.0051 0.0025 -0.1329 -0.0131 0.0179 -0.3584
17 F :py -0.9412 0.1916 -0.0135 0.2289 0.0252 -0.4343 -0.2300
18 F :py 0.0061 0.0260 0.0334 -0.0225 0.0427 0.8628 0.1193
19 F :py 0.0112 -0.1274 -0.1592 0.1396 -0.1883 -3.9824 -0.4978
20 F :py -0.0483 0.1013 0.0671 0.2150 0.2453 2.3154 0.5292
22 F :dyz 0.0024 0.0010 -0.0015 0.0021 0.0008 0.0034 -0.0116
23 F :dyz 0.0126 0.0042 -0.0070 -0.0005 -0.0014 0.0061 -0.0752
24 F :fxxy -0.0006 0.0008 0.0009 -0.0014 0.0006 0.0186 0.0003
25 F :fyyy -0.0006 0.0008 0.0009 -0.0014 0.0006 0.0186 0.0003
26 F :fyzz -0.0007 0.0007 0.0006 -0.0004 0.0014 0.0173 0.0035
27 F :fxxy -0.0014 0.0136 0.0162 -0.0144 0.0198 0.4092 0.0491
28 F :fyyy -0.0014 0.0136 0.0162 -0.0144 0.0198 0.4092 0.0491
29 F :fyzz -0.0034 0.0136 0.0189 -0.0207 0.0165 0.4131 0.0347
Orbital 8 9 10 11
1 B :py -0.0000 -0.0886 1.1308 0.1135
2 B :py 0.0000 -0.0819 -2.1248 -0.0279
3 B :py -0.0000 0.2971 10.0558 0.0620
4 B :py 0.0000 0.1342 -1.2607 -0.1514
5 B :dyz 0.0000 0.2025 0.0103 0.0512
6 B :dyz -0.0000 -1.4081 -0.0198 -0.6601
7 B :dyz -0.0000 0.6692 0.0850 -0.4146
8 B :fxxy 0.0770 0.0179 -0.0729 -0.0144
9 B :fyyy -0.0257 0.0179 -0.0729 -0.0144
10 B :fyzz 0.0000 -0.0733 -0.0836 0.0578
11 B :fxxy -0.6518 -0.1860 -1.4912 0.0334
12 B :fyyy 0.2173 -0.1860 -1.4912 0.0334
13 B :fyzz 0.0000 0.6912 -1.4040 -0.5891
14 B :g500 -0.0018 0.1051 0.0008 0.0117
15 B :g500 0.0006 0.1051 0.0008 0.0117
16 B :g500 -0.0000 0.1064 0.0005 0.0676
17 F :py 0.0000 -0.0941 0.0341 0.1120
18 F :py -0.0000 -0.0175 -0.0013 0.4012
19 F :py 0.0000 0.0837 0.0089 -1.8005
20 F :py 0.0000 -0.5680 -0.1447 1.0234
22 F :dyz 0.0000 -0.0086 0.0072 -0.1311
23 F :dyz -0.0000 -0.1049 0.0510 -1.2555
27 F :fxxy -0.0027 -0.0014 -0.0007 0.1912
28 F :fyyy 0.0009 -0.0014 -0.0007 0.1912
29 F :fyzz -0.0000 -0.0269 0.0028 0.1860
30 F :g500 0.0001 -0.0012 -0.0009 0.0260
31 F :g500 -0.0000 -0.0012 -0.0009 0.0260
32 F :g500 -0.0000 0.0000 -0.0010 0.0250
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :dxy -0.2582 0.7021 0.0473 -0.0328 1.6142 0.0000 0.0118
2 B :dxy 1.4711 -4.9244 -0.3370 0.1379 -7.0184 0.0000 -0.0600
3 B :dxy -1.3198 1.1704 0.0489 -0.1482 0.8568 0.0000 0.0266
4 B :fxyz -0.0008 0.0038 -0.1182 0.0320 0.0116 0.0000 0.0868
5 B :fxyz -0.0014 -0.0607 0.9963 -0.4272 -0.0187 0.0000 -0.0257
6 B :g500 -0.1236 0.3718 0.0252 -0.0205 0.7288 -0.2887 -0.0993
7 B :g500 -0.1236 0.3718 0.0252 -0.0205 0.7288 0.2887 -0.0993
8 B :g500 -0.1228 0.3744 0.0315 0.0272 0.7297 -0.0000 0.6328
10 F :dxy -0.0018 -0.0024 0.0142 0.0957 0.0029 0.0000 -0.0201
11 F :dxy -0.0033 -0.0302 0.2107 1.0534 0.0415 -0.0000 -0.1614
12 F :fxyz 0.0000 0.0003 -0.0014 -0.0000 0.0002 -0.0000 0.0240
13 F :fxyz 0.0012 0.0013 -0.0002 0.0005 0.0022 -0.0000 -0.2042
14 F :g500 -0.0002 0.0006 -0.0039 -0.0230 -0.0012 -0.0001 -0.0008
15 F :g500 -0.0002 0.0006 -0.0039 -0.0230 -0.0012 0.0001 -0.0008
16 F :g500 -0.0005 0.0009 -0.0044 -0.0224 -0.0002 -0.0000 0.0055
Orbital 8 9 10
1 B :dxy 0.0108 -0.0958 0.3339
2 B :dxy -0.1110 0.2781 5.5497
3 B :dxy 0.0222 -0.0298 -0.5120
4 B :fxyz -1.1963 -0.0733 -0.0157
5 B :fxyz 0.5782 0.1586 0.0165
6 B :g500 0.0060 -0.0522 -0.7029
7 B :g500 0.0060 -0.0522 -0.7029
8 B :g500 0.0533 0.1761 -0.6929
9 F :dxy -0.0018 -0.0274 0.0011
10 F :dxy -0.0207 -0.0204 -0.0010
11 F :dxy -0.0802 0.0225 -0.0164
12 F :fxyz 0.0035 -0.0889 -0.0038
13 F :fxyz -0.0422 1.0264 0.0424
14 F :g500 -0.0003 -0.0190 0.0011
15 F :g500 -0.0003 -0.0190 0.0011
16 F :g500 -0.0023 -0.0174 -0.0011
Total CPU time used in SIRIUS : 2.54 seconds
Total wall time used in SIRIUS : 0.92 seconds
Date and time (Linux) : Wed Jan 22 09:57:04 2020
Host name : nazare070.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 337
Number of t2 amplitudes : 118408
Total number of amplitudes in ccsd : 118745
Iter. 1: Coupled cluster MP2 energy : -124.4892578693390988
Iter. 1: Coupled cluster CC2 energy : -124.4885646627452047
Iter. 2: Coupled cluster CC2 energy : -124.4961791132219702
Iter. 3: Coupled cluster CC2 energy : -124.5003817750125705
Iter. 4: Coupled cluster CC2 energy : -124.5016310891677591
Iter. 5: Coupled cluster CC2 energy : -124.5019451791579570
Iter. 6: Coupled cluster CC2 energy : -124.5021344183269179
Iter. 7: Coupled cluster CC2 energy : -124.5021939141261669
Iter. 8: Coupled cluster CC2 energy : -124.5021857982192302
Iter. 9: Coupled cluster CC2 energy : -124.5021842440280153
Iter. 10: Coupled cluster CC2 energy : -124.5021829445993831
Iter. 11: Coupled cluster CC2 energy : -124.5021825264507385
Iter. 12: Coupled cluster CC2 energy : -124.5021816968401396
Iter. 13: Coupled cluster CC2 energy : -124.5021813392430801
Iter. 14: Coupled cluster CC2 energy : -124.5021809621306943
Iter. 15: Coupled cluster CC2 energy : -124.5021808399431507
Iter. 16: Coupled cluster CC2 energy : -124.5021807959881528
Iter. 17: Coupled cluster CC2 energy : -124.5021808021279952
CC2 energy converged to within 0.10D-07 is -124.502180802128
Final 2-norm of the CC vector function: 1.14231962D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0552296561
Total MP2 energy: -124.4892578693
Total CC2 energy: -124.5021808021
+--------------------------------------------+
! 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.276
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2034330363 5.5356945125
2 0.2036405616 5.5413415637
3 0.3238198360 8.8115859710
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.298747765799163
@@ 1 2 -124.298540240482438
@@ 1 3 -124.178360966173670
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.9682 %
Double Excitation Contribution : 13.0318 %
||T1||/||T2|| : 2.5833
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.622214 |
| 3 3 | 1 1 | 307 | | 0.622518 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.102939 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.174266 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.102990 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9090
Printed all single excitations greater than 0.186514
Printed all double excitations greater than 0.072199
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5023 %
Double Excitation Contribution : 10.4977 %
||T1||/||T2|| : 2.9199
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.642510 |
| 3 3 | 1 1 | 307 | | -0.643308 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 5 | 276 223 | 38173 | -0.069734 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | 47194 | 0.069819 |
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.105236 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.105369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9266
Printed all single excitations greater than 0.189211
Printed all double excitations greater than 0.064800
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0161 %
Double Excitation Contribution : 5.9839 %
||T1||/||T2|| : 3.9638
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 | | 0.848993 |
| 1 1 | 2 5 | 222 | | 0.277717 |
| 1 1 | 3 5 | 223 | | 0.275543 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 4 | 223 166 | 24919 | 0.063145 |
| 2 1 2 1 | 1 1 1 4 | 276 166 | 38116 | 0.065262 |
| 3 1 3 1 | 1 1 1 4 | 307 166 | 47137 | 0.065262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9415
Printed all single excitations greater than 0.193924
Printed all double excitations greater than 0.048924
--------------------------
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.276
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1988307001 5.4104585718
2 0.2030136239 5.5242817207
3 0.2300744280 6.2606436566
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.303350102076706
@@ 1 2 -124.299167178196029
@@ 1 3 -124.272106374150155
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9527 %
Double Excitation Contribution (+/-): 2.0873 % / 1.9601 %
||T1||/||T2|| : 4.8690
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.663847 |
| 3 3 | 1 1 | 307 | | 0.664575 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.082643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9430
Printed all single excitations greater than 0.195911
Printed all double excitations greater than 0.040236
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6994 %
Double Excitation Contribution (+/-): 1.3286 % / 2.9720 %
||T1||/||T2|| : 4.7172
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.665261 |
| 3 3 | 1 1 | 307 | | -0.664527 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | -0.091729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9448
Printed all single excitations greater than 0.195652
Printed all double excitations greater than 0.041476
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.2606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0539 %
Double Excitation Contribution (+/-): 0.2827 % / 0.6634 %
||T1||/||T2|| : 10.2320
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 | | 0.681338 |
| 1 1 | 2 5 | 222 | | 0.489669 |
| 1 1 | 3 5 | 223 | | 0.519590 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 276 166 | (-) 38116 | 0.019464 |
| 3 1 3 1 | 1 1 1 4 | 307 166 | (-) 47137 | 0.019465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.199052
Printed all double excitations greater than 0.019454
*******************************************************************************
--------------------------
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. 94
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1910470119 5.1986536434
2 0.3075601904 8.3691385079
3 0.3575756781 9.7301291596
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.311133790211727
@@ 2 2 -124.194620611755454
@@ 2 3 -124.144605124075184
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1944 %
Double Excitation Contribution : 6.8056 %
||T1||/||T2|| : 3.7005
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | -0.247128 |
| 2 1 | 1 5 | 125 | | 0.888310 |
| 2 1 | 2 5 | 126 | | -0.246219 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 24 30 5 3 | 148 140 | 31562 | 0.057324 |
| 2 1 1 1 | 26 30 5 3 | 150 140 | 31564 | 0.074979 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.069952 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.079159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.193074
Printed all double excitations greater than 0.052175
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6330 %
Double Excitation Contribution : 9.3670 %
||T1||/||T2|| : 3.1106
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 156 | | -0.704607 |
| 1 2 | 2 1 | 157 | | -0.495025 |
| 1 2 | 3 1 | 158 | | -0.365968 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 24 13 1 5 | 24 233 | 52456 | 0.061959 |
| 2 1 1 1 | 26 13 1 5 | 26 233 | 52458 | 0.067168 |
| 2 1 1 1 | 17 13 3 5 | 79 233 | 52511 | 0.099035 |
| 2 1 1 1 | 17 13 4 5 | 110 233 | 52542 | 0.083929 |
| 1 1 2 1 | 35 14 1 5 | 190 234 | 52848 | 0.069423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9516
Printed all single excitations greater than 0.190403
Printed all double excitations greater than 0.061211
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4952 %
Double Excitation Contribution : 7.5048 %
||T1||/||T2|| : 3.5107
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.870616 |
| 2 1 | 2 4 | 95 | | -0.219711 |
| 2 1 | 1 5 | 125 | | 0.294087 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.055578 |
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.083714 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.069382 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | -0.058350 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.057415 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.076270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.192349
Printed all double excitations greater than 0.054790
*******************************************************************************
--------------------------
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. 94
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1088040326 2.9607083348
2 0.2857580132 7.7758710892
3 0.2972360054 8.0882031435
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.393376769524210
@@ 2 2 -124.216422788892274
@@ 2 3 -124.204944796746730
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2921 %
Double Excitation Contribution (+/-): 0.1727 % / 0.5352 %
||T1||/||T2|| : 11.8429
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 | | 0.916912 |
| 2 1 | 2 5 | 126 | | -0.338300 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.020129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.199291
Printed all double excitations greater than 0.016828
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0165 %
Double Excitation Contribution (+/-): 0.7863 % / 2.1972 %
||T1||/||T2|| : 5.7025
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 156 | | -0.377466 |
| 1 2 | 2 1 | 157 | | -0.246059 |
| 1 2 | 3 1 | 158 | | -0.219021 |
| 2 1 | 1 4 | 94 | | 0.783076 |
| 2 1 | 2 4 | 95 | | -0.256738 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | -0.034912 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.035563 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | 0.035744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.196994
Printed all double excitations greater than 0.034545
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9004 %
Double Excitation Contribution (+/-): 0.7828 % / 2.3168 %
||T1||/||T2|| : 5.5912
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 156 | | 0.637747 |
| 1 2 | 2 1 | 157 | | 0.454849 |
| 1 2 | 3 1 | 158 | | 0.345359 |
| 2 1 | 1 4 | 94 | | 0.435038 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 13 3 5 | 79 233 | (-) 52511 | 0.043267 |
| 2 1 1 1 | 17 13 4 5 | 110 233 | (-) 52542 | 0.037223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.196876
Printed all double excitations greater than 0.035212
*******************************************************************************
--------------------------
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. 94
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1910470119 5.1986536434
2 0.3075601904 8.3691385079
3 0.3575756781 9.7301291596
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.311133790211713
@@ 3 2 -124.194620611755511
@@ 3 3 -124.144605124075184
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1944 %
Double Excitation Contribution : 6.8056 %
||T1||/||T2|| : 3.7005
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | -0.247128 |
| 3 1 | 1 5 | 125 | | 0.888310 |
| 3 1 | 2 5 | 126 | | -0.246219 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 24 30 5 3 | 148 140 | 31562 | 0.057324 |
| 3 1 1 1 | 26 30 5 3 | 150 140 | 31564 | 0.074979 |
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.079159 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.069952 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.193074
Printed all double excitations greater than 0.052175
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6330 %
Double Excitation Contribution : 9.3670 %
||T1||/||T2|| : 3.1106
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 172 | | -0.704607 |
| 1 3 | 2 1 | 173 | | -0.495025 |
| 1 3 | 3 1 | 174 | | -0.365968 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 16 37 2 5 | 47 257 | 57903 | 0.083929 |
| 3 1 1 1 | 16 37 3 5 | 78 257 | 57934 | 0.099035 |
| 1 1 3 1 | 47 36 1 5 | 218 256 | 57848 | 0.061959 |
| 1 1 3 1 | 49 36 1 5 | 220 256 | 57850 | 0.067168 |
| 1 1 3 1 | 18 38 1 5 | 189 258 | 58271 | 0.069423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9516
Printed all single excitations greater than 0.190403
Printed all double excitations greater than 0.061211
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4952 %
Double Excitation Contribution : 7.5048 %
||T1||/||T2|| : 3.5107
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.870616 |
| 3 1 | 2 4 | 95 | | -0.219711 |
| 3 1 | 1 5 | 125 | | 0.294087 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.058350 |
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.069382 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.083714 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | -0.055578 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.057415 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.076270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.192349
Printed all double excitations greater than 0.054790
*******************************************************************************
--------------------------
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. 94
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1088040326 2.9607083348
2 0.2857580132 7.7758710892
3 0.2972360054 8.0882031435
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.393376769524210
@@ 3 2 -124.216422788892274
@@ 3 3 -124.204944796746773
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2921 %
Double Excitation Contribution (+/-): 0.1727 % / 0.5352 %
||T1||/||T2|| : 11.8429
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 | | 0.916912 |
| 3 1 | 2 5 | 126 | | -0.338300 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.020129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.199291
Printed all double excitations greater than 0.016828
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0165 %
Double Excitation Contribution (+/-): 0.7863 % / 2.1972 %
||T1||/||T2|| : 5.7025
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 172 | | -0.377466 |
| 1 3 | 2 1 | 173 | | -0.246059 |
| 1 3 | 3 1 | 174 | | -0.219021 |
| 3 1 | 1 4 | 94 | | 0.783076 |
| 3 1 | 2 4 | 95 | | -0.256738 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.035744 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | 0.035563 |
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | 0.034912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.196994
Printed all double excitations greater than 0.034545
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9004 %
Double Excitation Contribution (+/-): 0.7828 % / 2.3168 %
||T1||/||T2|| : 5.5912
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 172 | | 0.637747 |
| 1 3 | 2 1 | 173 | | 0.454849 |
| 1 3 | 3 1 | 174 | | 0.345359 |
| 3 1 | 1 4 | 94 | | 0.435038 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 16 37 2 5 | 47 257 | (-) 57903 | 0.037223 |
| 3 1 1 1 | 16 37 3 5 | 78 257 | (-) 57934 | 0.043267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.196876
Printed all double excitations greater than 0.035212
*******************************************************************************
--------------------------
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.112
Start vector guessed from diagonal
... selected element no. 81
Start vector guessed from diagonal
... selected element no. 82
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2036406464 5.5413438704
2 0.2055183073 5.5924376231
3 0.4459863112 12.1359048662
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.298540155712899
@@ 4 2 -124.296662494790326
@@ 4 3 -124.056194490936917
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.5080 %
Double Excitation Contribution : 12.4920 %
||T1||/||T2|| : 2.6467
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 | | 0.635728 |
| 3 2 | 1 1 | 81 | | 0.635683 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.100308 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.100314 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.107937 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.107931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9229
Printed all single excitations greater than 0.187091
Printed all double excitations greater than 0.070688
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.1952 %
Double Excitation Contribution : 11.8048 %
||T1||/||T2|| : 2.7333
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 | | 0.638397 |
| 3 2 | 1 1 | 81 | | -0.638390 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.069333 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.096588 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.096588 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.096588 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.096588 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | -0.069334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9285
Printed all single excitations greater than 0.187825
Printed all double excitations greater than 0.068716
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2371 %
Double Excitation Contribution : 11.7629 %
||T1||/||T2|| : 2.7389
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 113 | | 0.633349 |
| 3 2 | 2 1 | 82 | | 0.633142 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | -0.102612 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | -0.092461 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.092489 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.102644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9166
Printed all single excitations greater than 0.187869
Printed all double excitations greater than 0.068594
*******************************************************************************
--------------------------
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.112
Start vector guessed from diagonal
... selected element no. 81
Start vector guessed from diagonal
... selected element no. 82
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2030164908 5.5243597326
2 0.2052845732 5.5860773939
3 0.4465738257 12.1518919501
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.299164311309269
@@ 4 2 -124.296896228922932
@@ 4 3 -124.055606976396234
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6996 %
Double Excitation Contribution (+/-): 1.3286 % / 2.9719 %
||T1||/||T2|| : 4.7174
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 | | 0.664919 |
| 3 2 | 1 1 | 81 | | 0.664865 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.043860 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.043864 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.047864 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.047860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9448
Printed all single excitations greater than 0.195652
Printed all double excitations greater than 0.041475
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4401 %
Double Excitation Contribution (+/-): 1.3515 % / 3.2084 %
||T1||/||T2|| : 4.5750
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 | | 0.664343 |
| 3 2 | 1 1 | 81 | | -0.664303 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.046237 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.046240 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.054224 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.054221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9449
Printed all single excitations greater than 0.195387
Printed all double excitations greater than 0.042708
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2787 %
Double Excitation Contribution (+/-): 1.6155 % / 3.1058 %
||T1||/||T2|| : 4.4923
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 113 | | 0.659363 |
| 3 2 | 2 1 | 82 | | 0.658913 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.052986 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.047706 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.047738 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.053021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9376
Printed all single excitations greater than 0.195222
Printed all double excitations greater than 0.043457
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 : -124.5021808021279952
Iter. 1: Coupled cluster CCSD energy : -124.4825847784258031
Iter. 2: Coupled cluster CCSD energy : -124.4921290255992545
Iter. 3: Coupled cluster CCSD energy : -124.4998811392226941
Iter. 4: Coupled cluster CCSD energy : -124.4990448423590550
Iter. 5: Coupled cluster CCSD energy : -124.4991841220025037
Iter. 6: Coupled cluster CCSD energy : -124.4990100010195988
Iter. 7: Coupled cluster CCSD energy : -124.4989341724876795
Iter. 8: Coupled cluster CCSD energy : -124.4989280750689176
Iter. 9: Coupled cluster CCSD energy : -124.4989339918960383
Iter. 10: Coupled cluster CCSD energy : -124.4989304762626148
Iter. 11: Coupled cluster CCSD energy : -124.4989313400998867
Iter. 12: Coupled cluster CCSD energy : -124.4989312654901710
Iter. 13: Coupled cluster CCSD energy : -124.4989314124102862
Iter. 14: Coupled cluster CCSD energy : -124.4989310657279447
Iter. 15: Coupled cluster CCSD energy : -124.4989310270440939
Iter. 16: Coupled cluster CCSD energy : -124.4989310891354819
Iter. 17: Coupled cluster CCSD energy : -124.4989310834807839
CCSD energy converged to within 0.10D-07 is -124.498931083481
Final 2-norm of the CC vector function: 1.52344770D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0552296561
Total RSTAR energy: -124.5021808021
Total CCSD energy: -124.4989310835
+--------------------------------------------+
! 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 0.2460809980 6.6962045833
2 0.2607536366 7.0954673897
3 0.3402684299 9.2591749793
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.252850085483388
@@ 1 2 -124.238177446881025
@@ 1 3 -124.158662653626550
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0869 %
Double Excitation Contribution : 7.9131 %
||T1||/||T2|| : 3.4114
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.653666 |
| 3 3 | 1 1 | 307 | | -0.653666 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 5 | 276 223 | 38173 | -0.067185 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | 47194 | 0.067185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9293
Printed all single excitations greater than 0.191924
Printed all double excitations greater than 0.056260
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2539 %
Double Excitation Contribution : 7.7461 %
||T1||/||T2|| : 3.4510
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 | | -0.294555 |
| 1 1 | 3 5 | 223 | | -0.200464 |
| 2 2 | 1 1 | 276 | | 0.588558 |
| 3 3 | 1 1 | 307 | | 0.588558 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.075487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9085
Printed all single excitations greater than 0.192098
Printed all double excitations greater than 0.055664
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0501 %
Double Excitation Contribution : 7.9499 %
||T1||/||T2|| : 3.4028
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 | | 0.785778 |
| 1 1 | 2 5 | 222 | | 0.196871 |
| 1 1 | 3 5 | 223 | | 0.228744 |
| 2 2 | 1 1 | 276 | | 0.281893 |
| 3 3 | 1 1 | 307 | | 0.281893 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 4 | 223 166 | 24919 | 0.060260 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.061396 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.065078 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | -0.056696 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | -0.056696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9410
Printed all single excitations greater than 0.191885
Printed all double excitations greater than 0.056391
--------------------------
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 0.2301428802 6.2625063363
2 0.2361142373 6.4249952280
3 0.2423375389 6.5943398788
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.268788203282242
@@ 1 2 -124.262816846204046
@@ 1 3 -124.256593544605039
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7001 %
Double Excitation Contribution (+/-): 0.3799 % / 0.9200 %
||T1||/||T2|| : 8.7137
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 | | 0.631156 |
| 1 1 | 2 5 | 222 | | 0.442866 |
| 1 1 | 3 5 | 223 | | 0.496105 |
| 2 2 | 1 1 | 276 | | 0.234051 |
| 3 3 | 1 1 | 307 | | 0.234051 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 167 166 | (-) 14027 | 0.005680 |
| 1 1 1 1 | 8 1 4 4 | 173 166 | (-) 15044 | 0.006669 |
| 1 1 1 1 | 1 1 5 4 | 221 166 | (-) 24476 | 0.009713 |
| 1 1 1 1 | 2 1 5 4 | 222 166 | (-) 24697 | 0.012392 |
| 1 1 1 1 | 3 1 5 4 | 223 166 | (+) 24919 | 0.010644 |
| 1 1 1 1 | 3 1 5 4 | 223 166 | (-) 24919 | 0.013147 |
| 1 1 1 1 | 6 1 5 4 | 226 166 | (-) 25591 | -0.005162 |
| 1 1 1 1 | 8 1 5 4 | 228 166 | (+) 26044 | -0.004719 |
| 1 1 1 1 | 8 1 5 4 | 228 166 | (-) 26044 | -0.004571 |
| 1 1 1 1 | 15 1 5 4 | 235 166 | (-) 27661 | 0.005733 |
| 1 1 1 1 | 3 2 4 4 | 168 167 | (-) 14195 | -0.007761 |
| 1 1 1 1 | 8 2 4 4 | 173 167 | (-) 15045 | 0.005362 |
| 1 1 1 1 | 1 2 5 4 | 221 167 | (-) 24477 | 0.006394 |
| 1 1 1 1 | 2 2 5 4 | 222 167 | (-) 24698 | 0.009013 |
| 1 1 1 1 | 3 2 5 4 | 223 167 | (-) 24920 | 0.014703 |
| 1 1 1 1 | 6 2 5 4 | 226 167 | (-) 25592 | -0.004714 |
| 1 1 1 1 | 8 2 5 4 | 228 167 | (-) 26045 | -0.004995 |
| 1 1 1 1 | 8 3 4 4 | 173 168 | (-) 15046 | 0.004761 |
| 1 1 1 1 | 2 3 5 4 | 222 168 | (-) 24699 | 0.007623 |
| 1 1 1 1 | 5 3 5 4 | 225 168 | (-) 25368 | 0.006567 |
| 1 1 1 1 | 6 3 5 4 | 226 168 | (+) 25593 | -0.005481 |
| 1 1 1 1 | 6 3 5 4 | 226 168 | (-) 25593 | -0.005324 |
| 1 1 1 1 | 11 3 5 4 | 231 168 | (-) 26733 | 0.004769 |
| 1 1 1 1 | 15 3 5 4 | 235 168 | (-) 27663 | 0.005544 |
| 1 1 1 1 | 22 3 5 4 | 242 168 | (-) 29329 | 0.004641 |
| 1 1 1 1 | 3 5 5 4 | 223 170 | (-) 24923 | 0.005909 |
| 1 1 1 1 | 3 7 5 4 | 223 172 | (-) 24925 | -0.004746 |
| 1 1 1 1 | 3 11 5 4 | 223 176 | (-) 24929 | 0.004990 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.009235 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | 0.009527 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | 0.006049 |
| 1 1 1 1 | 11 1 5 5 | 231 221 | (-) 26786 | 0.006855 |
| 1 1 1 1 | 13 1 5 5 | 233 221 | (-) 27249 | -0.006739 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | 0.004873 |
| 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | 0.005721 |
| 1 1 1 1 | 11 2 5 5 | 231 222 | (-) 26787 | 0.004974 |
| 1 1 1 1 | 13 2 5 5 | 233 222 | (-) 27250 | -0.005296 |
| 1 1 1 1 | 5 3 5 5 | 225 223 | (-) 25423 | 0.007092 |
| 1 1 1 1 | 6 3 5 5 | 226 223 | (-) 25648 | 0.005781 |
| 1 1 1 1 | 13 3 5 5 | 233 223 | (-) 27251 | -0.010177 |
| 2 1 2 1 | 1 1 1 4 | 276 166 | (+) 38116 | 0.015502 |
| 2 1 2 1 | 1 1 1 4 | 276 166 | (-) 38116 | 0.009966 |
| 2 1 2 1 | 3 1 1 4 | 278 166 | (+) 38669 | 0.007182 |
| 2 1 2 1 | 3 1 1 4 | 278 166 | (-) 38669 | 0.005619 |
| 2 1 2 1 | 5 1 1 4 | 280 166 | (+) 39226 | -0.005938 |
| 2 1 2 1 | 5 1 1 4 | 280 166 | (-) 39226 | -0.007447 |
| 2 1 2 1 | 1 2 1 4 | 276 167 | (+) 38117 | 0.006928 |
| 2 1 2 1 | 1 2 1 4 | 276 167 | (-) 38117 | 0.010591 |
| 2 1 2 1 | 5 2 1 4 | 280 167 | (-) 39227 | -0.004894 |
| 2 1 2 1 | 1 3 1 4 | 276 168 | (+) 38118 | 0.014228 |
| 2 1 2 1 | 1 3 1 4 | 276 168 | (-) 38118 | 0.005619 |
| 2 1 2 1 | 3 3 1 4 | 278 168 | (+) 38671 | 0.006331 |
| 2 1 2 1 | 5 3 1 4 | 280 168 | (+) 39228 | -0.004826 |
| 2 1 2 1 | 5 3 1 4 | 280 168 | (-) 39228 | -0.006020 |
| 2 1 2 1 | 1 8 1 4 | 276 173 | (+) 38123 | -0.005835 |
| 2 1 2 1 | 1 1 1 5 | 276 221 | (+) 38171 | -0.010315 |
| 2 1 2 1 | 1 1 1 5 | 276 221 | (-) 38171 | 0.008110 |
| 2 1 2 1 | 1 2 1 5 | 276 222 | (+) 38172 | -0.008305 |
| 2 1 2 1 | 1 2 1 5 | 276 222 | (-) 38172 | 0.009013 |
| 2 1 2 1 | 2 2 1 5 | 277 222 | (-) 38448 | -0.005085 |
| 2 1 2 1 | 1 3 1 5 | 276 223 | (+) 38173 | -0.013593 |
| 2 1 2 1 | 1 3 1 5 | 276 223 | (-) 38173 | 0.010540 |
| 2 1 2 1 | 2 3 1 5 | 277 223 | (+) 38449 | 0.005607 |
| 2 1 2 1 | 1 6 1 5 | 276 226 | (-) 38176 | -0.005280 |
| 2 1 2 1 | 1 8 1 5 | 276 228 | (-) 38178 | -0.005166 |
| 2 1 2 1 | 1 13 1 5 | 276 233 | (-) 38183 | 0.005508 |
| 2 1 2 1 | 1 15 1 5 | 276 235 | (-) 38185 | 0.005087 |
| 3 1 3 1 | 1 1 1 4 | 307 166 | (+) 47137 | 0.015502 |
| 3 1 3 1 | 1 1 1 4 | 307 166 | (-) 47137 | 0.009966 |
| 3 1 3 1 | 3 1 1 4 | 309 166 | (+) 47752 | 0.007182 |
| 3 1 3 1 | 3 1 1 4 | 309 166 | (-) 47752 | 0.005619 |
| 3 1 3 1 | 5 1 1 4 | 311 166 | (+) 48371 | -0.005938 |
| 3 1 3 1 | 5 1 1 4 | 311 166 | (-) 48371 | -0.007447 |
| 3 1 3 1 | 1 2 1 4 | 307 167 | (+) 47138 | 0.006928 |
| 3 1 3 1 | 1 2 1 4 | 307 167 | (-) 47138 | 0.010591 |
| 3 1 3 1 | 5 2 1 4 | 311 167 | (-) 48372 | -0.004894 |
| 3 1 3 1 | 1 3 1 4 | 307 168 | (+) 47139 | 0.014228 |
| 3 1 3 1 | 1 3 1 4 | 307 168 | (-) 47139 | 0.005619 |
| 3 1 3 1 | 3 3 1 4 | 309 168 | (+) 47754 | 0.006331 |
| 3 1 3 1 | 5 3 1 4 | 311 168 | (+) 48373 | -0.004826 |
| 3 1 3 1 | 5 3 1 4 | 311 168 | (-) 48373 | -0.006020 |
| 3 1 3 1 | 1 8 1 4 | 307 173 | (+) 47144 | -0.005835 |
| 3 1 3 1 | 1 1 1 5 | 307 221 | (+) 47192 | -0.010315 |
| 3 1 3 1 | 1 1 1 5 | 307 221 | (-) 47192 | 0.008110 |
| 3 1 3 1 | 1 2 1 5 | 307 222 | (+) 47193 | -0.008305 |
| 3 1 3 1 | 1 2 1 5 | 307 222 | (-) 47193 | 0.009013 |
| 3 1 3 1 | 2 2 1 5 | 308 222 | (-) 47500 | -0.005085 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | (+) 47194 | -0.013593 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | (-) 47194 | 0.010540 |
| 3 1 3 1 | 2 3 1 5 | 308 223 | (+) 47501 | 0.005607 |
| 3 1 3 1 | 1 6 1 5 | 307 226 | (-) 47197 | -0.005280 |
| 3 1 3 1 | 1 8 1 5 | 307 228 | (-) 47199 | -0.005166 |
| 3 1 3 1 | 1 13 1 5 | 307 233 | (-) 47204 | 0.005508 |
| 3 1 3 1 | 1 15 1 5 | 307 235 | (-) 47206 | 0.005087 |
| 2 2 2 2 | 3 1 1 1 | 278 276 | (-) 38779 | -0.005081 |
| 2 2 2 2 | 5 1 1 1 | 280 276 | (-) 39336 | 0.007015 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.013640 |
| 3 2 3 2 | 3 1 1 1 | 309 276 | (+) 47862 | -0.004990 |
| 3 2 3 2 | 5 1 1 1 | 311 276 | (+) 48481 | 0.004772 |
| 3 2 3 2 | 5 1 1 1 | 311 276 | (-) 48481 | 0.005118 |
| 3 2 3 2 | 1 3 1 1 | 307 278 | (+) 47249 | -0.004990 |
| 3 2 3 2 | 1 5 1 1 | 307 280 | (+) 47251 | 0.004772 |
| 3 2 3 2 | 1 5 1 1 | 307 280 | (-) 47251 | -0.005118 |
| 3 3 3 3 | 3 1 1 1 | 309 307 | (-) 47893 | -0.005081 |
| 3 3 3 3 | 5 1 1 1 | 311 307 | (-) 48512 | 0.007015 |
| 2 2 1 1 | 1 1 5 4 | 125 94 | (-) 64797 | -0.010322 |
| 2 2 1 1 | 2 1 5 4 | 126 94 | (-) 64922 | 0.005662 |
| 2 2 1 1 | 3 1 5 4 | 127 94 | (-) 65048 | -0.011356 |
| 2 2 1 1 | 6 1 5 4 | 130 94 | (-) 65432 | 0.008275 |
| 2 2 1 1 | 1 2 5 4 | 125 95 | (-) 64798 | 0.006821 |
| 2 2 1 1 | 3 2 5 4 | 127 95 | (-) 65049 | 0.006234 |
| 2 2 1 1 | 6 2 5 4 | 130 95 | (-) 65433 | -0.005210 |
| 2 2 1 1 | 1 3 5 4 | 125 96 | (-) 64799 | -0.006222 |
| 2 2 1 1 | 1 6 5 4 | 125 99 | (-) 64802 | 0.005942 |
| 2 2 1 1 | 3 1 5 5 | 127 125 | (-) 65079 | -0.010487 |
| 2 2 1 1 | 6 1 5 5 | 130 125 | (-) 65463 | 0.006347 |
| 2 2 1 1 | 3 2 5 5 | 127 126 | (-) 65080 | 0.004874 |
| 1 2 2 1 | 1 1 1 4 | 156 94 | (-) 69137 | -0.005401 |
| 1 2 2 1 | 1 1 1 5 | 156 125 | (-) 69168 | -0.008014 |
| 1 2 2 1 | 2 1 1 5 | 157 125 | (-) 69324 | -0.005097 |
| 1 2 2 1 | 3 1 1 5 | 158 125 | (-) 69481 | -0.005939 |
| 1 2 2 1 | 4 1 1 5 | 159 125 | (-) 69639 | 0.005489 |
| 1 2 2 1 | 1 2 1 5 | 156 126 | (-) 69169 | 0.004613 |
| 4 2 3 1 | 1 1 1 5 | 211 125 | (-) 79233 | 0.005489 |
| 3 3 1 1 | 1 1 5 4 | 125 94 | (-) 90448 | -0.010322 |
| 3 3 1 1 | 2 1 5 4 | 126 94 | (-) 90573 | 0.005662 |
| 3 3 1 1 | 3 1 5 4 | 127 94 | (-) 90699 | -0.011356 |
| 3 3 1 1 | 6 1 5 4 | 130 94 | (-) 91083 | 0.008275 |
| 3 3 1 1 | 1 2 5 4 | 125 95 | (-) 90449 | 0.006821 |
| 3 3 1 1 | 3 2 5 4 | 127 95 | (-) 90700 | 0.006234 |
| 3 3 1 1 | 6 2 5 4 | 130 95 | (-) 91084 | -0.005210 |
| 3 3 1 1 | 1 3 5 4 | 125 96 | (-) 90450 | -0.006222 |
| 3 3 1 1 | 1 6 5 4 | 125 99 | (-) 90453 | 0.005942 |
| 3 3 1 1 | 3 1 5 5 | 127 125 | (-) 90730 | -0.010487 |
| 3 3 1 1 | 6 1 5 5 | 130 125 | (-) 91114 | 0.006347 |
| 3 3 1 1 | 3 2 5 5 | 127 126 | (-) 90731 | 0.004874 |
| 4 3 2 1 | 1 1 1 5 | 156 125 | (-) 94819 | 0.005489 |
| 1 3 3 1 | 1 1 1 4 | 172 94 | (-) 97404 | -0.005401 |
| 1 3 3 1 | 1 1 1 5 | 172 125 | (-) 97435 | -0.008014 |
| 1 3 3 1 | 2 1 1 5 | 173 125 | (-) 97607 | -0.005097 |
| 1 3 3 1 | 3 1 1 5 | 174 125 | (-) 97780 | -0.005939 |
| 1 3 3 1 | 4 1 1 5 | 175 125 | (-) 97954 | -0.005489 |
| 1 3 3 1 | 1 2 1 5 | 172 126 | (-) 97436 | 0.004613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.198696
Printed all double excitations greater than 0.004561
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7111 %
Double Excitation Contribution (+/-): 0.7990 % / 1.4899 %
||T1||/||T2|| : 6.5337
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 | | -0.338370 |
| 1 1 | 2 5 | 222 | | -0.236569 |
| 1 1 | 3 5 | 223 | | -0.258092 |
| 2 2 | 1 1 | 276 | | 0.582586 |
| 3 3 | 1 1 | 307 | | 0.582586 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.032709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.197698
Printed all double excitations greater than 0.030258
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.5943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1892 %
Double Excitation Contribution (+/-): 0.8331 % / 1.9777 %
||T1||/||T2|| : 5.8802
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.670714 |
| 3 3 | 1 1 | 307 | | -0.670714 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 5 | 276 223 | (-) 38173 | 0.035132 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | (-) 47194 | -0.035132 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | -0.044608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9509
Printed all single excitations greater than 0.197169
Printed all double excitations greater than 0.033531
*******************************************************************************
--------------------------
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 0.1997312121 5.4349627519
2 0.3150309542 8.5724283334
3 0.3633034167 9.8859888573
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.299199871354190
@@ 2 2 -124.183900129257509
@@ 2 3 -124.135627666754573
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9658 %
Double Excitation Contribution : 7.0342 %
||T1||/||T2|| : 3.6354
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | -0.204728 |
| 2 1 | 1 5 | 125 | | 0.895348 |
| 2 1 | 2 5 | 126 | | -0.252520 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 24 30 5 3 | 148 140 | 31562 | 0.071989 |
| 2 1 1 1 | 25 30 5 3 | 149 140 | 31563 | 0.056916 |
| 2 1 1 1 | 26 30 5 3 | 150 140 | 31564 | 0.091391 |
| 2 1 1 1 | 22 21 5 4 | 146 186 | 41956 | 0.057366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.192838
Printed all double excitations greater than 0.053044
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2649 %
Double Excitation Contribution : 8.7351 %
||T1||/||T2|| : 3.2324
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 156 | | -0.687912 |
| 1 2 | 2 1 | 157 | | -0.463027 |
| 1 2 | 3 1 | 158 | | -0.430009 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 24 13 1 5 | 24 233 | 52456 | 0.071628 |
| 2 1 1 1 | 26 13 1 5 | 26 233 | 52458 | 0.076750 |
| 2 1 1 1 | 13 14 5 5 | 137 234 | 52795 | 0.060752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9419
Printed all single excitations greater than 0.191065
Printed all double excitations greater than 0.059110
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.7023 %
Double Excitation Contribution : 12.2977 %
||T1||/||T2|| : 2.6705
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.864296 |
| 2 1 | 2 4 | 95 | | -0.213667 |
| 2 1 | 1 5 | 125 | | 0.217437 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.083328 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.133477 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.120491 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.154175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9503
Printed all single excitations greater than 0.187299
Printed all double excitations greater than 0.070136
*******************************************************************************
--------------------------
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 0.1169181143 3.1815037299
2 0.2941968172 8.0055026268
3 0.3055477696 8.3143777524
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.382012969158637
@@ 2 2 -124.204734266257617
@@ 2 3 -124.193383313905670
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2643 %
Double Excitation Contribution (+/-): 0.1122 % / 0.6235 %
||T1||/||T2|| : 11.6155
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 | | 0.914574 |
| 2 1 | 2 5 | 126 | | -0.338169 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 21 5 4 | 146 186 | (-) 41956 | -0.021051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.199263
Printed all double excitations greater than 0.017155
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4285 %
Double Excitation Contribution (+/-): 0.4105 % / 2.1610 %
||T1||/||T2|| : 6.1553
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 156 | | -0.520128 |
| 1 2 | 2 1 | 157 | | -0.341579 |
| 1 2 | 3 1 | 158 | | -0.345109 |
| 2 1 | 1 4 | 94 | | 0.617990 |
| 2 1 | 2 4 | 95 | | -0.203154 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | 0.032585 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.035777 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.040302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.197412
Printed all double excitations greater than 0.032072
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1749 %
Double Excitation Contribution (+/-): 0.4165 % / 2.4085 %
||T1||/||T2|| : 5.8649
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 156 | | 0.507413 |
| 1 2 | 2 1 | 157 | | 0.351051 |
| 1 2 | 3 1 | 158 | | 0.319894 |
| 2 1 | 1 4 | 94 | | 0.637853 |
| 2 1 | 2 4 | 95 | | -0.202339 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 24 30 5 3 | 148 140 | (-) 31562 | 0.034064 |
| 2 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | 0.040418 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.036166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.197155
Printed all double excitations greater than 0.033616
*******************************************************************************
--------------------------
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 0.1997312121 5.4349627519
2 0.3150309542 8.5724283334
3 0.3633034167 9.8859888573
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.299199871354205
@@ 3 2 -124.183900129257509
@@ 3 3 -124.135627666754573
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9658 %
Double Excitation Contribution : 7.0342 %
||T1||/||T2|| : 3.6354
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | -0.204728 |
| 3 1 | 1 5 | 125 | | 0.895348 |
| 3 1 | 2 5 | 126 | | -0.252520 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 24 30 5 3 | 148 140 | 31562 | 0.071989 |
| 3 1 1 1 | 25 30 5 3 | 149 140 | 31563 | 0.056916 |
| 3 1 1 1 | 26 30 5 3 | 150 140 | 31564 | 0.091391 |
| 3 1 1 1 | 22 21 5 4 | 146 186 | 41956 | 0.057366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.192838
Printed all double excitations greater than 0.053044
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2649 %
Double Excitation Contribution : 8.7351 %
||T1||/||T2|| : 3.2324
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 172 | | -0.687912 |
| 1 3 | 2 1 | 173 | | -0.463027 |
| 1 3 | 3 1 | 174 | | -0.430009 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 38 4 5 | 105 258 | 58187 | 0.060752 |
| 1 1 3 1 | 47 36 1 5 | 218 256 | 57848 | 0.071628 |
| 1 1 3 1 | 49 36 1 5 | 220 256 | 57850 | 0.076750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9419
Printed all single excitations greater than 0.191065
Printed all double excitations greater than 0.059110
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.7023 %
Double Excitation Contribution : 12.2977 %
||T1||/||T2|| : 2.6705
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.864296 |
| 3 1 | 2 4 | 95 | | -0.213667 |
| 3 1 | 1 5 | 125 | | 0.217437 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.083328 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.133477 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.120491 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.154175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9503
Printed all single excitations greater than 0.187299
Printed all double excitations greater than 0.070136
*******************************************************************************
--------------------------
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 0.1169181143 3.1815037299
2 0.2941968172 8.0055026268
3 0.3055477696 8.3143777524
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.382012969158652
@@ 3 2 -124.204734266257617
@@ 3 3 -124.193383313905684
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2643 %
Double Excitation Contribution (+/-): 0.1122 % / 0.6235 %
||T1||/||T2|| : 11.6155
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 | | 0.914574 |
| 3 1 | 2 5 | 126 | | -0.338169 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 21 5 4 | 146 186 | (-) 41956 | -0.021051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.199263
Printed all double excitations greater than 0.017155
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4285 %
Double Excitation Contribution (+/-): 0.4105 % / 2.1610 %
||T1||/||T2|| : 6.1553
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 172 | | -0.520128 |
| 1 3 | 2 1 | 173 | | -0.341579 |
| 1 3 | 3 1 | 174 | | -0.345109 |
| 3 1 | 1 4 | 94 | | 0.617990 |
| 3 1 | 2 4 | 95 | | -0.203154 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | 0.032585 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.035777 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.040302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.197412
Printed all double excitations greater than 0.032072
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1749 %
Double Excitation Contribution (+/-): 0.4165 % / 2.4085 %
||T1||/||T2|| : 5.8649
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 172 | | 0.507413 |
| 1 3 | 2 1 | 173 | | 0.351051 |
| 1 3 | 3 1 | 174 | | 0.319894 |
| 3 1 | 1 4 | 94 | | 0.637853 |
| 3 1 | 2 4 | 95 | | -0.202339 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 24 30 5 3 | 148 140 | (-) 31562 | 0.034064 |
| 3 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | 0.040418 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.036166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.197155
Printed all double excitations greater than 0.033616
*******************************************************************************
--------------------------
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 0.2460817018 6.6962237355
2 0.2479222846 6.7463085400
3 0.4179186463 11.3721448530
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.252849381653803
@@ 4 2 -124.251008798896478
@@ 4 3 -124.081012437179695
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4114 %
Double Excitation Contribution : 8.5886 %
||T1||/||T2|| : 3.2624
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 | | 0.651252 |
| 3 2 | 1 1 | 81 | | 0.651252 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | -0.066924 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | -0.066924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9259
Printed all single excitations greater than 0.191219
Printed all double excitations greater than 0.058613
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2473 %
Double Excitation Contribution : 7.7527 %
||T1||/||T2|| : 3.4495
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 | | 0.654341 |
| 3 2 | 1 1 | 81 | | -0.654341 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.067540 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | -0.067540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9303
Printed all single excitations greater than 0.192091
Printed all double excitations greater than 0.055687
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.7136 %
Double Excitation Contribution : 87.2864 %
||T1||/||T2|| : 0.3816
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 | | 0.324524 |
| 4 1 | 2 5 | 66 | | 0.108283 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 125 94 | 21143 | -0.202502 |
| 3 2 1 1 | 1 1 4 5 | 94 125 | 28118 | -0.202502 |
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.770944 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.255445 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.255445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.071312
Printed all double excitations greater than 0.186854
*******************************************************************************
--------------------------
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 0.2423360749 6.5943000416
2 0.2460398400 6.6950846159
3 0.3969044078 10.8003183355
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.256595008595497
@@ 4 2 -124.252891243528779
@@ 4 3 -124.102026675673159
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1892 %
Double Excitation Contribution (+/-): 0.8330 % / 1.9778 %
||T1||/||T2|| : 5.8802
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 | | 0.670717 |
| 3 2 | 1 1 | 81 | | 0.670717 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | 0.035134 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | 0.035134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9498
Printed all single excitations greater than 0.197169
Printed all double excitations greater than 0.033531
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9054 %
Double Excitation Contribution (+/-): 0.8369 % / 2.2577 %
||T1||/||T2|| : 5.5959
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 | | 0.670591 |
| 3 2 | 1 1 | 81 | | -0.670592 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 94 94 | (-) 21112 | 0.007360 |
| 3 2 1 1 | 1 1 5 4 | 125 94 | (-) 21143 | 0.019293 |
| 3 2 1 1 | 2 1 5 4 | 126 94 | (-) 21144 | -0.007142 |
| 3 2 1 1 | 1 1 4 5 | 94 125 | (-) 28118 | 0.019293 |
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.024623 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.009856 |
| 3 2 1 1 | 1 2 4 5 | 94 126 | (-) 28344 | -0.007142 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.009856 |
| 4 2 2 1 | 1 1 1 5 | 156 125 | (-) 28180 | -0.009139 |
| 4 2 2 1 | 3 1 1 5 | 158 125 | (-) 28182 | -0.007603 |
| 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | -0.010849 |
| 4 2 2 1 | 10 1 1 5 | 165 125 | (-) 28189 | 0.007582 |
| 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | -0.010849 |
| 1 2 3 1 | 41 1 1 5 | 212 125 | (-) 28236 | -0.007582 |
| 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | -0.010849 |
| 3 1 1 2 | 1 2 5 1 | 125 157 | (-) 35381 | -0.007582 |
| 3 1 1 2 | 1 17 5 1 | 125 172 | (-) 38771 | -0.009139 |
| 3 1 1 2 | 1 19 5 1 | 125 174 | (-) 39223 | -0.007603 |
| 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | 0.010849 |
| 3 1 1 2 | 1 26 5 1 | 125 181 | (-) 40805 | -0.007582 |
| 4 1 1 1 | 7 45 1 3 | 7 155 | (-) 72951 | -0.007128 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | -0.008796 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | 0.014207 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | -0.011820 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | 0.017348 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | 0.010345 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.013126 |
| 4 1 1 1 | 11 27 4 4 | 59 192 | (+) 78257 | 0.026153 |
| 4 1 1 1 | 11 27 4 4 | 59 192 | (-) 78257 | -0.026276 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | 0.023560 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | -0.026249 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.032622 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.035145 |
| 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | 0.007128 |
| 4 1 1 1 | 16 27 4 4 | 64 192 | (+) 78262 | -0.008561 |
| 4 1 1 1 | 16 27 4 4 | 64 192 | (-) 78262 | 0.012094 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | -0.010649 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | 0.014005 |
| 4 1 1 1 | 7 27 5 4 | 71 192 | (-) 78269 | -0.010165 |
| 4 1 1 1 | 9 27 5 4 | 73 192 | (-) 78271 | -0.007409 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.021363 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | 0.010569 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | -0.014469 |
| 4 1 1 1 | 7 28 1 4 | 7 193 | (+) 78347 | -0.012488 |
| 4 1 1 1 | 7 28 1 4 | 7 193 | (-) 78347 | 0.015370 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | 0.007800 |
| 4 1 1 1 | 13 28 1 4 | 13 193 | (-) 78353 | 0.007430 |
| 4 1 1 1 | 9 29 4 4 | 57 194 | (-) 78539 | -0.007371 |
| 4 1 1 1 | 11 29 4 4 | 59 194 | (-) 78541 | -0.007061 |
| 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | 0.007128 |
| 4 1 1 1 | 3 46 1 5 | 3 266 | (+) 88709 | 0.008561 |
| 4 1 1 1 | 3 46 1 5 | 3 266 | (-) 88709 | -0.012094 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | 0.010649 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | -0.014005 |
| 4 1 1 1 | 10 46 1 5 | 10 266 | (-) 88716 | 0.010165 |
| 4 1 1 1 | 12 46 1 5 | 12 266 | (-) 88718 | 0.007409 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.021363 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | 0.014469 |
| 4 1 1 1 | 9 46 4 5 | 57 266 | (-) 88763 | -0.015370 |
| 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | -0.007800 |
| 4 1 1 1 | 15 46 4 5 | 63 266 | (-) 88769 | -0.007429 |
| 4 1 1 1 | 4 48 4 5 | 52 268 | (+) 89042 | 0.009692 |
| 4 1 1 1 | 4 48 4 5 | 52 268 | (-) 89042 | -0.011783 |
| 4 1 1 1 | 5 48 4 5 | 53 268 | (+) 89043 | 0.008718 |
| 4 1 1 1 | 5 48 4 5 | 53 268 | (-) 89043 | -0.008529 |
| 4 1 1 1 | 8 48 4 5 | 56 268 | (-) 89046 | 0.008172 |
| 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | 0.010569 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | 0.008796 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | -0.014207 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | 0.011820 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | -0.017348 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | -0.010345 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | 0.013126 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.028998 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | 0.018083 |
| 3 1 2 1 | 8 46 1 5 | 88 266 | (-) 88794 | -0.021166 |
| 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | -0.009762 |
| 3 1 2 1 | 14 46 1 5 | 94 266 | (-) 88800 | -0.010056 |
| 2 1 3 1 | 7 44 1 3 | 118 154 | (-) 72920 | 0.007128 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.028998 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | -0.018083 |
| 2 1 3 1 | 7 27 1 4 | 118 192 | (-) 78316 | 0.021166 |
| 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | 0.009762 |
| 2 1 3 1 | 13 27 1 4 | 124 192 | (-) 78322 | 0.010056 |
| 2 1 3 1 | 2 29 1 4 | 113 194 | (+) 78595 | -0.009692 |
| 2 1 3 1 | 2 29 1 4 | 113 194 | (-) 78595 | 0.011783 |
| 2 1 3 1 | 3 29 1 4 | 114 194 | (+) 78596 | -0.008718 |
| 2 1 3 1 | 3 29 1 4 | 114 194 | (-) 78596 | 0.008529 |
| 2 1 3 1 | 6 29 1 4 | 117 194 | (-) 78599 | -0.008172 |
| 2 1 3 1 | 29 45 1 5 | 140 265 | (+) 88704 | -0.026153 |
| 2 1 3 1 | 29 45 1 5 | 140 265 | (-) 88704 | 0.026276 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | -0.023560 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | 0.026249 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | -0.032622 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | 0.035145 |
| 2 1 3 1 | 27 47 1 5 | 138 267 | (-) 88986 | 0.007371 |
| 2 1 3 1 | 29 47 1 5 | 140 267 | (-) 88988 | 0.007061 |
| 2 1 3 1 | 12 55 1 5 | 123 275 | (+) 90107 | -0.012488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.196881
Printed all double excitations greater than 0.007037
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.5712 %
Double Excitation Contribution (+/-): 4.4636 % / 91.9653 %
||T1||/||T2|| : 0.1924
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 | | 0.130376 |
| 3 2 | 1 1 | 81 | | -0.130376 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.798990 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.282365 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.282365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9121
Printed all single excitations greater than 0.037795
Printed all double excitations greater than 0.196396
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 : -124.4989310834807839
Iter. 1: Coupled cluster CC3 energy : -124.5189818268249695
Iter. 2: Coupled cluster CC3 energy : -124.5177912188869414
Iter. 3: Coupled cluster CC3 energy : -124.5191834853910535
Iter. 4: Coupled cluster CC3 energy : -124.5200010011505611
Iter. 5: Coupled cluster CC3 energy : -124.5200250354950526
Iter. 6: Coupled cluster CC3 energy : -124.5199421136706235
Iter. 7: Coupled cluster CC3 energy : -124.5199703828364051
Iter. 8: Coupled cluster CC3 energy : -124.5199686167230197
Iter. 9: Coupled cluster CC3 energy : -124.5199684714482800
Iter. 10: Coupled cluster CC3 energy : -124.5199693944372825
Iter. 11: Coupled cluster CC3 energy : -124.5199695561948943
Iter. 12: Coupled cluster CC3 energy : -124.5199695421970603
Iter. 13: Coupled cluster CC3 energy : -124.5199695421148220
CC3 energy converged to within 0.10D-07 is -124.519969542115
Final 2-norm of the CC vector function: 8.50767372D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0552296561
Total RSTAR energy: -124.4989310835
Total CC3 energy: -124.5199695421
+--------------------------------------------+
! 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= 0.340268
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2166195401 5.8945175321
2 0.2189857295 5.9589048224
3 0.3290805200 8.9547364652
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.303350002049697
@@ 1 2 -124.300983812596144
@@ 1 3 -124.190889022134868
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.5600 %
Double Excitation Contribution : 17.4400 %
||T1||/||T2|| : 2.1758
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.614423 |
| 3 3 | 1 1 | 307 | | -0.614423 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 276 221 | 38171 | -0.087000 |
| 2 1 2 1 | 1 2 1 5 | 276 222 | 38172 | -0.084364 |
| 2 1 2 1 | 1 3 1 5 | 276 223 | 38173 | -0.106340 |
| 3 1 3 1 | 1 1 1 5 | 307 221 | 47192 | 0.087000 |
| 3 1 3 1 | 1 2 1 5 | 307 222 | 47193 | 0.084364 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | 47194 | 0.106340 |
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.122164 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.122164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9148
Printed all single excitations greater than 0.181725
Printed all double excitations greater than 0.083523
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.8126 %
Double Excitation Contribution : 22.1874 %
||T1||/||T2|| : 1.8727
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 | | -0.191444 |
| 2 2 | 1 1 | 276 | | 0.555934 |
| 3 3 | 1 1 | 307 | | 0.555934 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 5 | 276 223 | 38173 | -0.095695 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | 47194 | -0.095695 |
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.122565 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.232716 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.122565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8702
Printed all single excitations greater than 0.176423
Printed all double excitations greater than 0.094207
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.9209 %
Double Excitation Contribution : 12.0791 %
||T1||/||T2|| : 2.6979
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 | | 0.835703 |
| 1 1 | 2 5 | 222 | | 0.196016 |
| 1 1 | 3 5 | 223 | | 0.261550 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 4 | 223 166 | 24919 | 0.086205 |
| 2 1 2 1 | 1 1 1 4 | 276 166 | 38116 | 0.069802 |
| 3 1 3 1 | 1 1 1 4 | 307 166 | 47137 | 0.069802 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | -0.073709 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | -0.073709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9128
Printed all single excitations greater than 0.187532
Printed all double excitations greater than 0.069510
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= 0.329081
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.216908 5.902364
2 0.219511 5.973205
3 0.329179 8.957422
Converged root to diff. -0.000099 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.190790329020075
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.6671 %
Double Excitation Contribution : 17.3329 %
||T1||/||T2|| : 2.1839
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.614863 |
| 3 3 | 1 1 | 307 | | -0.614863 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 276 221 | 38171 | -0.086661 |
| 2 1 2 1 | 1 2 1 5 | 276 222 | 38172 | -0.084073 |
| 2 1 2 1 | 1 3 1 5 | 276 223 | 38173 | -0.106034 |
| 3 1 3 1 | 1 1 1 5 | 307 221 | 47192 | 0.086661 |
| 3 1 3 1 | 1 2 1 5 | 307 222 | 47193 | 0.084073 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | 47194 | 0.106034 |
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.121429 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.121429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9150
Printed all single excitations greater than 0.181843
Printed all double excitations greater than 0.083266
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.0383 %
Double Excitation Contribution : 21.9617 %
||T1||/||T2|| : 1.8850
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 | | -0.192096 |
| 2 2 | 1 1 | 276 | | 0.556776 |
| 3 3 | 1 1 | 307 | | 0.556776 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 5 | 276 223 | 38173 | -0.095319 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | 47194 | -0.095319 |
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.121700 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.230634 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.121700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8706
Printed all single excitations greater than 0.176679
Printed all double excitations greater than 0.093727
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9574 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.9617 %
Double Excitation Contribution : 12.0383 %
||T1||/||T2|| : 2.7031
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 | | 0.835553 |
| 1 1 | 2 5 | 222 | | 0.195959 |
| 1 1 | 3 5 | 223 | | 0.261311 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 4 | 223 166 | 24919 | 0.086014 |
| 2 1 2 1 | 1 1 1 4 | 276 166 | 38116 | 0.069519 |
| 3 1 3 1 | 1 1 1 4 | 307 166 | 47137 | 0.069519 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | -0.073560 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | -0.073560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9125
Printed all single excitations greater than 0.187576
Printed all double excitations greater than 0.069392
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= 0.219511
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.219480 5.972344
2 0.224053 6.096799
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= 0.224053
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.219384 5.969731
2 0.223889 6.092336
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= 0.223889
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.219385 5.969776
2 0.223894 6.092467
Converged root to diff. -0.000005 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.296075494466677
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.5812 %
Double Excitation Contribution : 16.4188 %
||T1||/||T2|| : 2.2562
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.618586 |
| 3 3 | 1 1 | 307 | | -0.618586 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 276 221 | 38171 | -0.083619 |
| 2 1 2 1 | 1 2 1 5 | 276 222 | 38172 | -0.081439 |
| 2 1 2 1 | 1 3 1 5 | 276 223 | 38173 | -0.103267 |
| 3 1 3 1 | 1 1 1 5 | 307 221 | 47192 | 0.083619 |
| 3 1 3 1 | 1 2 1 5 | 307 222 | 47193 | 0.081439 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | 47194 | 0.103267 |
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.115262 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.115262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9168
Printed all single excitations greater than 0.182846
Printed all double excitations greater than 0.081040
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.8819 %
Double Excitation Contribution : 20.1181 %
||T1||/||T2|| : 1.9927
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 | | -0.197723 |
| 2 2 | 1 1 | 276 | | 0.563443 |
| 3 3 | 1 1 | 307 | | 0.563443 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 5 | 276 223 | 38173 | -0.091975 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | 47194 | -0.091975 |
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.114394 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.213323 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.114394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8733
Printed all single excitations greater than 0.178753
Printed all double excitations greater than 0.089706
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.219385
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.219479 5.972318
Converged root to diff. -0.000093 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.300490889182470
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.6157 %
Double Excitation Contribution : 16.3843 %
||T1||/||T2|| : 2.2591
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.618718 |
| 3 3 | 1 1 | 307 | | -0.618718 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 276 221 | 38171 | -0.083525 |
| 2 1 2 1 | 1 2 1 5 | 276 222 | 38172 | -0.081365 |
| 2 1 2 1 | 1 3 1 5 | 276 223 | 38173 | -0.103168 |
| 3 1 3 1 | 1 1 1 5 | 307 221 | 47192 | 0.083525 |
| 3 1 3 1 | 1 2 1 5 | 307 222 | 47193 | 0.081365 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | 47194 | 0.103168 |
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.115007 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.115007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9168
Printed all single excitations greater than 0.182883
Printed all double excitations greater than 0.080955
--------------------------
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= 0.242338
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2137848484 5.8173816471
2 0.2184060477 5.9431308780
3 0.2300961043 6.2612334989
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.306184693749842
@@ 1 2 -124.301563494404618
@@ 1 3 -124.289873437832085
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2705 %
Double Excitation Contribution (+/-): 3.5070 % / 3.2225 %
||T1||/||T2|| : 3.7229
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.649260 |
| 3 3 | 1 1 | 307 | | 0.649260 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 5 | 276 223 | (+) 38173 | -0.053497 |
| 2 1 2 1 | 1 3 1 5 | 276 223 | (-) 38173 | 0.052998 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | (+) 47194 | -0.053497 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | (-) 47194 | 0.052998 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.104731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9303
Printed all single excitations greater than 0.193153
Printed all double excitations greater than 0.051883
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9444 %
Double Excitation Contribution (+/-): 2.0843 % / 4.9712 %
||T1||/||T2|| : 3.6295
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.651958 |
| 3 3 | 1 1 | 307 | | -0.651958 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 5 | 276 223 | (-) 38173 | 0.055096 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | (-) 47194 | -0.055096 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | -0.112376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9321
Printed all single excitations greater than 0.192815
Printed all double excitations greater than 0.053125
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.2612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2993 %
Double Excitation Contribution (+/-): 0.3597 % / 1.3410 %
||T1||/||T2|| : 7.6027
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 | | 0.680457 |
| 1 1 | 2 5 | 222 | | 0.475188 |
| 1 1 | 3 5 | 223 | | 0.520871 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 276 166 | (-) 38116 | 0.027273 |
| 3 1 3 1 | 1 1 1 4 | 307 166 | (-) 47137 | 0.027273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.198292
Printed all double excitations greater than 0.026082
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= 0.230096
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.213970 5.822429
2 0.218626 5.949109
3 0.230148 6.262645
Converged root to diff. -0.000052 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.289821569388351
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3225 %
Double Excitation Contribution (+/-): 3.4709 % / 3.2065 %
||T1||/||T2|| : 3.7384
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.649399 |
| 3 3 | 1 1 | 307 | | 0.649399 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 5 | 276 223 | (+) 38173 | -0.053337 |
| 2 1 2 1 | 1 3 1 5 | 276 223 | (-) 38173 | 0.052837 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | (+) 47194 | -0.053337 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | (-) 47194 | 0.052837 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.103820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9303
Printed all single excitations greater than 0.193207
Printed all double excitations greater than 0.051682
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9971 %
Double Excitation Contribution (+/-): 2.0694 % / 4.9335 %
||T1||/||T2|| : 3.6441
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.652179 |
| 3 3 | 1 1 | 307 | | -0.652179 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 5 | 276 223 | (-) 38173 | 0.054955 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | (-) 47194 | -0.054955 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | -0.111521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9323
Printed all single excitations greater than 0.192870
Printed all double excitations greater than 0.052926
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.2626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3033 %
Double Excitation Contribution (+/-): 0.3583 % / 1.3383 %
||T1||/||T2|| : 7.6117
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 | | 0.680404 |
| 1 1 | 2 5 | 222 | | 0.475170 |
| 1 1 | 3 5 | 223 | | 0.520861 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 276 166 | (-) 38116 | 0.027210 |
| 3 1 3 1 | 1 1 1 4 | 307 166 | (-) 47137 | 0.027210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.198296
Printed all double excitations greater than 0.026051
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= 0.218626
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.214153 5.827390
2 0.218838 5.954894
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= 0.218838
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.214155 5.827458
2 0.218841 5.954960
Converged root to diff. -0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.301128769106271
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3704 %
Double Excitation Contribution (+/-): 3.4380 % / 3.1916 %
||T1||/||T2|| : 3.7528
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.649588 |
| 3 3 | 1 1 | 307 | | 0.649588 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 5 | 276 223 | (+) 38173 | -0.053178 |
| 2 1 2 1 | 1 3 1 5 | 276 223 | (-) 38173 | 0.052683 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | (+) 47194 | -0.053178 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | (-) 47194 | 0.052683 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.103009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9305
Printed all single excitations greater than 0.193257
Printed all double excitations greater than 0.051496
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0460 %
Double Excitation Contribution (+/-): 2.0559 % / 4.8981 %
||T1||/||T2|| : 3.6579
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.652383 |
| 3 3 | 1 1 | 307 | | -0.652383 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 5 | 276 223 | (-) 38173 | 0.054806 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | (-) 47194 | -0.054806 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | -0.110757 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9325
Printed all single excitations greater than 0.192921
Printed all double excitations greater than 0.052741
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.214155
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.214223 5.829298
Converged root to diff. -0.000068 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.305746761623084
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3886 %
Double Excitation Contribution (+/-): 3.4259 % / 3.1855 %
||T1||/||T2|| : 3.7584
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.649654 |
| 3 3 | 1 1 | 307 | | 0.649654 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 5 | 276 223 | (+) 38173 | -0.053118 |
| 2 1 2 1 | 1 3 1 5 | 276 223 | (-) 38173 | 0.052622 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | (+) 47194 | -0.053118 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | (-) 47194 | 0.052622 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.102715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9305
Printed all single excitations greater than 0.193276
Printed all double excitations greater than 0.051425
*******************************************************************************
--------------------------
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= 0.363303
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1941748983 5.2837677610
2 0.3031851695 8.2500881341
3 0.3395097694 9.2385307778
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.325794643837483
@@ 2 2 -124.216784372611230
@@ 2 3 -124.180459772728113
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9537 %
Double Excitation Contribution : 11.0463 %
||T1||/||T2|| : 2.8377
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | -0.219258 |
| 2 1 | 1 5 | 125 | | 0.871586 |
| 2 1 | 2 5 | 126 | | -0.245061 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 24 30 5 3 | 148 140 | 31562 | 0.091396 |
| 2 1 1 1 | 25 30 5 3 | 149 140 | 31563 | 0.071097 |
| 2 1 1 1 | 26 30 5 3 | 150 140 | 31564 | 0.113008 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.074595 |
| 2 1 1 1 | 22 21 5 4 | 146 186 | 41956 | 0.066540 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.080234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.188631
Printed all double excitations greater than 0.066472
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.6688 %
Double Excitation Contribution : 18.3312 %
||T1||/||T2|| : 2.1107
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 156 | | -0.647296 |
| 1 2 | 2 1 | 157 | | -0.415166 |
| 1 2 | 3 1 | 158 | | -0.413785 |
| 2 1 | 1 4 | 94 | | -0.187510 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.106358 |
| 2 1 1 1 | 24 13 1 5 | 24 233 | 52456 | 0.108836 |
| 2 1 1 1 | 26 13 1 5 | 26 233 | 52458 | 0.110524 |
| 2 1 1 1 | 17 13 3 5 | 79 233 | 52511 | 0.106337 |
| 2 1 1 1 | 17 13 4 5 | 110 233 | 52542 | 0.094454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9238
Printed all single excitations greater than 0.180742
Printed all double excitations greater than 0.085630
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2385 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.3119 %
Double Excitation Contribution : 27.6881 %
||T1||/||T2|| : 1.6161
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.749758 |
| 2 1 | 2 4 | 95 | | -0.185541 |
| 2 1 | 1 5 | 125 | | 0.256724 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.209569 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.168369 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.177663 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.165356 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.191671 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | 0.110828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9180
Printed all single excitations greater than 0.170073
Printed all double excitations greater than 0.105239
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= 0.339510
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.194330 5.287994
2 0.303453 8.257367
3 0.340071 9.253800
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= 0.340071
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.194326 5.287882
2 0.303446 8.257180
3 0.340058 9.253446
Converged root to diff. 0.000013 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -124.179911643291931
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0476 %
Double Excitation Contribution : 10.9524 %
||T1||/||T2|| : 2.8514
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | -0.218937 |
| 2 1 | 1 5 | 125 | | 0.872164 |
| 2 1 | 2 5 | 126 | | -0.245208 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 24 30 5 3 | 148 140 | 31562 | 0.091046 |
| 2 1 1 1 | 25 30 5 3 | 149 140 | 31563 | 0.070837 |
| 2 1 1 1 | 26 30 5 3 | 150 140 | 31564 | 0.112655 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.073715 |
| 2 1 1 1 | 22 21 5 4 | 146 186 | 41956 | 0.066373 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.079485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.188730
Printed all double excitations greater than 0.066189
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.8910 %
Double Excitation Contribution : 18.1090 %
||T1||/||T2|| : 2.1265
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 156 | | -0.648423 |
| 1 2 | 2 1 | 157 | | -0.416235 |
| 1 2 | 3 1 | 158 | | -0.414381 |
| 2 1 | 1 4 | 94 | | -0.185644 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.104261 |
| 2 1 1 1 | 24 13 1 5 | 24 233 | 52456 | 0.108290 |
| 2 1 1 1 | 26 13 1 5 | 26 233 | 52458 | 0.110068 |
| 2 1 1 1 | 17 13 3 5 | 79 233 | 52511 | 0.105412 |
| 2 1 1 1 | 17 13 4 5 | 110 233 | 52542 | 0.093386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9244
Printed all single excitations greater than 0.180987
Printed all double excitations greater than 0.085109
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.6645 %
Double Excitation Contribution : 27.3355 %
||T1||/||T2|| : 1.6304
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.752473 |
| 2 1 | 2 4 | 95 | | -0.186212 |
| 2 1 | 1 5 | 125 | | 0.256653 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.206580 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.165278 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.177877 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.165319 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.191983 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | 0.109245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9190
Printed all single excitations greater than 0.170487
Printed all double excitations greater than 0.104567
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= 0.303446
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.194559 5.294233
2 0.303836 8.267806
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= 0.303836
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.194557 5.294159
2 0.303832 8.267684
Converged root to diff. 0.000004 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -124.216137727184417
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1833 %
Double Excitation Contribution : 10.8167 %
||T1||/||T2|| : 2.8714
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | -0.218379 |
| 2 1 | 1 5 | 125 | | 0.873025 |
| 2 1 | 2 5 | 126 | | -0.245421 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 24 30 5 3 | 148 140 | 31562 | 0.090538 |
| 2 1 1 1 | 25 30 5 3 | 149 140 | 31563 | 0.070450 |
| 2 1 1 1 | 26 30 5 3 | 150 140 | 31564 | 0.112142 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.072487 |
| 2 1 1 1 | 22 21 5 4 | 146 186 | 41956 | 0.066138 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.078414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9548
Printed all single excitations greater than 0.188874
Printed all double excitations greater than 0.065777
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.2180 %
Double Excitation Contribution : 17.7820 %
||T1||/||T2|| : 2.1503
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 156 | | -0.650015 |
| 1 2 | 2 1 | 157 | | -0.417974 |
| 1 2 | 3 1 | 158 | | -0.415185 |
| 2 1 | 1 4 | 94 | | -0.182886 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.101205 |
| 2 1 1 1 | 24 13 1 5 | 24 233 | 52456 | 0.107435 |
| 2 1 1 1 | 26 13 1 5 | 26 233 | 52458 | 0.109359 |
| 2 1 1 1 | 17 13 3 5 | 79 233 | 52511 | 0.104004 |
| 2 1 1 1 | 17 13 4 5 | 110 233 | 52542 | 0.091789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9252
Printed all single excitations greater than 0.181348
Printed all double excitations greater than 0.084337
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.194557
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.195193 5.311474
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.195193
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.195189 5.311376
Converged root to diff. 0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -124.324780071151807
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5358 %
Double Excitation Contribution : 10.4642 %
||T1||/||T2|| : 2.9251
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | -0.217086 |
| 2 1 | 1 5 | 125 | | 0.875212 |
| 2 1 | 2 5 | 126 | | -0.245988 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 24 30 5 3 | 148 140 | 31562 | 0.089169 |
| 2 1 1 1 | 25 30 5 3 | 149 140 | 31563 | 0.069416 |
| 2 1 1 1 | 26 30 5 3 | 150 140 | 31564 | 0.110744 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.069185 |
| 2 1 1 1 | 22 21 5 4 | 146 186 | 41956 | 0.065494 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.075520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.189247
Printed all double excitations greater than 0.064697
*******************************************************************************
--------------------------
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= 0.305548
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1186727904 3.2292508944
2 0.2801133263 7.6222713447
3 0.2949851390 8.0269539541
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.401296751731763
@@ 2 2 -124.239856215799477
@@ 2 3 -124.224984403094041
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7851 %
Double Excitation Contribution (+/-): 0.2200 % / 0.9949 %
||T1||/||T2|| : 9.0173
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 | | 0.915879 |
| 2 1 | 2 5 | 126 | | -0.332457 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.023107 |
| 2 1 1 1 | 22 21 5 4 | 146 186 | (-) 41956 | -0.025003 |
| 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.026991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.198781
Printed all double excitations greater than 0.022044
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3522 %
Double Excitation Contribution (+/-): 1.3842 % / 6.2636 %
||T1||/||T2|| : 3.4750
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 156 | | -0.253800 |
| 2 1 | 1 4 | 94 | | 0.829112 |
| 2 1 | 2 4 | 95 | | -0.273805 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | 0.064691 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | 0.074283 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.090671 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.073427 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.056410 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.077483 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.055699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9287
Printed all single excitations greater than 0.192200
Printed all double excitations greater than 0.055309
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4453 %
Double Excitation Contribution (+/-): 0.9785 % / 4.5761 %
||T1||/||T2|| : 4.1235
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 156 | | 0.665754 |
| 1 2 | 2 1 | 157 | | 0.431526 |
| 1 2 | 3 1 | 158 | | 0.436261 |
| 2 1 | 1 4 | 94 | | 0.297441 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 26 13 1 5 | 26 233 | (-) 52458 | 0.049370 |
| 2 1 1 1 | 17 13 3 5 | 79 233 | (-) 52511 | 0.051883 |
| 2 1 1 1 | 17 13 4 5 | 110 233 | (-) 52542 | 0.047436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.194366
Printed all double excitations greater than 0.047137
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= 0.294985
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118690 3.229726
2 0.280295 7.627202
3 0.295085 8.029671
Converged root to diff. -0.000100 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -124.224884560584400
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7892 %
Double Excitation Contribution (+/-): 0.2190 % / 0.9919 %
||T1||/||T2|| : 9.0326
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 | | 0.915873 |
| 2 1 | 2 5 | 126 | | -0.332484 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.023014 |
| 2 1 1 1 | 22 21 5 4 | 146 186 | (-) 41956 | -0.024971 |
| 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.026884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.198785
Printed all double excitations greater than 0.022008
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4316 %
Double Excitation Contribution (+/-): 1.3634 % / 6.2050 %
||T1||/||T2|| : 3.4947
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 156 | | -0.256146 |
| 2 1 | 1 4 | 94 | | 0.828329 |
| 2 1 | 2 4 | 95 | | -0.273578 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | 0.064452 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | 0.073206 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.089584 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.073168 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.056256 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.077279 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.055043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9282
Printed all single excitations greater than 0.192283
Printed all double excitations greater than 0.055021
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4744 %
Double Excitation Contribution (+/-): 0.9706 % / 4.5550 %
||T1||/||T2|| : 4.1349
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 156 | | 0.665039 |
| 1 2 | 2 1 | 157 | | 0.431203 |
| 1 2 | 3 1 | 158 | | 0.435673 |
| 2 1 | 1 4 | 94 | | 0.300427 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 26 13 1 5 | 26 233 | (-) 52458 | 0.049201 |
| 2 1 1 1 | 17 13 3 5 | 79 233 | (-) 52511 | 0.051612 |
| 2 1 1 1 | 17 13 4 5 | 110 233 | (-) 52542 | 0.047135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.194396
Printed all double excitations greater than 0.047013
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= 0.280295
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118710 3.230269
2 0.280534 7.633720
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= 0.280534
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118710 3.230275
2 0.280535 7.633743
Converged root to diff. -0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -124.239434635437249
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7953 %
Double Excitation Contribution (+/-): 0.2174 % / 0.9873 %
||T1||/||T2|| : 9.0558
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 | | 0.915867 |
| 2 1 | 2 5 | 126 | | -0.332534 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.022876 |
| 2 1 1 1 | 22 21 5 4 | 146 186 | (-) 41956 | -0.024939 |
| 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.026717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.198792
Printed all double excitations greater than 0.021952
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5362 %
Double Excitation Contribution (+/-): 1.3340 % / 6.1299 %
||T1||/||T2|| : 3.5211
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 156 | | -0.259153 |
| 2 1 | 1 4 | 94 | | 0.827336 |
| 2 1 | 2 4 | 95 | | -0.273275 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | 0.064172 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | 0.071685 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.088013 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.073011 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.056161 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.077140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9262
Printed all single excitations greater than 0.192391
Printed all double excitations greater than 0.054640
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.118710
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118930 3.236259
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.118930
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118931 3.236264
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -124.401039027069260
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8522 %
Double Excitation Contribution (+/-): 0.2035 % / 0.9443 %
||T1||/||T2|| : 9.2802
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 | | 0.915775 |
| 2 1 | 2 5 | 126 | | -0.333047 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.021661 |
| 2 1 1 1 | 22 21 5 4 | 146 186 | (-) 41956 | -0.024557 |
| 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.024990 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.198849
Printed all double excitations greater than 0.021427
*******************************************************************************
--------------------------
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= 0.363303
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1941748983 5.2837677610
2 0.3031851695 8.2500881341
3 0.3395097694 9.2385307778
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.325794643837497
@@ 3 2 -124.216784372611244
@@ 3 3 -124.180459772728128
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9537 %
Double Excitation Contribution : 11.0463 %
||T1||/||T2|| : 2.8377
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | -0.219258 |
| 3 1 | 1 5 | 125 | | 0.871586 |
| 3 1 | 2 5 | 126 | | -0.245061 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 24 30 5 3 | 148 140 | 31562 | 0.091396 |
| 3 1 1 1 | 25 30 5 3 | 149 140 | 31563 | 0.071097 |
| 3 1 1 1 | 26 30 5 3 | 150 140 | 31564 | 0.113008 |
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.080234 |
| 3 1 1 1 | 22 21 5 4 | 146 186 | 41956 | 0.066540 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.074595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.188631
Printed all double excitations greater than 0.066472
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.6688 %
Double Excitation Contribution : 18.3312 %
||T1||/||T2|| : 2.1107
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 172 | | -0.647296 |
| 1 3 | 2 1 | 173 | | -0.415166 |
| 1 3 | 3 1 | 174 | | -0.413785 |
| 3 1 | 1 4 | 94 | | -0.187510 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.106358 |
| 3 1 1 1 | 16 37 2 5 | 47 257 | 57903 | 0.094454 |
| 3 1 1 1 | 16 37 3 5 | 78 257 | 57934 | 0.106337 |
| 1 1 3 1 | 47 36 1 5 | 218 256 | 57848 | 0.108836 |
| 1 1 3 1 | 49 36 1 5 | 220 256 | 57850 | 0.110524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9238
Printed all single excitations greater than 0.180742
Printed all double excitations greater than 0.085630
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2385 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.3119 %
Double Excitation Contribution : 27.6881 %
||T1||/||T2|| : 1.6161
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.749758 |
| 3 1 | 2 4 | 95 | | -0.185541 |
| 3 1 | 1 5 | 125 | | 0.256724 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.168369 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.209569 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.177663 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.165356 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.191671 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | 0.110828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9180
Printed all single excitations greater than 0.170073
Printed all double excitations greater than 0.105239
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= 0.339510
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.194330 5.287994
2 0.303453 8.257367
3 0.340071 9.253800
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= 0.340071
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.194326 5.287882
2 0.303446 8.257180
3 0.340058 9.253446
Converged root to diff. 0.000013 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -124.179911643291945
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0476 %
Double Excitation Contribution : 10.9524 %
||T1||/||T2|| : 2.8514
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | -0.218937 |
| 3 1 | 1 5 | 125 | | 0.872164 |
| 3 1 | 2 5 | 126 | | -0.245208 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 24 30 5 3 | 148 140 | 31562 | 0.091046 |
| 3 1 1 1 | 25 30 5 3 | 149 140 | 31563 | 0.070837 |
| 3 1 1 1 | 26 30 5 3 | 150 140 | 31564 | 0.112655 |
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.079485 |
| 3 1 1 1 | 22 21 5 4 | 146 186 | 41956 | 0.066373 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.073715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.188730
Printed all double excitations greater than 0.066189
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.8910 %
Double Excitation Contribution : 18.1090 %
||T1||/||T2|| : 2.1265
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 172 | | -0.648423 |
| 1 3 | 2 1 | 173 | | -0.416235 |
| 1 3 | 3 1 | 174 | | -0.414381 |
| 3 1 | 1 4 | 94 | | -0.185644 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.104261 |
| 3 1 1 1 | 16 37 2 5 | 47 257 | 57903 | 0.093386 |
| 3 1 1 1 | 16 37 3 5 | 78 257 | 57934 | 0.105412 |
| 1 1 3 1 | 47 36 1 5 | 218 256 | 57848 | 0.108290 |
| 1 1 3 1 | 49 36 1 5 | 220 256 | 57850 | 0.110068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9244
Printed all single excitations greater than 0.180987
Printed all double excitations greater than 0.085109
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.6645 %
Double Excitation Contribution : 27.3355 %
||T1||/||T2|| : 1.6304
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.752473 |
| 3 1 | 2 4 | 95 | | -0.186212 |
| 3 1 | 1 5 | 125 | | 0.256653 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.165278 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.206580 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.177877 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.165319 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.191983 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | 0.109245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9190
Printed all single excitations greater than 0.170487
Printed all double excitations greater than 0.104567
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= 0.303446
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.194559 5.294233
2 0.303836 8.267806
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= 0.303836
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.194557 5.294159
2 0.303832 8.267684
Converged root to diff. 0.000004 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -124.216137727184432
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1833 %
Double Excitation Contribution : 10.8167 %
||T1||/||T2|| : 2.8714
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | -0.218379 |
| 3 1 | 1 5 | 125 | | 0.873025 |
| 3 1 | 2 5 | 126 | | -0.245421 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 24 30 5 3 | 148 140 | 31562 | 0.090538 |
| 3 1 1 1 | 25 30 5 3 | 149 140 | 31563 | 0.070450 |
| 3 1 1 1 | 26 30 5 3 | 150 140 | 31564 | 0.112142 |
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.078414 |
| 3 1 1 1 | 22 21 5 4 | 146 186 | 41956 | 0.066138 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.072487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9548
Printed all single excitations greater than 0.188874
Printed all double excitations greater than 0.065777
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.2180 %
Double Excitation Contribution : 17.7820 %
||T1||/||T2|| : 2.1503
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 172 | | -0.650015 |
| 1 3 | 2 1 | 173 | | -0.417974 |
| 1 3 | 3 1 | 174 | | -0.415185 |
| 3 1 | 1 4 | 94 | | -0.182886 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.101205 |
| 3 1 1 1 | 16 37 2 5 | 47 257 | 57903 | 0.091789 |
| 3 1 1 1 | 16 37 3 5 | 78 257 | 57934 | 0.104004 |
| 1 1 3 1 | 47 36 1 5 | 218 256 | 57848 | 0.107435 |
| 1 1 3 1 | 49 36 1 5 | 220 256 | 57850 | 0.109359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9252
Printed all single excitations greater than 0.181348
Printed all double excitations greater than 0.084337
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.194557
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.195193 5.311474
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.195193
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.195189 5.311376
Converged root to diff. 0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -124.324780071151821
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5358 %
Double Excitation Contribution : 10.4642 %
||T1||/||T2|| : 2.9251
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | -0.217086 |
| 3 1 | 1 5 | 125 | | 0.875212 |
| 3 1 | 2 5 | 126 | | -0.245988 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 24 30 5 3 | 148 140 | 31562 | 0.089169 |
| 3 1 1 1 | 25 30 5 3 | 149 140 | 31563 | 0.069416 |
| 3 1 1 1 | 26 30 5 3 | 150 140 | 31564 | 0.110744 |
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.075520 |
| 3 1 1 1 | 22 21 5 4 | 146 186 | 41956 | 0.065494 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.069185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.189247
Printed all double excitations greater than 0.064697
*******************************************************************************
--------------------------
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= 0.305548
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1186727904 3.2292508944
2 0.2801133263 7.6222713447
3 0.2949851390 8.0269539541
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.401296751731792
@@ 3 2 -124.239856215799492
@@ 3 3 -124.224984403094055
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7851 %
Double Excitation Contribution (+/-): 0.2200 % / 0.9949 %
||T1||/||T2|| : 9.0173
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 | | 0.915879 |
| 3 1 | 2 5 | 126 | | -0.332457 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 21 5 4 | 146 186 | (-) 41956 | -0.025003 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.026991 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.023107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.198781
Printed all double excitations greater than 0.022044
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3522 %
Double Excitation Contribution (+/-): 1.3842 % / 6.2636 %
||T1||/||T2|| : 3.4750
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 172 | | -0.253800 |
| 3 1 | 1 4 | 94 | | 0.829112 |
| 3 1 | 2 4 | 95 | | -0.273805 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | 0.064691 |
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.090671 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.073427 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.056410 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.077483 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | -0.074283 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.055699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9287
Printed all single excitations greater than 0.192200
Printed all double excitations greater than 0.055309
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4453 %
Double Excitation Contribution (+/-): 0.9785 % / 4.5761 %
||T1||/||T2|| : 4.1235
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 172 | | 0.665754 |
| 1 3 | 2 1 | 173 | | 0.431526 |
| 1 3 | 3 1 | 174 | | 0.436261 |
| 3 1 | 1 4 | 94 | | 0.297441 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 16 37 2 5 | 47 257 | (-) 57903 | 0.047436 |
| 3 1 1 1 | 16 37 3 5 | 78 257 | (-) 57934 | 0.051883 |
| 1 1 3 1 | 49 36 1 5 | 220 256 | (-) 57850 | 0.049370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.194366
Printed all double excitations greater than 0.047137
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= 0.294985
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118690 3.229726
2 0.280295 7.627202
3 0.295085 8.029671
Converged root to diff. -0.000100 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -124.224884560584414
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7892 %
Double Excitation Contribution (+/-): 0.2190 % / 0.9919 %
||T1||/||T2|| : 9.0326
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 | | 0.915873 |
| 3 1 | 2 5 | 126 | | -0.332484 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 21 5 4 | 146 186 | (-) 41956 | -0.024971 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.026884 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.023014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.198785
Printed all double excitations greater than 0.022008
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4316 %
Double Excitation Contribution (+/-): 1.3634 % / 6.2050 %
||T1||/||T2|| : 3.4947
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 172 | | -0.256146 |
| 3 1 | 1 4 | 94 | | 0.828329 |
| 3 1 | 2 4 | 95 | | -0.273578 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | 0.064452 |
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.089584 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.073168 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.056256 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.077279 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | -0.073206 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.055043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9282
Printed all single excitations greater than 0.192283
Printed all double excitations greater than 0.055021
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4744 %
Double Excitation Contribution (+/-): 0.9706 % / 4.5550 %
||T1||/||T2|| : 4.1349
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 172 | | 0.665039 |
| 1 3 | 2 1 | 173 | | 0.431203 |
| 1 3 | 3 1 | 174 | | 0.435673 |
| 3 1 | 1 4 | 94 | | 0.300427 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 16 37 2 5 | 47 257 | (-) 57903 | 0.047135 |
| 3 1 1 1 | 16 37 3 5 | 78 257 | (-) 57934 | 0.051612 |
| 1 1 3 1 | 49 36 1 5 | 220 256 | (-) 57850 | 0.049201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.194396
Printed all double excitations greater than 0.047013
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= 0.280295
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118710 3.230269
2 0.280534 7.633720
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= 0.280534
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118710 3.230275
2 0.280535 7.633743
Converged root to diff. -0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -124.239434635437263
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7953 %
Double Excitation Contribution (+/-): 0.2174 % / 0.9873 %
||T1||/||T2|| : 9.0558
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 | | 0.915867 |
| 3 1 | 2 5 | 126 | | -0.332534 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 21 5 4 | 146 186 | (-) 41956 | -0.024939 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.026717 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.022876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.198792
Printed all double excitations greater than 0.021952
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5362 %
Double Excitation Contribution (+/-): 1.3340 % / 6.1299 %
||T1||/||T2|| : 3.5211
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 172 | | -0.259153 |
| 3 1 | 1 4 | 94 | | 0.827336 |
| 3 1 | 2 4 | 95 | | -0.273275 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | 0.064172 |
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.088013 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.073011 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.056161 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.077140 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | -0.071685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9262
Printed all single excitations greater than 0.192391
Printed all double excitations greater than 0.054640
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.118710
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118930 3.236259
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.118930
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118931 3.236264
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -124.401039027069288
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8522 %
Double Excitation Contribution (+/-): 0.2035 % / 0.9443 %
||T1||/||T2|| : 9.2802
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 | | 0.915775 |
| 3 1 | 2 5 | 126 | | -0.333047 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 21 5 4 | 146 186 | (-) 41956 | -0.024557 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.024990 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.021661 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.198849
Printed all double excitations greater than 0.021427
*******************************************************************************
--------------------------
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= 0.417919
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2144456322 5.8353624888
2 0.2171395657 5.9086681484
3 0.3602849751 9.8038528818
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.305523909956491
@@ 4 2 -124.302829976452330
@@ 4 3 -124.159684567040799
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.0097 %
Double Excitation Contribution : 20.9903 %
||T1||/||T2|| : 1.9401
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 | | 0.600798 |
| 3 2 | 1 1 | 81 | | 0.600798 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | -0.106881 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.123973 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.123973 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.127136 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.127136 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | -0.106881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8988
Printed all single excitations greater than 0.177775
Printed all double excitations greater than 0.091630
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.7559 %
Double Excitation Contribution : 20.2441 %
||T1||/||T2|| : 1.9849
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 | | 0.603820 |
| 3 2 | 1 1 | 81 | | -0.603820 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.107229 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.123344 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.123344 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.123344 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.123344 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | -0.107229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9017
Printed all single excitations greater than 0.178612
Printed all double excitations greater than 0.089987
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.5624 %
Double Excitation Contribution : 93.4376 %
||T1||/||T2|| : 0.2650
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 | | 0.226752 |
| 4 1 | 2 5 | 66 | | 0.090865 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.851662 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.265881 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.265881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.051234
Printed all double excitations greater than 0.193326
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= 0.360285
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.216087 5.880033
2 0.218703 5.951199
3 0.362326 9.859385
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= 0.362326
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.216032 5.878543
2 0.218650 5.949782
3 0.362256 9.857476
Converged root to diff. 0.000070 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -124.157713946879255
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.7574 %
Double Excitation Contribution : 20.2426 %
||T1||/||T2|| : 1.9850
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 | | 0.603839 |
| 3 2 | 1 1 | 81 | | 0.603839 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | -0.105300 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.119989 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.119989 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.123410 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.123410 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | -0.105300 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9004
Printed all single excitations greater than 0.178614
Printed all double excitations greater than 0.089984
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.5197 %
Double Excitation Contribution : 19.4803 %
||T1||/||T2|| : 2.0331
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 | | 0.606911 |
| 3 2 | 1 1 | 81 | | -0.606911 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.105701 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.119175 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.119175 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.119175 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.119175 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | -0.105701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9032
Printed all single excitations greater than 0.179466
Printed all double excitations greater than 0.088273
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.7142 %
Double Excitation Contribution : 93.2858 %
||T1||/||T2|| : 0.2683
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 | | 0.229562 |
| 4 1 | 2 5 | 66 | | 0.091486 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.850342 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.266029 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.266029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.051824
Printed all double excitations greater than 0.193169
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= 0.218650
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.219497 5.972828
2 0.221952 6.039634
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= 0.221952
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.219428 5.970936
2 0.221885 6.037791
Converged root to diff. 0.000068 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.298084790003443
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.3074 %
Double Excitation Contribution : 18.6926 %
||T1||/||T2|| : 2.0856
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 | | 0.610119 |
| 3 2 | 1 1 | 81 | | 0.610119 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | -0.101795 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.111594 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.111594 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.115524 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.115524 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | -0.101795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9038
Printed all single excitations greater than 0.180341
Printed all double excitations greater than 0.086470
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.0962 %
Double Excitation Contribution : 17.9038 %
||T1||/||T2|| : 2.1414
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 | | 0.613258 |
| 3 2 | 1 1 | 81 | | -0.613258 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.102274 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.110418 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.110418 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.110418 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.110418 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | -0.102274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9066
Printed all single excitations greater than 0.181214
Printed all double excitations greater than 0.084626
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.219428
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.219479 5.972329
Converged root to diff. -0.000051 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.300490480041660
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.3306 %
Double Excitation Contribution : 18.6694 %
||T1||/||T2|| : 2.0872
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 | | 0.610208 |
| 3 2 | 1 1 | 81 | | 0.610208 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | -0.101745 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.111459 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.111459 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.115396 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.115396 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | -0.101745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9038
Printed all single excitations greater than 0.180367
Printed all double excitations greater than 0.086416
*******************************************************************************
--------------------------
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= 0.396904
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2150671593 5.8522751029
2 0.2165268140 5.8919943274
3 0.3168522807 8.6219891488
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.304902382805423
@@ 4 2 -124.303442728119180
@@ 4 3 -124.203117261383255
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1303 %
Double Excitation Contribution (+/-): 2.2976 % / 5.5721 %
||T1||/||T2|| : 3.4215
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 | | 0.648613 |
| 3 2 | 1 1 | 81 | | 0.648613 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | 0.057521 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.060654 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.060654 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.064226 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.064226 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | 0.057521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9293
Printed all single excitations greater than 0.191969
Printed all double excitations greater than 0.056106
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6495 %
Double Excitation Contribution (+/-): 2.3623 % / 5.9882 %
||T1||/||T2|| : 3.3129
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 | | 0.647348 |
| 3 2 | 1 1 | 81 | | -0.647348 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.057830 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.061726 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.061726 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.066995 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.066995 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | 0.057830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9281
Printed all single excitations greater than 0.191468
Printed all double excitations greater than 0.057794
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.8343 %
Double Excitation Contribution (+/-): 11.3216 % / 85.8440 %
||T1||/||T2|| : 0.1708
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 | | 0.114435 |
| 3 2 | 1 1 | 81 | | -0.114435 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 5 | 94 125 | (+) 28118 | -0.291379 |
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.796642 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.273352 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.273352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9461
Printed all single excitations greater than 0.033671
Printed all double excitations greater than 0.197145
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= 0.316852
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.216903 5.902244
2 0.218545 5.946922
3 0.320542 8.722390
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= 0.320542
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.216827 5.900150
2 0.218459 5.944571
3 0.320380 8.717982
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= 0.320380
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.216825 5.900098
2 0.218457 5.944521
3 0.320387 8.718177
Converged root to diff. -0.000007 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -124.199582426368522
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5677 %
Double Excitation Contribution (+/-): 2.1830 % / 5.2493 %
||T1||/||T2|| : 3.5291
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 | | 0.650419 |
| 3 2 | 1 1 | 81 | | 0.650419 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | 0.056277 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.057169 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.057169 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.061029 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.061029 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | 0.056277 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9308
Printed all single excitations greater than 0.192424
Printed all double excitations greater than 0.054524
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1013 %
Double Excitation Contribution (+/-): 2.2410 % / 5.6577 %
||T1||/||T2|| : 3.4147
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 | | 0.649228 |
| 3 2 | 1 1 | 81 | | -0.649228 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.056562 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.058340 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.058340 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.064069 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.064069 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | 0.056562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9297
Printed all single excitations greater than 0.191939
Printed all double excitations greater than 0.056209
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.9042 %
Double Excitation Contribution (+/-): 11.0404 % / 86.0554 %
||T1||/||T2|| : 0.1729
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 | | 0.115941 |
| 3 2 | 1 1 | 81 | | -0.115941 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 5 | 94 125 | (+) 28118 | -0.287515 |
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.798134 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.274197 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.274197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9471
Printed all single excitations greater than 0.034084
Printed all double excitations greater than 0.197074
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= 0.218457
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.218850 5.955225
2 0.220688 6.005215
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= 0.220688
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.218801 5.953876
2 0.220633 6.003739
Converged root to diff. 0.000054 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.299336181135757
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0385 %
Double Excitation Contribution (+/-): 2.0574 % / 4.9041 %
||T1||/||T2|| : 3.6558
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 | | 0.652362 |
| 3 2 | 1 1 | 81 | | 0.652362 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | 0.054831 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.053375 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.053375 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.057515 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.057515 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | 0.054831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9325
Printed all single excitations greater than 0.192913
Printed all double excitations greater than 0.052769
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5893 %
Double Excitation Contribution (+/-): 2.1087 % / 5.3021 %
||T1||/||T2|| : 3.5347
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 | | 0.651267 |
| 3 2 | 1 1 | 81 | | -0.651267 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.055080 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.054648 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.054648 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.060831 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.060831 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | 0.055080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9315
Printed all single excitations greater than 0.192447
Printed all double excitations greater than 0.054445
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.218801
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.218845 5.955075
Converged root to diff. -0.000044 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.301124547259036
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0446 %
Double Excitation Contribution (+/-): 2.0558 % / 4.8996 %
||T1||/||T2|| : 3.6575
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 | | 0.652383 |
| 3 2 | 1 1 | 81 | | 0.652383 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | 0.054811 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.053337 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.053337 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.057472 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.057472 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | 0.054811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9325
Printed all single excitations greater than 0.192919
Printed all double excitations greater than 0.052746
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -124.0552296561
Total MP2 energy: -124.4892578693
Total CC2 energy: -124.5021808021
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2034330 | 5.53569 | 44648.390 | 86.97 |
| ^1A1 | 2 | 0.2036406 | 5.54134 | 44693.937 | 89.50 |
| ^1A1 | 3 | 0.3238198 | 8.81159 | 71070.238 | 94.02 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1988307 | 5.41046 | 43638.294 | 95.95 |
| ^3A1 | 2 | 0.2030136 | 5.52428 | 44556.340 | 95.70 |
| ^3A1 | 3 | 0.2300744 | 6.26064 | 50495.500 | 99.05 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1910470 | 5.19865 | 41929.972 | 93.19 |
| ^1B1 | 2 | 0.3075602 | 8.36914 | 67501.659 | 90.63 |
| ^1B1 | 3 | 0.3575757 | 9.73013 | 78478.789 | 92.50 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1088040 | 2.96071 | 23879.725 | 99.29 |
| ^3B1 | 2 | 0.2857580 | 7.77587 | 62716.634 | 97.02 |
| ^3B1 | 3 | 0.2972360 | 8.08820 | 65235.762 | 96.90 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1910470 | 5.19865 | 41929.972 | 93.19 |
| ^1B2 | 2 | 0.3075602 | 8.36914 | 67501.659 | 90.63 |
| ^1B2 | 3 | 0.3575757 | 9.73013 | 78478.789 | 92.50 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1088040 | 2.96071 | 23879.725 | 99.29 |
| ^3B2 | 2 | 0.2857580 | 7.77587 | 62716.634 | 97.02 |
| ^3B2 | 3 | 0.2972360 | 8.08820 | 65235.762 | 96.90 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2036406 | 5.54134 | 44693.955 | 87.51 |
| ^1A2 | 2 | 0.2055183 | 5.59244 | 45106.054 | 88.20 |
| ^1A2 | 3 | 0.4459863 | 12.13590 | 97882.680 | 88.24 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2030165 | 5.52436 | 44556.969 | 95.70 |
| ^3A2 | 2 | 0.2052846 | 5.58608 | 45054.756 | 95.44 |
| ^3A2 | 3 | 0.4465738 | 12.15189 | 98011.625 | 95.28 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.2987477658
2 ^1A1 -124.2985402405
3 ^1A1 -124.1783609662
1 ^3A1 -124.3033501021
2 ^3A1 -124.2991671782
3 ^3A1 -124.2721063742
1 ^1B1 -124.3111337902
2 ^1B1 -124.1946206118
3 ^1B1 -124.1446051241
1 ^3B1 -124.3933767695
2 ^3B1 -124.2164227889
3 ^3B1 -124.2049447967
1 ^1B2 -124.3111337902
2 ^1B2 -124.1946206118
3 ^1B2 -124.1446051241
1 ^3B2 -124.3933767695
2 ^3B2 -124.2164227889
3 ^3B2 -124.2049447967
1 ^1A2 -124.2985401557
2 ^1A2 -124.2966624948
3 ^1A2 -124.0561944909
1 ^3A2 -124.2991643113
2 ^3A2 -124.2968962289
3 ^3A2 -124.0556069764
Total SCF energy: -124.0552296561
Total RSTAR energy: -124.5021808021
Total CCSD energy: -124.4989310835
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2460810 | 6.69620 | 54008.536 | 92.09 |
| ^1A1 | 2 | 0.2607536 | 7.09547 | 57228.808 | 92.25 |
| ^1A1 | 3 | 0.3402684 | 9.25917 | 74680.288 | 92.05 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2301429 | 6.26251 | 50510.523 | 98.70 |
| ^3A1 | 2 | 0.2361142 | 6.42500 | 51821.085 | 97.71 |
| ^3A1 | 3 | 0.2423375 | 6.59434 | 53186.942 | 97.19 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1997312 | 5.43496 | 43835.934 | 92.97 |
| ^1B1 | 2 | 0.3150310 | 8.57243 | 69141.302 | 91.26 |
| ^1B1 | 3 | 0.3633034 | 9.88599 | 79735.883 | 87.70 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1169181 | 3.18150 | 25660.560 | 99.26 |
| ^3B1 | 2 | 0.2941968 | 8.00550 | 64568.737 | 97.43 |
| ^3B1 | 3 | 0.3055478 | 8.31438 | 67059.983 | 97.17 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1997312 | 5.43496 | 43835.934 | 92.97 |
| ^1B2 | 2 | 0.3150310 | 8.57243 | 69141.302 | 91.26 |
| ^1B2 | 3 | 0.3633034 | 9.88599 | 79735.883 | 87.70 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1169181 | 3.18150 | 25660.560 | 99.26 |
| ^3B2 | 2 | 0.2941968 | 8.00550 | 64568.737 | 97.43 |
| ^3B2 | 3 | 0.3055478 | 8.31438 | 67059.983 | 97.17 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2460817 | 6.69622 | 54008.690 | 91.41 |
| ^1A2 | 2 | 0.2479223 | 6.74631 | 54412.652 | 92.25 |
| ^1A2 | 3 | 0.4179186 | 11.37214 | 91722.540 | 12.71 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2423361 | 6.59430 | 53186.620 | 97.19 |
| ^3A2 | 2 | 0.2460398 | 6.69508 | 53999.503 | 96.91 |
| ^3A2 | 3 | 0.3969044 | 10.80032 | 87110.448 | 3.57 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.2528500855
2 ^1A1 -124.2381774469
3 ^1A1 -124.1586626536
1 ^3A1 -124.2687882033
2 ^3A1 -124.2628168462
3 ^3A1 -124.2565935446
1 ^1B1 -124.2991998714
2 ^1B1 -124.1839001293
3 ^1B1 -124.1356276668
1 ^3B1 -124.3820129692
2 ^3B1 -124.2047342663
3 ^3B1 -124.1933833139
1 ^1B2 -124.2991998714
2 ^1B2 -124.1839001293
3 ^1B2 -124.1356276668
1 ^3B2 -124.3820129692
2 ^3B2 -124.2047342663
3 ^3B2 -124.1933833139
1 ^1A2 -124.2528493817
2 ^1A2 -124.2510087989
3 ^1A2 -124.0810124372
1 ^3A2 -124.2565950086
2 ^3A2 -124.2528912435
3 ^3A2 -124.1020266757
Total SCF energy: -124.0552296561
Total RSTAR energy: -124.4989310835
Total CC3 energy: -124.5199695421
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2194787 | 5.97232 | 48169.996 | 83.62 |
| ^1A1 | 2 | 0.2238940 | 6.09247 | 49139.063 | 79.88 |
| ^1A1 | 3 | 0.3291792 | 8.95742 | 72246.486 | 87.96 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2142228 | 5.82930 | 47016.465 | 93.39 |
| ^3A1 | 2 | 0.2188408 | 5.95496 | 48029.998 | 93.05 |
| ^3A1 | 3 | 0.2301480 | 6.26264 | 50511.641 | 98.30 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1951895 | 5.31138 | 42839.137 | 89.54 |
| ^1B1 | 2 | 0.3038318 | 8.26768 | 66683.375 | 82.22 |
| ^1B1 | 3 | 0.3400579 | 9.25345 | 74634.081 | 72.66 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1189305 | 3.23626 | 26102.231 | 98.85 |
| ^3B1 | 2 | 0.2805349 | 7.63374 | 61570.295 | 92.54 |
| ^3B1 | 3 | 0.2950850 | 8.02967 | 64763.667 | 94.47 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1951895 | 5.31138 | 42839.137 | 89.54 |
| ^1B2 | 2 | 0.3038318 | 8.26768 | 66683.375 | 82.22 |
| ^1B2 | 3 | 0.3400579 | 9.25345 | 74634.081 | 72.66 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1189305 | 3.23626 | 26102.231 | 98.85 |
| ^3B2 | 2 | 0.2805349 | 7.63374 | 61570.295 | 92.54 |
| ^3B2 | 3 | 0.2950850 | 8.02967 | 64763.667 | 94.47 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2194791 | 5.97233 | 48170.086 | 81.33 |
| ^1A2 | 2 | 0.2218848 | 6.03779 | 48698.074 | 82.10 |
| ^1A2 | 3 | 0.3622556 | 9.85748 | 79505.912 | 6.71 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2188450 | 5.95508 | 48030.924 | 93.04 |
| ^3A2 | 2 | 0.2206334 | 6.00374 | 48423.425 | 92.59 |
| ^3A2 | 3 | 0.3203871 | 8.71818 | 70316.843 | 2.90 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.3004908892
2 ^1A1 -124.2960754945
3 ^1A1 -124.1907903290
1 ^3A1 -124.3057467616
2 ^3A1 -124.3011287691
3 ^3A1 -124.2898215694
1 ^1B1 -124.3247800712
2 ^1B1 -124.2161377272
3 ^1B1 -124.1799116433
1 ^3B1 -124.4010390271
2 ^3B1 -124.2394346354
3 ^3B1 -124.2248845606
1 ^1B2 -124.3247800712
2 ^1B2 -124.2161377272
3 ^1B2 -124.1799116433
1 ^3B2 -124.4010390271
2 ^3B2 -124.2394346354
3 ^3B2 -124.2248845606
1 ^1A2 -124.3004904800
2 ^1A2 -124.2980847900
3 ^1A2 -124.1577139469
1 ^3A2 -124.3011245473
2 ^3A2 -124.2993361811
3 ^3A2 -124.1995824264
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 108111.572 27175.049
Date and time (Linux) : Wed Jan 22 17:30:00 2020
Host name : nazare070.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 30 hours 1 minute 59 seconds
Total wall time used in DALTON: 7 hours 32 minutes 57 seconds
Date and time (Linux) : Wed Jan 22 17:30:00 2020
Host name : nazare070.cluster
Reference in New Issue Copy Permalink