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BSE-PES/Data/diatomics/BF/QZ/bf_bf-35.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Jan 22 19:59:33 2020
Host name : nazare034.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 3.500
*******************************************************************
*********** 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 1.28408899 Isotope 1
5 : 0.00000000 0.00000000 -2.21591101 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 -2.2159110086
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.2840889914
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 : 1.852120 0.000000
Max interatomic separation is 1.8521 Angstrom ( 3.5000 Bohr)
between atoms 2 and 1, "F " and "B ".
Min YX interatomic separation is 1.8521 Angstrom ( 3.5000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F B 1.852120
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 23.910163 0.000000 1.000000 0.000000
IC 23.910163 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 21136.58 MHz ( 0.705040 cm-1)
@ Nuclear repulsion energy : 12.857142857143 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 0.47724588 1.21303795 4.04625907
Time used in DERHAM is 0.12 seconds
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% )
HERMIT - Megabytes written: 133.668
Time used in TWOINT is 4.28 seconds
Total CPU time used in HERMIT: 4.59 seconds
Total wall time used in HERMIT: 1.16 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-26.383091 -7.695872 -1.624712 -0.784499 -0.445271
-0.251654
Huckel EWMO eigenvalues for symmetry : 2
-0.740164 -0.299736
Huckel EWMO eigenvalues for symmetry : 3
-0.740164 -0.299736
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 19:59:34 2020
Host name : nazare034.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 1.13 seconds
WALL time used in FORMSUP is 0.55 seconds
@ 1 -123.935697274 1.71D+00 -1.24D+02 5 1 1 0
Virial theorem: -V/T = 1.986035
@ MULPOP B 0.75; F -0.75;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -124.012897023 9.09D-01 -7.72D-02 5 1 1 0
Virial theorem: -V/T = 2.015636
@ MULPOP B 0.48; F -0.48;
2 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 3 -124.040805170 1.09D-01 -2.79D-02 5 1 1 0
Virial theorem: -V/T = 2.002812
@ MULPOP B 0.54; F -0.54;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -124.042779445 5.00D-02 -1.97D-03 5 1 1 0
Virial theorem: -V/T = 2.002980
@ MULPOP B 0.54; F -0.54;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -124.043392925 2.30D-02 -6.13D-04 5 1 1 0
Virial theorem: -V/T = 2.003230
@ MULPOP B 0.54; F -0.54;
5 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 6 -124.043554434 5.59D-03 -1.62D-04 5 1 1 0
Virial theorem: -V/T = 2.003181
@ MULPOP B 0.53; F -0.53;
-----------------------------------------------------------------------------
@ 7 -124.043563002 1.03D-03 -8.57D-06 5 1 1 0
Virial theorem: -V/T = 2.003173
@ MULPOP B 0.53; F -0.53;
-----------------------------------------------------------------------------
@ 8 -124.043563157 3.41D-04 -1.55D-07 5 1 1 0
Virial theorem: -V/T = 2.003182
@ MULPOP B 0.53; F -0.53;
-----------------------------------------------------------------------------
@ 9 -124.043563163 2.05D-05 -6.23D-09 5 1 1 0
Virial theorem: -V/T = 2.003177
@ MULPOP B 0.53; F -0.53;
-----------------------------------------------------------------------------
@ 10 -124.043563163 4.57D-06 -6.00D-11 5 1 1 0
Virial theorem: -V/T = 2.003177
@ MULPOP B 0.53; F -0.53;
-----------------------------------------------------------------------------
@ 11 -124.043563163 1.08D-06 -3.27D-12 5 1 1 0
Virial theorem: -V/T = 2.003177
@ MULPOP B 0.53; F -0.53;
-----------------------------------------------------------------------------
@ 12 -124.043563163 3.17D-07 -5.68D-14 5 1 1 0
@ *** DIIS converged in 12 iterations !
@ Converged SCF energy, gradient: -124.043563163377 3.17D-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 -26.22885719 -7.83050248 -1.47074478 -0.64588976 -0.47123513
0.09457200 0.11601919 0.24319844 0.35395111 0.41253785
0.48115639 0.65040801 0.70023878 1.02430678 1.04865006
1.11212066 1.16594591 1.18890681 1.53356039 1.66344150
1.75923002 2.13871330 2.30126434 2.35875018 2.42932077
2 B1 -0.56787447 0.01362468 0.19095415 0.40620721 0.63247829
0.74715845 1.05784171 1.17712359 1.30127435 1.48095510
2.12766321 2.29238130 2.43277563 3.34362872 3.55568426
3.86353447 3.97631431 4.04302076 4.61883033 4.86988866
5.15705249
3 B2 -0.56787447 0.01362468 0.19095415 0.40620721 0.63247829
0.74715845 1.05784171 1.17712359 1.30127435 1.48095510
2.12766321 2.29238130 2.43277563 3.34362872 3.55568426
3.86353447 3.97631431 4.04302076 4.61883033 4.86988866
5.15705249
4 A2 0.35395111 1.04865006 1.16594591 1.75923002 2.35875018
3.33146807 3.35163255 3.89339070 4.74525541 4.97588618
5.45712739 12.04617647 12.05209321 15.07064571 15.35089514
31.47559203
E(LUMO) : 0.01362468 au (symmetry 3)
- E(HOMO) : -0.47123513 au (symmetry 1)
------------------------------------------
gap : 0.48485980 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 2.545 0.904
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -124.043563163377
@ Nuclear repulsion: 12.857142857143
@ Electronic energy: -136.900706020520
@ Final gradient norm: 0.000000317221
Date and time (Linux) : Wed Jan 22 19:59:35 2020
Host name : nazare034.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 0.9979 -0.0026 -0.0012 0.0055 0.0632 -0.1401
2 B :s -0.0000 -0.0123 0.0608 -0.7041 0.7685 0.6398 -0.8158
3 B :s -0.0000 -0.0104 -0.0061 -0.0731 -0.0158 1.8086 -4.2889
4 B :s 0.0000 0.0226 -0.0004 0.1106 0.0584 -2.1330 4.9428
5 B :s 0.0001 0.0034 -0.0006 0.1622 0.0399 -3.0521 7.6832
6 B :pz 0.0001 0.0298 0.0514 -0.1095 -0.4163 0.4793 0.3906
7 B :pz -0.0001 -0.0165 0.0012 -0.0137 0.0119 0.3937 0.1056
8 B :pz 0.0001 -0.0194 -0.0185 0.0571 0.0046 -1.8661 -0.5393
9 B :pz -0.0000 -0.0073 -0.0065 0.0397 0.0688 1.0707 0.2216
10 B :dxx -0.0000 0.0012 -0.0003 0.0031 0.0022 -0.0725 0.1871
11 B :dyy -0.0000 0.0012 -0.0003 0.0031 0.0022 -0.0725 0.1871
12 B :dzz 0.0000 0.0012 0.0021 0.0010 -0.0012 -0.0891 0.1691
13 B :dxx 0.0000 -0.0037 -0.0040 -0.0124 -0.0028 0.5954 -1.4728
14 B :dyy 0.0000 -0.0037 -0.0040 -0.0124 -0.0028 0.5954 -1.4728
15 B :dzz -0.0001 -0.0040 0.0006 -0.0384 -0.0344 0.6592 -1.3793
16 B :dxx -0.0000 -0.0006 -0.0037 -0.0148 -0.0073 0.6286 -1.4397
17 B :dyy -0.0000 -0.0006 -0.0037 -0.0148 -0.0073 0.6286 -1.4397
18 B :dzz 0.0000 -0.0005 0.0021 -0.0113 -0.0175 0.5431 -1.6095
19 B :fxxz 0.0000 0.0009 -0.0001 0.0002 0.0002 0.0103 0.0019
20 B :fyyz 0.0000 0.0009 -0.0001 0.0002 0.0002 0.0103 0.0019
22 B :fxxz -0.0000 0.0009 0.0004 -0.0028 0.0024 0.1908 0.0578
23 B :fyyz -0.0000 0.0009 0.0004 -0.0028 0.0024 0.1908 0.0578
24 B :fzzz -0.0000 0.0009 0.0026 -0.0061 -0.0004 0.1846 0.0410
25 B :g500 -0.0000 0.0002 0.0001 0.0005 0.0002 -0.0236 0.0620
26 B :g500 -0.0000 0.0004 0.0002 0.0009 0.0004 -0.0472 0.1240
27 B :g500 0.0000 0.0005 0.0002 0.0021 0.0013 -0.0533 0.1161
28 B :g500 -0.0000 0.0002 0.0001 0.0005 0.0002 -0.0236 0.0620
29 B :g500 0.0000 0.0005 0.0002 0.0021 0.0013 -0.0533 0.1161
30 B :g500 0.0000 0.0003 0.0005 0.0012 0.0008 -0.0301 0.0535
31 F :s 1.0017 -0.0000 -0.0076 0.0006 0.0004 -0.0079 -0.0082
32 F :s 0.0065 0.0002 0.9429 0.1366 -0.0139 -0.1665 -0.1500
33 F :s -0.0001 0.0002 0.0073 0.0012 -0.0008 0.0723 0.0658
34 F :s -0.0023 -0.0005 -0.0109 0.0009 0.0013 0.0221 -0.0414
35 F :s -0.0028 0.0000 0.0075 0.0478 -0.0010 -0.5043 -0.2363
36 F :pz -0.0035 -0.0004 -0.0212 0.6617 0.5498 0.2657 0.0924
37 F :pz 0.0018 0.0002 0.0058 -0.0069 -0.0022 0.0009 -0.0427
38 F :pz 0.0019 -0.0006 -0.0261 -0.0052 -0.0136 0.0040 0.1860
39 F :pz 0.0008 -0.0000 0.0045 0.0203 0.0465 0.0576 -0.1592
46 F :dxx 0.0002 0.0000 0.0042 0.0007 0.0007 0.0583 0.0415
47 F :dyy 0.0002 0.0000 0.0042 0.0007 0.0007 0.0583 0.0415
48 F :dzz 0.0002 0.0002 0.0077 -0.0114 -0.0064 0.0527 0.0434
52 F :fxxz -0.0001 0.0001 0.0025 0.0004 0.0017 0.0005 -0.0177
53 F :fyyz -0.0001 0.0001 0.0025 0.0004 0.0017 0.0005 -0.0177
54 F :fzzz -0.0001 0.0000 0.0018 0.0023 0.0028 0.0008 -0.0187
Orbital 8 9 10 11 12 13 14
1 B :s 0.0138 -0.0000 0.1578 -0.2948 0.0259 0.0287 0.1744
2 B :s 0.3075 -0.0000 0.3775 -0.8231 0.0892 0.2709 0.9752
3 B :s 0.4080 -0.0000 5.4825 -9.9022 1.1741 1.2182 5.4413
4 B :s 0.0415 0.0000 -9.1579 15.0122 -1.5758 -3.8293 -11.7441
5 B :s -1.5889 -0.0000 -4.8609 9.8033 -1.2498 1.7934 -1.5350
6 B :pz 0.7330 -0.0000 -0.2333 -0.3846 -1.1487 0.4613 0.1414
7 B :pz -0.9428 -0.0000 0.3265 0.1108 -2.9510 0.8143 1.4915
8 B :pz 4.5897 0.0000 -1.7231 -0.7522 12.8679 -4.3349 -7.9189
9 B :pz -1.9528 0.0000 -0.1743 -0.1623 -1.0730 0.9548 -0.1777
10 B :dxx -0.0114 -0.1286 -0.1757 0.4478 -0.0813 -0.1055 -0.2327
11 B :dyy -0.0114 0.1286 -0.1757 0.4478 -0.0813 -0.1055 -0.2327
12 B :dzz -0.0153 0.0000 -0.3340 0.3502 0.0631 0.0978 -0.2145
13 B :dxx 0.1159 0.7323 1.5327 -3.5064 0.6255 0.7568 1.8462
14 B :dyy 0.1159 -0.7323 1.5327 -3.5064 0.6255 0.7568 1.8462
15 B :dzz 0.1190 -0.0000 2.4455 -2.9360 -0.2942 -0.4388 1.7309
16 B :dxx 0.2662 -0.6592 1.7783 -2.6335 0.2123 -0.3521 0.7566
17 B :dyy 0.2662 0.6592 1.7783 -2.6335 0.2123 -0.3521 0.7566
18 B :dzz 0.2143 0.0000 0.2816 -3.6191 1.0539 0.0144 -0.8569
19 B :fxxz -0.0212 -0.0006 -0.0015 -0.0041 -0.0586 0.0115 0.0219
20 B :fyyz -0.0212 0.0006 -0.0015 -0.0041 -0.0586 0.0115 0.0219
21 B :fzzz -0.0236 0.0000 0.0113 0.0063 -0.0578 0.0270 0.0332
22 B :fxxz -0.4377 0.0004 0.1618 0.0515 -1.3124 0.4039 0.6185
23 B :fyyz -0.4377 -0.0004 0.1618 0.0515 -1.3124 0.4039 0.6185
24 B :fzzz -0.4452 -0.0000 0.0658 -0.0116 -1.3365 0.2574 0.5078
25 B :g500 -0.0036 -0.0616 -0.0499 0.1511 -0.0342 -0.0443 -0.0760
26 B :g500 -0.0073 0.0000 -0.0997 0.3023 -0.0683 -0.0886 -0.1520
27 B :g500 -0.0079 -0.0611 -0.1739 0.2550 0.0057 0.0086 -0.1496
28 B :g500 -0.0036 0.0616 -0.0499 0.1511 -0.0342 -0.0443 -0.0760
29 B :g500 -0.0079 0.0611 -0.1739 0.2550 0.0057 0.0086 -0.1496
30 B :g500 -0.0053 0.0000 -0.1280 0.1029 0.0356 0.0460 -0.0701
31 F :s 0.0143 -0.0000 0.0039 0.0059 -0.0085 -0.0580 0.1307
32 F :s -0.0023 -0.0000 0.1832 0.1573 -0.0936 -0.0573 0.1714
33 F :s -0.1429 -0.0000 -0.0481 -0.0826 0.0964 0.5844 -1.6271
34 F :s -0.0065 0.0000 -0.4138 -0.3790 0.2206 -0.2385 -1.7911
35 F :s 0.5550 -0.0000 2.2578 2.1986 -1.8945 -1.3970 12.7074
36 F :pz 0.3446 -0.0000 -0.0167 -0.0347 0.0402 0.3992 0.1163
37 F :pz 0.0584 0.0000 -0.0963 -0.1394 -0.0125 -0.5591 -0.4482
38 F :pz -0.2774 -0.0000 0.5444 0.6358 0.0657 2.6510 1.9917
39 F :pz 0.3541 0.0000 -1.0713 -0.9559 0.3452 -2.2476 -3.3528
40 F :dxx -0.0055 -0.0004 0.0004 -0.0014 0.0037 0.0223 -0.0478
41 F :dyy -0.0055 0.0004 0.0004 -0.0014 0.0037 0.0223 -0.0478
42 F :dzz -0.0044 0.0000 -0.0032 -0.0019 0.0010 0.0189 -0.0541
43 F :dxx -0.0111 -0.0008 -0.0063 -0.0081 0.0082 0.0382 -0.1193
44 F :dyy -0.0111 0.0008 -0.0063 -0.0081 0.0082 0.0382 -0.1193
45 F :dzz -0.0081 0.0000 0.0015 -0.0037 0.0045 0.0450 -0.1152
46 F :dxx -0.1056 -0.0014 -0.1332 -0.1436 0.1006 0.3207 -1.4772
47 F :dyy -0.1056 0.0014 -0.1332 -0.1436 0.1006 0.3207 -1.4772
48 F :dzz -0.0831 -0.0000 -0.0791 -0.1008 0.1473 0.4483 -1.4111
49 F :fxxz 0.0014 0.0001 -0.0042 -0.0030 -0.0015 -0.0140 -0.0073
50 F :fyyz 0.0014 -0.0001 -0.0042 -0.0030 -0.0015 -0.0140 -0.0073
51 F :fzzz 0.0013 0.0000 -0.0031 -0.0022 -0.0014 -0.0124 -0.0054
52 F :fxxz 0.0277 0.0004 -0.0518 -0.0593 -0.0158 -0.2675 -0.1845
53 F :fyyz 0.0277 -0.0004 -0.0518 -0.0593 -0.0158 -0.2675 -0.1845
54 F :fzzz 0.0278 0.0000 -0.0555 -0.0652 -0.0138 -0.2770 -0.1949
55 F :g500 -0.0017 -0.0001 0.0008 -0.0003 0.0013 0.0083 -0.0159
56 F :g500 -0.0035 -0.0000 0.0015 -0.0006 0.0026 0.0166 -0.0319
57 F :g500 -0.0031 -0.0002 -0.0028 -0.0016 0.0027 0.0127 -0.0368
58 F :g500 -0.0017 0.0001 0.0008 -0.0003 0.0013 0.0083 -0.0159
59 F :g500 -0.0031 0.0002 -0.0028 -0.0016 0.0027 0.0127 -0.0368
60 F :g500 -0.0017 0.0000 -0.0025 -0.0014 -0.0000 0.0044 -0.0200
Orbital 15
10 B :dxx -0.3507
11 B :dyy 0.3507
13 B :dxx 2.4620
14 B :dyy -2.4620
16 B :dxx -0.5856
17 B :dyy 0.5856
22 B :fxxz 0.0223
23 B :fyyz -0.0223
25 B :g500 -0.1858
27 B :g500 -0.1872
28 B :g500 0.1858
29 B :g500 0.1872
46 F :dxx 0.0117
47 F :dyy -0.0117
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :px -0.0912 -0.7650 0.5493 -0.1288 1.3736 -0.0870 -0.0395
2 B :px -0.0033 -0.1044 -0.8961 -0.1473 2.4772 -0.0417 0.0153
3 B :px 0.0307 0.5674 4.3958 0.7086 -10.9390 0.1660 -0.0059
4 B :px -0.0067 -0.4819 -1.9501 -0.2042 1.1099 -0.4109 -0.0734
5 B :dxz -0.0034 0.0090 0.0087 -0.2757 -0.0233 0.0173 -0.6721
6 B :dxz -0.0050 -0.0558 -0.0381 1.5733 0.1582 -0.1847 4.7359
7 B :dxz -0.0235 0.0473 0.0108 -1.4578 -0.1938 -0.6027 -1.2875
8 B :fxxx -0.0002 -0.0042 -0.0228 -0.0038 0.0550 -0.0026 0.0017
9 B :fxyy -0.0002 -0.0042 -0.0228 -0.0038 0.0550 -0.0026 0.0017
10 B :fxzz -0.0015 -0.0032 -0.0230 -0.0050 0.0514 0.0023 -0.0087
11 B :fxxx -0.0021 -0.0593 -0.4274 -0.0758 1.1361 -0.0162 -0.0272
12 B :fxyy -0.0021 -0.0593 -0.4274 -0.0758 1.1361 -0.0162 -0.0272
13 B :fxzz -0.0097 -0.0540 -0.4324 -0.0678 1.1479 -0.0663 0.0941
14 B :g500 -0.0001 0.0046 0.0035 -0.1315 -0.0125 0.0153 -0.3542
15 B :g500 -0.0001 0.0046 0.0035 -0.1315 -0.0125 0.0153 -0.3542
16 B :g500 -0.0016 0.0050 0.0036 -0.1310 -0.0126 0.0136 -0.3582
17 F :px -0.9414 0.1827 -0.0060 0.2233 0.0262 -0.4422 -0.2125
18 F :px 0.0051 0.0250 0.0354 -0.0233 0.0417 0.8640 0.0994
19 F :px 0.0158 -0.1232 -0.1689 0.1439 -0.1838 -3.9900 -0.4038
20 F :px -0.0530 0.0957 0.0753 0.1960 0.2315 2.2720 0.4835
22 F :dxz 0.0024 0.0010 -0.0013 0.0024 0.0010 0.0033 -0.0104
23 F :dxz 0.0121 0.0043 -0.0052 -0.0032 -0.0028 0.0104 -0.0829
24 F :fxxx -0.0007 0.0008 0.0010 -0.0014 0.0006 0.0187 -0.0001
25 F :fxyy -0.0007 0.0008 0.0010 -0.0014 0.0006 0.0187 -0.0001
26 F :fxzz -0.0008 0.0007 0.0007 -0.0004 0.0014 0.0175 0.0033
27 F :fxxx -0.0018 0.0131 0.0172 -0.0147 0.0196 0.4103 0.0402
28 F :fxyy -0.0018 0.0131 0.0172 -0.0147 0.0196 0.4103 0.0402
29 F :fxzz -0.0038 0.0131 0.0199 -0.0211 0.0160 0.4137 0.0256
Orbital 8 9 10 11
1 B :px 0.0000 -0.0836 -1.1298 0.1304
2 B :px -0.0000 -0.0581 2.1299 0.0018
3 B :px 0.0000 0.1835 -10.0697 -0.0144
4 B :px -0.0000 0.1435 1.2648 -0.1267
5 B :dxz 0.0000 0.2141 -0.0115 -0.0421
6 B :dxz 0.0000 -1.4862 0.0309 -0.2191
7 B :dxz 0.0000 0.6582 -0.0831 -0.4239
8 B :fxxx -0.0256 0.0181 0.0731 -0.0140
9 B :fxyy 0.0768 0.0181 0.0731 -0.0140
10 B :fxzz -0.0000 -0.0703 0.0840 0.0530
11 B :fxxx 0.2173 -0.1713 1.4931 0.0451
12 B :fxyy -0.6518 -0.1713 1.4931 0.0451
13 B :fxzz -0.0000 0.6826 1.4057 -0.5563
14 B :g500 0.0005 0.1114 -0.0017 -0.0324
15 B :g500 -0.0015 0.1114 -0.0017 -0.0324
16 B :g500 -0.0000 0.1114 -0.0011 0.0295
17 F :px -0.0000 -0.0858 -0.0297 0.0128
18 F :px -0.0000 -0.0503 -0.0059 0.1934
19 F :px -0.0000 0.2197 0.0236 -0.9008
20 F :px -0.0000 -0.5591 0.1280 0.8496
22 F :dxz 0.0000 -0.0101 -0.0072 -0.1268
23 F :dxz 0.0000 -0.1261 -0.0545 -1.2090
27 F :fxxx 0.0009 -0.0158 -0.0025 0.0933
28 F :fxyy -0.0026 -0.0158 -0.0025 0.0933
29 F :fxzz 0.0000 -0.0374 -0.0054 0.0857
30 F :g500 -0.0000 -0.0004 0.0010 0.0254
31 F :g500 0.0001 -0.0004 0.0010 0.0254
32 F :g500 -0.0000 0.0005 0.0011 0.0245
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :py -0.0912 -0.7650 0.5493 -0.1288 1.3736 -0.0870 -0.0395
2 B :py -0.0033 -0.1044 -0.8961 -0.1473 2.4772 -0.0417 0.0153
3 B :py 0.0307 0.5674 4.3958 0.7086 -10.9390 0.1660 -0.0059
4 B :py -0.0067 -0.4819 -1.9501 -0.2042 1.1099 -0.4109 -0.0734
5 B :dyz -0.0034 0.0090 0.0087 -0.2757 -0.0233 0.0173 -0.6721
6 B :dyz -0.0050 -0.0558 -0.0381 1.5733 0.1582 -0.1847 4.7359
7 B :dyz -0.0235 0.0473 0.0108 -1.4578 -0.1938 -0.6027 -1.2875
8 B :fxxy -0.0002 -0.0042 -0.0228 -0.0038 0.0550 -0.0026 0.0017
9 B :fyyy -0.0002 -0.0042 -0.0228 -0.0038 0.0550 -0.0026 0.0017
10 B :fyzz -0.0015 -0.0032 -0.0230 -0.0050 0.0514 0.0023 -0.0087
11 B :fxxy -0.0021 -0.0593 -0.4274 -0.0758 1.1361 -0.0162 -0.0272
12 B :fyyy -0.0021 -0.0593 -0.4274 -0.0758 1.1361 -0.0162 -0.0272
13 B :fyzz -0.0097 -0.0540 -0.4324 -0.0678 1.1479 -0.0663 0.0941
14 B :g500 -0.0001 0.0046 0.0035 -0.1315 -0.0125 0.0153 -0.3542
15 B :g500 -0.0001 0.0046 0.0035 -0.1315 -0.0125 0.0153 -0.3542
16 B :g500 -0.0016 0.0050 0.0036 -0.1310 -0.0126 0.0136 -0.3582
17 F :py -0.9414 0.1827 -0.0060 0.2233 0.0262 -0.4422 -0.2125
18 F :py 0.0051 0.0250 0.0354 -0.0233 0.0417 0.8640 0.0994
19 F :py 0.0158 -0.1232 -0.1689 0.1439 -0.1838 -3.9900 -0.4038
20 F :py -0.0530 0.0957 0.0753 0.1960 0.2315 2.2720 0.4835
22 F :dyz 0.0024 0.0010 -0.0013 0.0024 0.0010 0.0033 -0.0104
23 F :dyz 0.0121 0.0043 -0.0052 -0.0032 -0.0028 0.0104 -0.0829
24 F :fxxy -0.0007 0.0008 0.0010 -0.0014 0.0006 0.0187 -0.0001
25 F :fyyy -0.0007 0.0008 0.0010 -0.0014 0.0006 0.0187 -0.0001
26 F :fyzz -0.0008 0.0007 0.0007 -0.0004 0.0014 0.0175 0.0033
27 F :fxxy -0.0018 0.0131 0.0172 -0.0147 0.0196 0.4103 0.0402
28 F :fyyy -0.0018 0.0131 0.0172 -0.0147 0.0196 0.4103 0.0402
29 F :fyzz -0.0038 0.0131 0.0199 -0.0211 0.0160 0.4137 0.0256
Orbital 8 9 10 11
1 B :py 0.0000 -0.0836 -1.1298 0.1304
2 B :py -0.0000 -0.0581 2.1299 0.0018
3 B :py -0.0000 0.1835 -10.0697 -0.0144
4 B :py -0.0000 0.1435 1.2648 -0.1267
5 B :dyz -0.0000 0.2141 -0.0115 -0.0421
6 B :dyz 0.0000 -1.4862 0.0309 -0.2191
7 B :dyz 0.0000 0.6582 -0.0831 -0.4239
8 B :fxxy 0.0768 0.0181 0.0731 -0.0140
9 B :fyyy -0.0256 0.0181 0.0731 -0.0140
10 B :fyzz -0.0000 -0.0703 0.0840 0.0530
11 B :fxxy -0.6518 -0.1713 1.4931 0.0451
12 B :fyyy 0.2173 -0.1713 1.4931 0.0451
13 B :fyzz 0.0000 0.6826 1.4057 -0.5563
14 B :g500 -0.0015 0.1114 -0.0017 -0.0324
15 B :g500 0.0005 0.1114 -0.0017 -0.0324
16 B :g500 -0.0000 0.1114 -0.0011 0.0295
17 F :py -0.0000 -0.0858 -0.0297 0.0128
18 F :py -0.0000 -0.0503 -0.0059 0.1934
19 F :py -0.0000 0.2197 0.0236 -0.9008
20 F :py -0.0000 -0.5591 0.1280 0.8496
22 F :dyz -0.0000 -0.0101 -0.0072 -0.1268
23 F :dyz 0.0000 -0.1261 -0.0545 -1.2090
27 F :fxxy -0.0026 -0.0158 -0.0025 0.0933
28 F :fyyy 0.0009 -0.0158 -0.0025 0.0933
29 F :fyzz 0.0000 -0.0374 -0.0054 0.0857
30 F :g500 0.0001 -0.0004 0.0010 0.0254
31 F :g500 -0.0000 -0.0004 0.0010 0.0254
32 F :g500 0.0000 0.0005 0.0011 0.0245
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :dxy -0.2573 0.7014 0.0349 -0.0385 1.6147 0.0000 0.0141
2 B :dxy 1.4645 -4.9241 -0.2476 0.1792 -7.0187 0.0000 -0.0617
3 B :dxy -1.3183 1.1713 0.0322 -0.1503 0.8583 0.0000 0.0238
4 B :fxyz -0.0012 0.0022 -0.1189 0.0271 0.0106 0.0000 0.0717
5 B :fxyz 0.0008 -0.0447 1.0041 -0.3962 -0.0161 0.0000 -0.0220
6 B :g500 -0.1231 0.3715 0.0186 -0.0233 0.7288 -0.2887 -0.0999
7 B :g500 -0.1231 0.3715 0.0186 -0.0233 0.7288 0.2887 -0.0999
8 B :g500 -0.1222 0.3744 0.0243 0.0233 0.7287 -0.0000 0.6384
10 F :dxy -0.0016 -0.0017 0.0136 0.0949 0.0025 0.0000 -0.0188
11 F :dxy -0.0027 -0.0234 0.2045 1.0511 0.0359 -0.0000 -0.1425
12 F :fxyz 0.0001 0.0000 -0.0008 -0.0000 -0.0002 -0.0000 0.0224
13 F :fxyz 0.0008 0.0020 -0.0026 0.0001 0.0046 -0.0000 -0.1854
14 F :g500 -0.0002 0.0005 -0.0040 -0.0230 -0.0011 -0.0001 -0.0015
15 F :g500 -0.0002 0.0005 -0.0040 -0.0230 -0.0011 0.0001 -0.0015
16 F :g500 -0.0005 0.0007 -0.0043 -0.0225 -0.0003 -0.0000 0.0045
Orbital 8 9 10
1 B :dxy 0.0125 -0.1008 0.3304
2 B :dxy -0.1174 0.0772 5.5568
3 B :dxy 0.0219 -0.0077 -0.5129
4 B :fxyz -1.1950 -0.0981 -0.0189
5 B :fxyz 0.5732 0.1600 0.0205
6 B :g500 0.0084 -0.0247 -0.7040
7 B :g500 0.0084 -0.0247 -0.7040
8 B :g500 0.0422 0.1764 -0.6900
9 F :dxy -0.0021 -0.0225 0.0003
10 F :dxy -0.0188 -0.0179 -0.0013
11 F :dxy -0.0740 0.0205 -0.0137
12 F :fxyz 0.0054 -0.0900 -0.0066
13 F :fxyz -0.0579 1.0276 0.0752
14 F :g500 -0.0006 -0.0158 0.0005
15 F :g500 -0.0006 -0.0158 0.0005
16 F :g500 -0.0017 -0.0148 -0.0010
Total CPU time used in SIRIUS : 2.64 seconds
Total wall time used in SIRIUS : 0.93 seconds
Date and time (Linux) : Wed Jan 22 19:59:35 2020
Host name : nazare034.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 : -124.4781519152496116
Iter. 1: Coupled cluster CC2 energy : -124.4773910260439749
Iter. 2: Coupled cluster CC2 energy : -124.4853081919842879
Iter. 3: Coupled cluster CC2 energy : -124.4897579957450233
Iter. 4: Coupled cluster CC2 energy : -124.4912966747249925
Iter. 5: Coupled cluster CC2 energy : -124.4917236965279130
Iter. 6: Coupled cluster CC2 energy : -124.4920001490126964
Iter. 7: Coupled cluster CC2 energy : -124.4920883460656000
Iter. 8: Coupled cluster CC2 energy : -124.4920807982765325
Iter. 9: Coupled cluster CC2 energy : -124.4920786172047826
Iter. 10: Coupled cluster CC2 energy : -124.4920770563382035
Iter. 11: Coupled cluster CC2 energy : -124.4920765269822311
Iter. 12: Coupled cluster CC2 energy : -124.4920753647910914
Iter. 13: Coupled cluster CC2 energy : -124.4920749201906460
Iter. 14: Coupled cluster CC2 energy : -124.4920742824829603
Iter. 15: Coupled cluster CC2 energy : -124.4920740712844207
Iter. 16: Coupled cluster CC2 energy : -124.4920739653137645
Iter. 17: Coupled cluster CC2 energy : -124.4920739783982953
Iter. 18: Coupled cluster CC2 energy : -124.4920739861443906
CC2 energy converged to within 0.10D-07 is -124.492073986144
Final 2-norm of the CC vector function: 1.16575498D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0435631634
Total MP2 energy: -124.4781519152
Total CC2 energy: -124.4920739861
+--------------------------------------------+
! 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.276
Start vector guessed from diagonal
... selected element no.307
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1837071226 4.9989250963
2 0.1854916507 5.0474845736
3 0.3131242597 8.5205445368
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.308366863504119
@@ 1 2 -124.306582335492365
@@ 1 3 -124.178949726421408
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.1400 %
Double Excitation Contribution : 13.8600 %
||T1||/||T2|| : 2.4930
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 | | 0.623681 |
| 3 3 | 1 1 | 307 | | 0.623681 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.107219 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.181727 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.107219 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9132
Printed all single excitations greater than 0.185623
Printed all double excitations greater than 0.074458
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.0475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8675 %
Double Excitation Contribution : 11.1325 %
||T1||/||T2|| : 2.8254
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 | | -0.642811 |
| 3 3 | 1 1 | 307 | | 0.642811 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 5 | 276 223 | 38173 | -0.071840 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | 47194 | 0.071840 |
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.109668 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.109668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9278
Printed all single excitations greater than 0.188539
Printed all double excitations greater than 0.066731
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5205 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1493 %
Double Excitation Contribution : 6.8507 %
||T1||/||T2|| : 3.6874
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 | | 0.865567 |
| 1 1 | 2 5 | 222 | | 0.221027 |
| 1 1 | 3 5 | 223 | | 0.263483 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 221 166 | 24476 | 0.067476 |
| 1 1 1 1 | 3 1 5 4 | 223 166 | 24919 | 0.074007 |
| 2 1 2 1 | 1 1 1 4 | 276 166 | 38116 | -0.072021 |
| 3 1 3 1 | 1 1 1 4 | 307 166 | 47137 | -0.072021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9423
Printed all single excitations greater than 0.193028
Printed all double excitations greater than 0.052348
--------------------------
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.276
Start vector guessed from diagonal
... selected element no.307
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1818373049 4.9480447685
2 0.1854323344 5.0458704965
3 0.2180577597 5.9336534805
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.310236681200720
@@ 1 2 -124.306641651735603
@@ 1 3 -124.274016226395062
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6434 %
Double Excitation Contribution (+/-): 2.2640 % / 2.0925 %
||T1||/||T2|| : 4.6855
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 | | 0.665552 |
| 3 3 | 1 1 | 307 | | 0.665552 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.086616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9452
Printed all single excitations greater than 0.195595
Printed all double excitations greater than 0.041745
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.0459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3806 %
Double Excitation Contribution (+/-): 1.4352 % / 3.1842 %
||T1||/||T2|| : 4.5440
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 | | -0.666119 |
| 3 3 | 1 1 | 307 | | 0.666119 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | 0.095944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9469
Printed all single excitations greater than 0.195326
Printed all double excitations greater than 0.042986
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.9337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9530 %
Double Excitation Contribution (+/-): 0.3152 % / 0.7318 %
||T1||/||T2|| : 9.7217
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 | | 0.742072 |
| 1 1 | 2 5 | 222 | | 0.435080 |
| 1 1 | 3 5 | 223 | | 0.483899 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 276 166 | (-) 38116 | -0.023131 |
| 3 1 3 1 | 1 1 1 4 | 307 166 | (-) 47137 | -0.023131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.198950
Printed all double excitations greater than 0.020465
*******************************************************************************
--------------------------
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. 94
Start vector guessed from diagonal
... selected element no.126
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1829462999 4.9782220566
2 0.2838942890 7.7251565717
3 0.3482802532 9.4771877820
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.309127686235840
@@ 2 2 -124.208179697191113
@@ 2 3 -124.143793732965150
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1454 %
Double Excitation Contribution : 7.8546 %
||T1||/||T2|| : 3.4251
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 | | 0.253535 |
| 2 1 | 1 5 | 125 | | 0.883963 |
| 2 1 | 2 5 | 126 | | -0.236544 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 24 30 5 3 | 148 140 | 31562 | 0.073002 |
| 2 1 1 1 | 26 30 5 3 | 150 140 | 31564 | 0.077510 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.073840 |
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.058270 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | -0.083237 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.191985
Printed all double excitations greater than 0.056052
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0643 %
Double Excitation Contribution : 9.9357 %
||T1||/||T2|| : 3.0108
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 | | 0.761928 |
| 1 2 | 2 1 | 157 | | 0.420029 |
| 1 2 | 3 1 | 158 | | 0.347609 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 24 13 1 5 | 24 233 | 52456 | 0.079360 |
| 2 1 1 1 | 26 13 1 5 | 26 233 | 52458 | 0.074073 |
| 2 1 1 1 | 17 13 3 5 | 79 233 | 52511 | -0.110794 |
| 2 1 1 1 | 17 13 4 5 | 110 233 | 52542 | -0.094046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.189804
Printed all double excitations greater than 0.063042
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7660 %
Double Excitation Contribution : 7.2340 %
||T1||/||T2|| : 3.5810
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 | | 0.875878 |
| 2 1 | 2 4 | 95 | | -0.209595 |
| 2 1 | 1 5 | 125 | | -0.296609 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.087018 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.071970 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.069044 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.057245 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.076947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.192630
Printed all double excitations greater than 0.053792
*******************************************************************************
--------------------------
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. 94
Start vector guessed from diagonal
... selected element no.126
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1079934697 2.9386517955
2 0.2667562289 7.2588062362
3 0.2761337875 7.5139825844
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.384080516470519
@@ 2 2 -124.225317757199676
@@ 2 3 -124.215940198667511
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9387 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1604 %
Double Excitation Contribution (+/-): 0.2036 % / 0.6360 %
||T1||/||T2|| : 10.8676
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 | | 0.917206 |
| 2 1 | 2 5 | 126 | | -0.323110 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.021946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.199159
Printed all double excitations greater than 0.018326
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2588 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9760 %
Double Excitation Contribution (+/-): 0.7777 % / 2.2463 %
||T1||/||T2|| : 5.6629
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 | | -0.567247 |
| 1 2 | 2 1 | 157 | | -0.304676 |
| 1 2 | 3 1 | 158 | | -0.279037 |
| 2 1 | 1 4 | 94 | | 0.632540 |
| 2 1 | 2 4 | 95 | | -0.203851 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 13 3 5 | 79 233 | (-) 52511 | -0.036817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.196953
Printed all double excitations greater than 0.034779
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6777 %
Double Excitation Contribution (+/-): 0.8150 % / 2.5073 %
||T1||/||T2|| : 5.3944
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 | | 0.575774 |
| 1 2 | 2 1 | 157 | | 0.330224 |
| 1 2 | 3 1 | 158 | | 0.268081 |
| 2 1 | 1 4 | 94 | | 0.619910 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 13 3 5 | 79 233 | (-) 52511 | 0.041348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9479
Printed all single excitations greater than 0.196650
Printed all double excitations greater than 0.036454
*******************************************************************************
--------------------------
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. 94
Start vector guessed from diagonal
... selected element no.126
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1829462999 4.9782220566
2 0.2838942890 7.7251565717
3 0.3482802532 9.4771877820
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.309127686235854
@@ 3 2 -124.208179697191085
@@ 3 3 -124.143793732965165
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1454 %
Double Excitation Contribution : 7.8546 %
||T1||/||T2|| : 3.4251
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 | | 0.253535 |
| 3 1 | 1 5 | 125 | | 0.883963 |
| 3 1 | 2 5 | 126 | | -0.236544 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 24 30 5 3 | 148 140 | 31562 | 0.073002 |
| 3 1 1 1 | 26 30 5 3 | 150 140 | 31564 | 0.077510 |
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.083237 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.058270 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | -0.073840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.191985
Printed all double excitations greater than 0.056052
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0643 %
Double Excitation Contribution : 9.9357 %
||T1||/||T2|| : 3.0108
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 | | 0.761928 |
| 1 3 | 2 1 | 173 | | 0.420029 |
| 1 3 | 3 1 | 174 | | 0.347609 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 16 37 2 5 | 47 257 | 57903 | -0.094046 |
| 3 1 1 1 | 16 37 3 5 | 78 257 | 57934 | -0.110794 |
| 1 1 3 1 | 47 36 1 5 | 218 256 | 57848 | 0.079360 |
| 1 1 3 1 | 49 36 1 5 | 220 256 | 57850 | 0.074073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.189804
Printed all double excitations greater than 0.063042
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7660 %
Double Excitation Contribution : 7.2340 %
||T1||/||T2|| : 3.5810
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 | | 0.875878 |
| 3 1 | 2 4 | 95 | | -0.209595 |
| 3 1 | 1 5 | 125 | | -0.296609 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.071970 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.087018 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.069044 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.057245 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.076947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.192630
Printed all double excitations greater than 0.053792
*******************************************************************************
--------------------------
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. 94
Start vector guessed from diagonal
... selected element no.126
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1079934697 2.9386517955
2 0.2667562289 7.2588062362
3 0.2761337875 7.5139825844
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.384080516470533
@@ 3 2 -124.225317757199662
@@ 3 3 -124.215940198667496
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9387 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1604 %
Double Excitation Contribution (+/-): 0.2036 % / 0.6360 %
||T1||/||T2|| : 10.8676
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 | | 0.917206 |
| 3 1 | 2 5 | 126 | | -0.323110 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | 0.021946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.199159
Printed all double excitations greater than 0.018326
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2588 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9760 %
Double Excitation Contribution (+/-): 0.7777 % / 2.2463 %
||T1||/||T2|| : 5.6629
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 | | -0.567247 |
| 1 3 | 2 1 | 173 | | -0.304676 |
| 1 3 | 3 1 | 174 | | -0.279037 |
| 3 1 | 1 4 | 94 | | 0.632540 |
| 3 1 | 2 4 | 95 | | -0.203851 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 16 37 3 5 | 78 257 | (-) 57934 | -0.036817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.196953
Printed all double excitations greater than 0.034779
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6777 %
Double Excitation Contribution (+/-): 0.8150 % / 2.5073 %
||T1||/||T2|| : 5.3944
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 | | 0.575774 |
| 1 3 | 2 1 | 173 | | 0.330224 |
| 1 3 | 3 1 | 174 | | 0.268081 |
| 3 1 | 1 4 | 94 | | 0.619910 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 16 37 3 5 | 78 257 | (-) 57934 | 0.041348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9479
Printed all single excitations greater than 0.196650
Printed all double excitations greater than 0.036454
*******************************************************************************
--------------------------
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. 81
Start vector guessed from diagonal
... selected element no.112
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 0.1854903760 5.0474498879
2 0.1874405931 5.1005179946
3 0.4306882439 11.7196232807
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.306583610171259
@@ 4 2 -124.304633393072734
@@ 4 3 -124.061385742201182
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.7295 %
Double Excitation Contribution : 13.2705 %
||T1||/||T2|| : 2.5565
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 | | 0.635040 |
| 3 2 | 1 1 | 81 | | 0.635028 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.104462 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.104463 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.112214 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.112213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9239
Printed all single excitations greater than 0.186257
Printed all double excitations greater than 0.072857
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.1005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.4416 %
Double Excitation Contribution : 12.5584 %
||T1||/||T2|| : 2.6387
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 | | 0.637823 |
| 3 2 | 1 1 | 81 | | -0.637810 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | -0.071348 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.100603 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.100605 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.100605 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.100603 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | 0.071349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9297
Printed all single excitations greater than 0.187020
Printed all double excitations greater than 0.070876
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.7196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.6040 %
Double Excitation Contribution : 12.3960 %
||T1||/||T2|| : 2.6584
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 | | 0.633291 |
| 3 2 | 2 1 | 82 | | 0.632983 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | -0.106322 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | -0.095863 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | 89041 | 0.075143 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.095907 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | 78594 | 0.075107 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.106372 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9241
Printed all single excitations greater than 0.187194
Printed all double excitations greater than 0.070416
*******************************************************************************
--------------------------
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. 81
Start vector guessed from diagonal
... selected element no.112
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 0.1854303930 5.0458176671
2 0.1872346684 5.0949144987
3 0.4312570937 11.7351024707
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.306643593181676
@@ 4 2 -124.304839317764163
@@ 4 3 -124.060816892416170
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3804 %
Double Excitation Contribution (+/-): 1.4353 % / 3.1843 %
||T1||/||T2|| : 4.5439
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 | | 0.666146 |
| 3 2 | 1 1 | 81 | | 0.666092 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.045929 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.045932 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.050013 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.050009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9469
Printed all single excitations greater than 0.195326
Printed all double excitations greater than 0.042987
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.0949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1141 %
Double Excitation Contribution (+/-): 1.4568 % / 3.4291 %
||T1||/||T2|| : 4.4122
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 | | 0.665453 |
| 3 2 | 1 1 | 81 | | -0.665386 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.048382 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.048386 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.056527 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.056523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9469
Printed all single excitations greater than 0.195053
Printed all double excitations greater than 0.044208
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.7351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9837 %
Double Excitation Contribution (+/-): 1.7292 % / 3.2870 %
||T1||/||T2|| : 4.3515
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 | | 0.660284 |
| 3 2 | 2 1 | 82 | | 0.660197 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.054977 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.049524 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.049531 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.054984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9396
Printed all single excitations greater than 0.194919
Printed all double excitations greater than 0.044794
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 : -124.4920739861443906
Iter. 1: Coupled cluster CCSD energy : -124.4705857564922127
Iter. 2: Coupled cluster CCSD energy : -124.4804300340499168
Iter. 3: Coupled cluster CCSD energy : -124.4887246648667229
Iter. 4: Coupled cluster CCSD energy : -124.4878556186289131
Iter. 5: Coupled cluster CCSD energy : -124.4880231748127244
Iter. 6: Coupled cluster CCSD energy : -124.4878143908316730
Iter. 7: Coupled cluster CCSD energy : -124.4877169870069622
Iter. 8: Coupled cluster CCSD energy : -124.4877110867245875
Iter. 9: Coupled cluster CCSD energy : -124.4877198059804044
Iter. 10: Coupled cluster CCSD energy : -124.4877155136877178
Iter. 11: Coupled cluster CCSD energy : -124.4877168623959562
Iter. 12: Coupled cluster CCSD energy : -124.4877168762774176
Iter. 13: Coupled cluster CCSD energy : -124.4877171402190896
Iter. 14: Coupled cluster CCSD energy : -124.4877166194673492
Iter. 15: Coupled cluster CCSD energy : -124.4877165606383045
Iter. 16: Coupled cluster CCSD energy : -124.4877166508896096
Iter. 17: Coupled cluster CCSD energy : -124.4877166404283031
Iter. 18: Coupled cluster CCSD energy : -124.4877166490670959
CCSD energy converged to within 0.10D-07 is -124.487716649067
Final 2-norm of the CC vector function: 1.09638910D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0435631634
Total RSTAR energy: -124.4920739861
Total CCSD energy: -124.4877166491
+--------------------------------------------+
! 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 0.2322233396 6.3191185157
2 0.2448025829 6.6614171397
3 0.3317037101 9.0261170982
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.255493309492593
@@ 1 2 -124.242914066135640
@@ 1 3 -124.156012939011021
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0709 %
Double Excitation Contribution : 7.9291 %
||T1||/||T2|| : 3.4076
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 | | -0.656116 |
| 3 3 | 1 1 | 307 | | 0.656116 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 276 221 | 38171 | -0.060534 |
| 2 1 2 1 | 1 3 1 5 | 276 223 | 38173 | -0.066104 |
| 3 1 3 1 | 1 1 1 5 | 307 221 | 47192 | 0.060534 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | 47194 | 0.066104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9365
Printed all single excitations greater than 0.191907
Printed all double excitations greater than 0.056317
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0662 %
Double Excitation Contribution : 7.9338 %
||T1||/||T2|| : 3.4065
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 | | 0.302996 |
| 2 2 | 1 1 | 276 | | 0.593936 |
| 3 3 | 1 1 | 307 | | 0.593936 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.075269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8961
Printed all single excitations greater than 0.191902
Printed all double excitations greater than 0.056334
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0261 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0209 %
Double Excitation Contribution : 7.9791 %
||T1||/||T2|| : 3.3960
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 | | 0.797994 |
| 1 1 | 3 5 | 223 | | 0.221376 |
| 2 2 | 1 1 | 276 | | -0.279639 |
| 3 3 | 1 1 | 307 | | -0.279639 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 221 166 | 24476 | 0.059098 |
| 1 1 1 1 | 3 1 5 4 | 223 166 | 24919 | 0.073382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9225
Printed all single excitations greater than 0.191855
Printed all double excitations greater than 0.056495
--------------------------
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 0.2162475191 5.8843943263
2 0.2234827481 6.0812749221
3 0.2288179520 6.2264532066
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.271469129980915
@@ 1 2 -124.264233900995194
@@ 1 3 -124.258898697044785
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6314 %
Double Excitation Contribution (+/-): 0.4405 % / 0.9282 %
||T1||/||T2|| : 8.4891
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 | | 0.679818 |
| 1 1 | 2 5 | 222 | | 0.389824 |
| 1 1 | 3 5 | 223 | | 0.459382 |
| 2 2 | 1 1 | 276 | | -0.249577 |
| 3 3 | 1 1 | 307 | | -0.249577 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 167 166 | (-) 14027 | -0.006126 |
| 1 1 1 1 | 8 1 4 4 | 173 166 | (-) 15044 | 0.006985 |
| 1 1 1 1 | 1 1 5 4 | 221 166 | (-) 24476 | 0.011628 |
| 1 1 1 1 | 2 1 5 4 | 222 166 | (-) 24697 | 0.013416 |
| 1 1 1 1 | 3 1 5 4 | 223 166 | (+) 24919 | 0.010602 |
| 1 1 1 1 | 3 1 5 4 | 223 166 | (-) 24919 | 0.013260 |
| 1 1 1 1 | 5 1 5 4 | 225 166 | (-) 25366 | 0.005495 |
| 1 1 1 1 | 6 1 5 4 | 226 166 | (+) 25591 | -0.004733 |
| 1 1 1 1 | 6 1 5 4 | 226 166 | (-) 25591 | -0.005817 |
| 1 1 1 1 | 8 1 5 4 | 228 166 | (-) 26044 | 0.005261 |
| 1 1 1 1 | 15 1 5 4 | 235 166 | (-) 27661 | 0.006338 |
| 1 1 1 1 | 3 2 4 4 | 168 167 | (-) 14195 | 0.006699 |
| 1 1 1 1 | 1 2 5 4 | 221 167 | (-) 24477 | 0.007458 |
| 1 1 1 1 | 2 2 5 4 | 222 167 | (-) 24698 | 0.008962 |
| 1 1 1 1 | 3 2 5 4 | 223 167 | (-) 24920 | 0.013977 |
| 1 1 1 1 | 6 2 5 4 | 226 167 | (-) 25592 | -0.004714 |
| 1 1 1 1 | 8 2 5 4 | 228 167 | (-) 26045 | 0.004686 |
| 1 1 1 1 | 2 3 5 4 | 222 168 | (-) 24699 | 0.007284 |
| 1 1 1 1 | 5 3 5 4 | 225 168 | (-) 25368 | 0.007574 |
| 1 1 1 1 | 6 3 5 4 | 226 168 | (+) 25593 | -0.006064 |
| 1 1 1 1 | 6 3 5 4 | 226 168 | (-) 25593 | -0.004959 |
| 1 1 1 1 | 11 3 5 4 | 231 168 | (-) 26733 | -0.005127 |
| 1 1 1 1 | 15 3 5 4 | 235 168 | (-) 27663 | 0.005198 |
| 1 1 1 1 | 3 5 5 4 | 223 170 | (-) 24923 | 0.005976 |
| 1 1 1 1 | 1 8 5 4 | 221 173 | (-) 24483 | -0.004938 |
| 1 1 1 1 | 3 11 5 4 | 223 176 | (-) 24929 | -0.005186 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.007403 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | -0.009690 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | 0.007500 |
| 1 1 1 1 | 11 1 5 5 | 231 221 | (-) 26786 | 0.007446 |
| 1 1 1 1 | 13 1 5 5 | 233 221 | (-) 27249 | -0.008044 |
| 1 1 1 1 | 15 1 5 5 | 235 221 | (-) 27716 | 0.004957 |
| 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | 0.004893 |
| 1 1 1 1 | 13 2 5 5 | 233 222 | (-) 27250 | -0.005224 |
| 1 1 1 1 | 5 3 5 5 | 225 223 | (-) 25423 | -0.006165 |
| 1 1 1 1 | 6 3 5 5 | 226 223 | (-) 25648 | -0.006106 |
| 1 1 1 1 | 13 3 5 5 | 233 223 | (-) 27251 | -0.009829 |
| 2 1 2 1 | 1 1 1 4 | 276 166 | (+) 38116 | -0.016977 |
| 2 1 2 1 | 1 1 1 4 | 276 166 | (-) 38116 | -0.011031 |
| 2 1 2 1 | 3 1 1 4 | 278 166 | (+) 38669 | -0.008148 |
| 2 1 2 1 | 3 1 1 4 | 278 166 | (-) 38669 | -0.005931 |
| 2 1 2 1 | 5 1 1 4 | 280 166 | (+) 39226 | 0.006854 |
| 2 1 2 1 | 5 1 1 4 | 280 166 | (-) 39226 | 0.008611 |
| 2 1 2 1 | 1 2 1 4 | 276 167 | (+) 38117 | -0.005741 |
| 2 1 2 1 | 1 2 1 4 | 276 167 | (-) 38117 | -0.010112 |
| 2 1 2 1 | 1 3 1 4 | 276 168 | (+) 38118 | -0.013504 |
| 2 1 2 1 | 1 3 1 4 | 276 168 | (-) 38118 | -0.005327 |
| 2 1 2 1 | 3 3 1 4 | 278 168 | (+) 38671 | -0.006239 |
| 2 1 2 1 | 5 3 1 4 | 280 168 | (+) 39228 | 0.004844 |
| 2 1 2 1 | 5 3 1 4 | 280 168 | (-) 39228 | 0.006037 |
| 2 1 2 1 | 1 8 1 4 | 276 173 | (+) 38123 | -0.005785 |
| 2 1 2 1 | 1 1 1 5 | 276 221 | (+) 38171 | -0.014992 |
| 2 1 2 1 | 1 1 1 5 | 276 221 | (-) 38171 | 0.007695 |
| 2 1 2 1 | 3 1 1 5 | 278 221 | (-) 38724 | -0.005832 |
| 2 1 2 1 | 1 2 1 5 | 276 222 | (+) 38172 | -0.009862 |
| 2 1 2 1 | 1 2 1 5 | 276 222 | (-) 38172 | 0.007834 |
| 2 1 2 1 | 1 3 1 5 | 276 223 | (+) 38173 | -0.015441 |
| 2 1 2 1 | 1 3 1 5 | 276 223 | (-) 38173 | 0.009142 |
| 2 1 2 1 | 2 3 1 5 | 277 223 | (+) 38449 | 0.005618 |
| 2 1 2 1 | 1 6 1 5 | 276 226 | (-) 38176 | -0.005304 |
| 2 1 2 1 | 1 8 1 5 | 276 228 | (-) 38178 | 0.005273 |
| 2 1 2 1 | 1 13 1 5 | 276 233 | (-) 38183 | -0.005680 |
| 2 1 2 1 | 1 15 1 5 | 276 235 | (-) 38185 | 0.005035 |
| 3 1 3 1 | 1 1 1 4 | 307 166 | (+) 47137 | -0.016977 |
| 3 1 3 1 | 1 1 1 4 | 307 166 | (-) 47137 | -0.011031 |
| 3 1 3 1 | 3 1 1 4 | 309 166 | (+) 47752 | -0.008148 |
| 3 1 3 1 | 3 1 1 4 | 309 166 | (-) 47752 | -0.005931 |
| 3 1 3 1 | 5 1 1 4 | 311 166 | (+) 48371 | 0.006854 |
| 3 1 3 1 | 5 1 1 4 | 311 166 | (-) 48371 | 0.008611 |
| 3 1 3 1 | 1 2 1 4 | 307 167 | (+) 47138 | -0.005741 |
| 3 1 3 1 | 1 2 1 4 | 307 167 | (-) 47138 | -0.010112 |
| 3 1 3 1 | 1 3 1 4 | 307 168 | (+) 47139 | -0.013504 |
| 3 1 3 1 | 1 3 1 4 | 307 168 | (-) 47139 | -0.005327 |
| 3 1 3 1 | 3 3 1 4 | 309 168 | (+) 47754 | -0.006239 |
| 3 1 3 1 | 5 3 1 4 | 311 168 | (+) 48373 | 0.004844 |
| 3 1 3 1 | 5 3 1 4 | 311 168 | (-) 48373 | 0.006037 |
| 3 1 3 1 | 1 8 1 4 | 307 173 | (+) 47144 | -0.005785 |
| 3 1 3 1 | 1 1 1 5 | 307 221 | (+) 47192 | -0.014992 |
| 3 1 3 1 | 1 1 1 5 | 307 221 | (-) 47192 | 0.007695 |
| 3 1 3 1 | 3 1 1 5 | 309 221 | (-) 47807 | -0.005832 |
| 3 1 3 1 | 1 2 1 5 | 307 222 | (+) 47193 | -0.009862 |
| 3 1 3 1 | 1 2 1 5 | 307 222 | (-) 47193 | 0.007834 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | (+) 47194 | -0.015441 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | (-) 47194 | 0.009142 |
| 3 1 3 1 | 2 3 1 5 | 308 223 | (+) 47501 | 0.005618 |
| 3 1 3 1 | 1 6 1 5 | 307 226 | (-) 47197 | -0.005304 |
| 3 1 3 1 | 1 8 1 5 | 307 228 | (-) 47199 | 0.005273 |
| 3 1 3 1 | 1 13 1 5 | 307 233 | (-) 47204 | -0.005680 |
| 3 1 3 1 | 1 15 1 5 | 307 235 | (-) 47206 | 0.005035 |
| 2 2 2 2 | 3 1 1 1 | 278 276 | (-) 38779 | 0.005402 |
| 2 2 2 2 | 5 1 1 1 | 280 276 | (-) 39336 | -0.007717 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | 0.014360 |
| 3 2 3 2 | 3 1 1 1 | 309 276 | (+) 47862 | 0.005301 |
| 3 2 3 2 | 5 1 1 1 | 311 276 | (+) 48481 | -0.005250 |
| 3 2 3 2 | 5 1 1 1 | 311 276 | (-) 48481 | -0.005635 |
| 3 2 3 2 | 1 3 1 1 | 307 278 | (+) 47249 | 0.005301 |
| 3 2 3 2 | 1 5 1 1 | 307 280 | (+) 47251 | -0.005250 |
| 3 2 3 2 | 1 5 1 1 | 307 280 | (-) 47251 | 0.005635 |
| 3 3 3 3 | 3 1 1 1 | 309 307 | (-) 47893 | 0.005402 |
| 3 3 3 3 | 5 1 1 1 | 311 307 | (-) 48512 | -0.007717 |
| 2 2 1 1 | 1 1 5 4 | 125 94 | (-) 64797 | -0.009832 |
| 2 2 1 1 | 2 1 5 4 | 126 94 | (-) 64922 | 0.005578 |
| 2 2 1 1 | 3 1 5 4 | 127 94 | (-) 65048 | -0.012117 |
| 2 2 1 1 | 6 1 5 4 | 130 94 | (-) 65432 | 0.008935 |
| 2 2 1 1 | 1 2 5 4 | 125 95 | (-) 64798 | 0.006388 |
| 2 2 1 1 | 3 2 5 4 | 127 95 | (-) 65049 | 0.006334 |
| 2 2 1 1 | 6 2 5 4 | 130 95 | (-) 65433 | -0.005375 |
| 2 2 1 1 | 1 3 5 4 | 125 96 | (-) 64799 | -0.006560 |
| 2 2 1 1 | 1 6 5 4 | 125 99 | (-) 64802 | 0.006084 |
| 2 2 1 1 | 3 1 5 5 | 127 125 | (-) 65079 | 0.009607 |
| 2 2 1 1 | 6 1 5 5 | 130 125 | (-) 65463 | -0.005934 |
| 1 2 2 1 | 1 1 1 4 | 156 94 | (-) 69137 | 0.005915 |
| 1 2 2 1 | 1 1 1 5 | 156 125 | (-) 69168 | -0.007664 |
| 1 2 2 1 | 3 1 1 5 | 158 125 | (-) 69481 | -0.004838 |
| 1 2 2 1 | 4 1 1 5 | 159 125 | (-) 69639 | 0.005275 |
| 4 2 3 1 | 1 1 1 5 | 211 125 | (-) 79233 | 0.005275 |
| 3 3 1 1 | 1 1 5 4 | 125 94 | (-) 90448 | -0.009832 |
| 3 3 1 1 | 2 1 5 4 | 126 94 | (-) 90573 | 0.005578 |
| 3 3 1 1 | 3 1 5 4 | 127 94 | (-) 90699 | -0.012117 |
| 3 3 1 1 | 6 1 5 4 | 130 94 | (-) 91083 | 0.008935 |
| 3 3 1 1 | 1 2 5 4 | 125 95 | (-) 90449 | 0.006388 |
| 3 3 1 1 | 3 2 5 4 | 127 95 | (-) 90700 | 0.006334 |
| 3 3 1 1 | 6 2 5 4 | 130 95 | (-) 91084 | -0.005375 |
| 3 3 1 1 | 1 3 5 4 | 125 96 | (-) 90450 | -0.006560 |
| 3 3 1 1 | 1 6 5 4 | 125 99 | (-) 90453 | 0.006084 |
| 3 3 1 1 | 3 1 5 5 | 127 125 | (-) 90730 | 0.009607 |
| 3 3 1 1 | 6 1 5 5 | 130 125 | (-) 91114 | -0.005934 |
| 4 3 2 1 | 1 1 1 5 | 156 125 | (-) 94819 | 0.005275 |
| 1 3 3 1 | 1 1 1 4 | 172 94 | (-) 97404 | 0.005915 |
| 1 3 3 1 | 1 1 1 5 | 172 125 | (-) 97435 | -0.007664 |
| 1 3 3 1 | 3 1 1 5 | 174 125 | (-) 97780 | -0.004838 |
| 1 3 3 1 | 4 1 1 5 | 175 125 | (-) 97954 | -0.005275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.198627
Printed all double excitations greater than 0.004680
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6219 %
Double Excitation Contribution (+/-): 0.7953 % / 1.5828 %
||T1||/||T2|| : 6.4071
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 | | 0.360241 |
| 1 1 | 2 5 | 222 | | 0.206260 |
| 1 1 | 3 5 | 223 | | 0.236709 |
| 2 2 | 1 1 | 276 | | 0.588312 |
| 3 3 | 1 1 | 307 | | 0.588312 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.032581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.197608
Printed all double excitations greater than 0.030842
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.2265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1322 %
Double Excitation Contribution (+/-): 0.8573 % / 2.0105 %
||T1||/||T2|| : 5.8198
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 | | -0.673179 |
| 3 3 | 1 1 | 307 | | 0.673179 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 5 | 276 223 | (-) 38173 | 0.034546 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | (-) 47194 | -0.034546 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | 0.044073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.197111
Printed all double excitations greater than 0.033869
*******************************************************************************
--------------------------
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 0.1934987554 5.2653689779
2 0.2914402525 7.9304926853
3 0.3528207798 9.6007417959
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.294217893646561
@@ 2 2 -124.196276396555461
@@ 2 3 -124.134895869283525
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5346 %
Double Excitation Contribution : 7.4654 %
||T1||/||T2|| : 3.5207
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 | | 0.210178 |
| 2 1 | 1 5 | 125 | | 0.894958 |
| 2 1 | 2 5 | 126 | | -0.242590 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 24 30 5 3 | 148 140 | 31562 | 0.089544 |
| 2 1 1 1 | 25 30 5 3 | 149 140 | 31563 | 0.058029 |
| 2 1 1 1 | 26 30 5 3 | 150 140 | 31564 | 0.093119 |
| 2 1 1 1 | 20 21 5 4 | 144 186 | 41954 | 0.058140 |
| 2 1 1 1 | 22 21 5 4 | 146 186 | 41956 | 0.059771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.192390
Printed all double excitations greater than 0.054646
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1283 %
Double Excitation Contribution : 8.8717 %
||T1||/||T2|| : 3.2050
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 | | 0.743457 |
| 1 2 | 2 1 | 157 | | 0.402976 |
| 1 2 | 3 1 | 158 | | 0.406248 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 24 13 1 5 | 24 233 | 52456 | 0.089161 |
| 2 1 1 1 | 26 13 1 5 | 26 233 | 52458 | 0.081409 |
| 2 1 1 1 | 17 13 3 5 | 79 233 | 52511 | -0.062091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9479
Printed all single excitations greater than 0.190922
Printed all double excitations greater than 0.059571
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.4718 %
Double Excitation Contribution : 12.5282 %
||T1||/||T2|| : 2.6423
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 | | 0.869869 |
| 2 1 | 2 4 | 95 | | -0.204232 |
| 2 1 | 1 5 | 125 | | -0.217127 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.079233 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.164631 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.117550 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.153249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.187053
Printed all double excitations greater than 0.070790
*******************************************************************************
--------------------------
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 0.1165628010 3.1718351621
2 0.2738272867 7.4512195068
3 0.2862302664 7.7887217514
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.371153848086720
@@ 2 2 -124.213889362322064
@@ 2 3 -124.201486382673380
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2004 %
Double Excitation Contribution (+/-): 0.1217 % / 0.6779 %
||T1||/||T2|| : 11.1385
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 | | 0.914052 |
| 2 1 | 2 5 | 126 | | -0.322989 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | -0.018833 |
| 2 1 1 1 | 20 21 5 4 | 144 186 | (-) 41954 | -0.021281 |
| 2 1 1 1 | 22 21 5 4 | 146 186 | (-) 41956 | -0.023018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.199199
Printed all double excitations greater than 0.017884
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5636 %
Double Excitation Contribution (+/-): 0.3832 % / 2.0532 %
||T1||/||T2|| : 6.3281
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 | | -0.669836 |
| 1 2 | 2 1 | 157 | | -0.362059 |
| 1 2 | 3 1 | 158 | | -0.380946 |
| 2 1 | 1 4 | 94 | | 0.438599 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 24 13 1 5 | 24 233 | (-) 52456 | 0.031468 |
| 2 1 1 1 | 26 13 1 5 | 26 233 | (-) 52458 | 0.032814 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.032372 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.197549
Printed all double excitations greater than 0.031218
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9396 %
Double Excitation Contribution (+/-): 0.4219 % / 2.6385 %
||T1||/||T2|| : 5.6281
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 | | 0.400578 |
| 1 2 | 2 1 | 157 | | 0.227036 |
| 1 2 | 3 1 | 158 | | 0.216023 |
| 2 1 | 1 4 | 94 | | 0.776003 |
| 2 1 | 2 4 | 95 | | -0.241766 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 24 30 5 3 | 148 140 | (-) 31562 | -0.042071 |
| 2 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | -0.043125 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.046877 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.048308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.196916
Printed all double excitations greater than 0.034988
*******************************************************************************
--------------------------
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 0.1934987554 5.2653689779
2 0.2914402525 7.9304926853
3 0.3528207798 9.6007417959
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.294217893646547
@@ 3 2 -124.196276396555518
@@ 3 3 -124.134895869283525
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5346 %
Double Excitation Contribution : 7.4654 %
||T1||/||T2|| : 3.5207
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 | | 0.210178 |
| 3 1 | 1 5 | 125 | | 0.894958 |
| 3 1 | 2 5 | 126 | | -0.242590 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 24 30 5 3 | 148 140 | 31562 | 0.089544 |
| 3 1 1 1 | 25 30 5 3 | 149 140 | 31563 | 0.058029 |
| 3 1 1 1 | 26 30 5 3 | 150 140 | 31564 | 0.093119 |
| 3 1 1 1 | 20 21 5 4 | 144 186 | 41954 | 0.058140 |
| 3 1 1 1 | 22 21 5 4 | 146 186 | 41956 | 0.059771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.192390
Printed all double excitations greater than 0.054646
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1283 %
Double Excitation Contribution : 8.8717 %
||T1||/||T2|| : 3.2050
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 | | 0.743457 |
| 1 3 | 2 1 | 173 | | 0.402976 |
| 1 3 | 3 1 | 174 | | 0.406248 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 16 37 3 5 | 78 257 | 57934 | -0.062091 |
| 1 1 3 1 | 47 36 1 5 | 218 256 | 57848 | 0.089161 |
| 1 1 3 1 | 49 36 1 5 | 220 256 | 57850 | 0.081409 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9479
Printed all single excitations greater than 0.190922
Printed all double excitations greater than 0.059571
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.4718 %
Double Excitation Contribution : 12.5282 %
||T1||/||T2|| : 2.6423
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 | | 0.869869 |
| 3 1 | 2 4 | 95 | | -0.204232 |
| 3 1 | 1 5 | 125 | | -0.217127 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.079233 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.164631 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.117550 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.153249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.187053
Printed all double excitations greater than 0.070790
*******************************************************************************
--------------------------
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 0.1165628010 3.1718351621
2 0.2738272867 7.4512195068
3 0.2862302664 7.7887217514
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.371153848086720
@@ 3 2 -124.213889362322107
@@ 3 3 -124.201486382673380
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2004 %
Double Excitation Contribution (+/-): 0.1217 % / 0.6779 %
||T1||/||T2|| : 11.1385
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 | | 0.914052 |
| 3 1 | 2 5 | 126 | | -0.322989 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | -0.018833 |
| 3 1 1 1 | 20 21 5 4 | 144 186 | (-) 41954 | -0.021281 |
| 3 1 1 1 | 22 21 5 4 | 146 186 | (-) 41956 | -0.023018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.199199
Printed all double excitations greater than 0.017884
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5636 %
Double Excitation Contribution (+/-): 0.3832 % / 2.0532 %
||T1||/||T2|| : 6.3281
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 | | -0.669836 |
| 1 3 | 2 1 | 173 | | -0.362059 |
| 1 3 | 3 1 | 174 | | -0.380946 |
| 3 1 | 1 4 | 94 | | 0.438599 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.032372 |
| 1 1 3 1 | 47 36 1 5 | 218 256 | (-) 57848 | 0.031468 |
| 1 1 3 1 | 49 36 1 5 | 220 256 | (-) 57850 | 0.032814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.197549
Printed all double excitations greater than 0.031218
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9396 %
Double Excitation Contribution (+/-): 0.4219 % / 2.6385 %
||T1||/||T2|| : 5.6281
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 | | 0.400578 |
| 1 3 | 2 1 | 173 | | 0.227036 |
| 1 3 | 3 1 | 174 | | 0.216023 |
| 3 1 | 1 4 | 94 | | 0.776003 |
| 3 1 | 2 4 | 95 | | -0.241766 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 24 30 5 3 | 148 140 | (-) 31562 | -0.042071 |
| 3 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | -0.043125 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.046877 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.048308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.196916
Printed all double excitations greater than 0.034988
*******************************************************************************
--------------------------
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 0.2322240372 6.3191374988
2 0.2338897321 6.3644633635
3 0.4190657955 11.4033603717
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.255492611877131
@@ 4 2 -124.253826916944675
@@ 4 3 -124.068650853526080
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4482 %
Double Excitation Contribution : 8.5518 %
||T1||/||T2|| : 3.2701
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 | | 0.653883 |
| 3 2 | 1 1 | 81 | | 0.653883 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 27 4 4 | 59 192 | 78257 | 0.060328 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.065866 |
| 2 1 3 1 | 29 45 1 5 | 140 265 | 88704 | 0.060328 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | 0.065866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9333
Printed all single excitations greater than 0.191257
Printed all double excitations greater than 0.058487
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1425 %
Double Excitation Contribution : 7.8575 %
||T1||/||T2|| : 3.4244
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 | | 0.656443 |
| 3 2 | 1 1 | 81 | | -0.656443 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 27 4 4 | 59 192 | 78257 | -0.060866 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | -0.066407 |
| 2 1 3 1 | 29 45 1 5 | 140 265 | 88704 | 0.060866 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | 0.066407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9371
Printed all single excitations greater than 0.191982
Printed all double excitations greater than 0.056062
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.4034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.5152 %
Double Excitation Contribution : 87.4848 %
||T1||/||T2|| : 0.3782
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 | | -0.322272 |
| 4 1 | 2 5 | 66 | | -0.107887 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 125 94 | 21143 | 0.247759 |
| 3 2 1 1 | 1 1 4 5 | 94 125 | 28118 | 0.247759 |
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.751904 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.236610 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.236610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.070754
Printed all double excitations greater than 0.187067
*******************************************************************************
--------------------------
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 0.2288161509 6.2264041961
2 0.2322903431 6.3209417739
3 0.3966226487 10.7926512790
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.258900498147938
@@ 4 2 -124.255426305983249
@@ 4 3 -124.091094000407779
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2264 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1322 %
Double Excitation Contribution (+/-): 0.8572 % / 2.0106 %
||T1||/||T2|| : 5.8198
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 | | 0.673182 |
| 3 2 | 1 1 | 81 | | 0.673182 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.034549 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.034549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9533
Printed all single excitations greater than 0.197111
Printed all double excitations greater than 0.033869
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8992 %
Double Excitation Contribution (+/-): 0.8591 % / 2.2417 %
||T1||/||T2|| : 5.5902
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 | | 0.673114 |
| 3 2 | 1 1 | 81 | | -0.673114 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 94 94 | (-) 21112 | 0.009237 |
| 3 2 1 1 | 1 1 5 4 | 125 94 | (-) 21143 | -0.018521 |
| 3 2 1 1 | 1 1 4 5 | 94 125 | (-) 28118 | -0.018521 |
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.018199 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.007353 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.007353 |
| 4 2 2 1 | 16 1 1 3 | 171 63 | (-) 14183 | 0.007044 |
| 4 2 2 1 | 4 1 1 4 | 159 94 | (-) 21177 | -0.007335 |
| 4 2 2 1 | 1 1 1 5 | 156 125 | (-) 28180 | 0.009319 |
| 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | 0.010356 |
| 4 2 2 1 | 10 1 1 5 | 165 125 | (-) 28189 | -0.007291 |
| 1 2 3 1 | 43 1 1 3 | 214 63 | (-) 14226 | 0.007044 |
| 1 2 3 1 | 40 1 1 4 | 211 94 | (-) 21229 | -0.007335 |
| 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | 0.010356 |
| 1 2 3 1 | 41 1 1 5 | 212 125 | (-) 28236 | 0.007291 |
| 3 1 1 2 | 1 1 4 1 | 94 156 | (-) 35124 | -0.007335 |
| 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.010356 |
| 3 1 1 2 | 1 2 5 1 | 125 157 | (-) 35381 | 0.007291 |
| 3 1 1 2 | 1 4 3 1 | 63 159 | (-) 35771 | 0.007044 |
| 3 1 1 2 | 1 17 5 1 | 125 172 | (-) 38771 | 0.009319 |
| 3 1 1 2 | 1 20 4 1 | 94 175 | (-) 39418 | 0.007335 |
| 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | -0.010356 |
| 3 1 1 2 | 1 26 5 1 | 125 181 | (-) 40805 | 0.007291 |
| 3 1 1 2 | 1 32 3 1 | 63 187 | (-) 42099 | -0.007044 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | -0.008524 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | 0.014263 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | -0.010358 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | 0.015293 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | -0.009755 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | 0.012274 |
| 4 1 1 1 | 11 27 4 4 | 59 192 | (+) 78257 | -0.030606 |
| 4 1 1 1 | 11 27 4 4 | 59 192 | (-) 78257 | 0.031828 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | -0.022900 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | 0.025891 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | -0.031414 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | 0.034536 |
| 4 1 1 1 | 16 27 4 4 | 64 192 | (+) 78262 | 0.008990 |
| 4 1 1 1 | 16 27 4 4 | 64 192 | (-) 78262 | -0.012590 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | -0.010841 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | 0.014370 |
| 4 1 1 1 | 7 27 5 4 | 71 192 | (-) 78269 | -0.010794 |
| 4 1 1 1 | 9 27 5 4 | 73 192 | (-) 78271 | 0.007685 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.021110 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | 0.010592 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | -0.014441 |
| 4 1 1 1 | 7 28 1 4 | 7 193 | (+) 78347 | -0.012943 |
| 4 1 1 1 | 7 28 1 4 | 7 193 | (-) 78347 | 0.015949 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | 0.007395 |
| 4 1 1 1 | 13 28 1 4 | 13 193 | (-) 78353 | 0.007618 |
| 4 1 1 1 | 9 29 4 4 | 57 194 | (-) 78539 | -0.007363 |
| 4 1 1 1 | 14 45 2 5 | 30 265 | (-) 88594 | 0.007356 |
| 4 1 1 1 | 3 46 1 5 | 3 266 | (+) 88709 | -0.008990 |
| 4 1 1 1 | 3 46 1 5 | 3 266 | (-) 88709 | 0.012590 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | 0.010841 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | -0.014370 |
| 4 1 1 1 | 10 46 1 5 | 10 266 | (-) 88716 | 0.010794 |
| 4 1 1 1 | 12 46 1 5 | 12 266 | (-) 88718 | -0.007685 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.021110 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | 0.014441 |
| 4 1 1 1 | 9 46 4 5 | 57 266 | (-) 88763 | -0.015949 |
| 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | -0.007395 |
| 4 1 1 1 | 15 46 4 5 | 63 266 | (-) 88769 | -0.007618 |
| 4 1 1 1 | 4 48 4 5 | 52 268 | (+) 89042 | -0.009201 |
| 4 1 1 1 | 4 48 4 5 | 52 268 | (-) 89042 | 0.011348 |
| 4 1 1 1 | 5 48 4 5 | 53 268 | (+) 89043 | -0.007980 |
| 4 1 1 1 | 5 48 4 5 | 53 268 | (-) 89043 | 0.008005 |
| 4 1 1 1 | 8 48 4 5 | 56 268 | (-) 89046 | -0.007938 |
| 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | 0.010592 |
| 3 1 2 1 | 11 26 1 4 | 91 191 | (-) 78147 | -0.007356 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | 0.008524 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | -0.014263 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | 0.010358 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | -0.015293 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | 0.009755 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | -0.012274 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.028566 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | 0.018027 |
| 3 1 2 1 | 8 46 1 5 | 88 266 | (-) 88794 | -0.021871 |
| 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | -0.009249 |
| 3 1 2 1 | 14 46 1 5 | 94 266 | (-) 88800 | -0.010352 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.028566 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | -0.018027 |
| 2 1 3 1 | 7 27 1 4 | 118 192 | (-) 78316 | 0.021871 |
| 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | 0.009249 |
| 2 1 3 1 | 13 27 1 4 | 124 192 | (-) 78322 | 0.010352 |
| 2 1 3 1 | 2 29 1 4 | 113 194 | (+) 78595 | 0.009201 |
| 2 1 3 1 | 2 29 1 4 | 113 194 | (-) 78595 | -0.011348 |
| 2 1 3 1 | 3 29 1 4 | 114 194 | (+) 78596 | 0.007980 |
| 2 1 3 1 | 3 29 1 4 | 114 194 | (-) 78596 | -0.008005 |
| 2 1 3 1 | 6 29 1 4 | 117 194 | (-) 78599 | 0.007938 |
| 2 1 3 1 | 29 45 1 5 | 140 265 | (+) 88704 | 0.030606 |
| 2 1 3 1 | 29 45 1 5 | 140 265 | (-) 88704 | -0.031828 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | 0.022900 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | -0.025891 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.031414 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.034536 |
| 2 1 3 1 | 27 47 1 5 | 138 267 | (-) 88986 | 0.007363 |
| 2 1 3 1 | 12 55 1 5 | 123 275 | (+) 90107 | -0.012943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.196875
Printed all double excitations greater than 0.007044
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.7933 %
Double Excitation Contribution (+/-): 5.1822 % / 92.0245 %
||T1||/||T2|| : 0.1695
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 | | 0.115508 |
| 3 2 | 1 1 | 81 | | -0.115508 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 125 94 | (-) 21143 | 0.212967 |
| 3 2 1 1 | 1 1 4 5 | 94 125 | (-) 28118 | 0.212967 |
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.785880 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.264732 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.264732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9355
Printed all single excitations greater than 0.033426
Printed all double excitations greater than 0.197187
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 : -124.4877166490670959
Iter. 1: Coupled cluster CC3 energy : -124.5083196116396778
Iter. 2: Coupled cluster CC3 energy : -124.5070579671152444
Iter. 3: Coupled cluster CC3 energy : -124.5085987152503719
Iter. 4: Coupled cluster CC3 energy : -124.5095406255632611
Iter. 5: Coupled cluster CC3 energy : -124.5096053721785410
Iter. 6: Coupled cluster CC3 energy : -124.5095015159796077
Iter. 7: Coupled cluster CC3 energy : -124.5095380060971024
Iter. 8: Coupled cluster CC3 energy : -124.5095370867335873
Iter. 9: Coupled cluster CC3 energy : -124.5095368881774220
Iter. 10: Coupled cluster CC3 energy : -124.5095383309596571
Iter. 11: Coupled cluster CC3 energy : -124.5095386343682407
Iter. 12: Coupled cluster CC3 energy : -124.5095385829297214
Iter. 13: Coupled cluster CC3 energy : -124.5095385844751235
CC3 energy converged to within 0.10D-07 is -124.509538584475
Final 2-norm of the CC vector function: 1.33325628D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0435631634
Total RSTAR energy: -124.4877166491
Total CC3 energy: -124.5095385845
+--------------------------------------------+
! 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= 0.331704
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1973448820 5.3700274050
2 0.1986812149 5.4063908749
3 0.3191052742 8.6832962204
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.312193702509276
@@ 1 2 -124.310857369541651
@@ 1 3 -124.190433310248480
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.5387 %
Double Excitation Contribution : 24.4613 %
||T1||/||T2|| : 1.7573
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 | | 0.189854 |
| 2 2 | 1 1 | 276 | | 0.554858 |
| 3 3 | 1 1 | 307 | | 0.554858 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.130838 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.252058 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.130838 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8658
Printed all single excitations greater than 0.173826
Printed all double excitations greater than 0.098917
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4064 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.3639 %
Double Excitation Contribution : 18.6361 %
||T1||/||T2|| : 2.0895
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 | | -0.612134 |
| 3 3 | 1 1 | 307 | | 0.612134 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 276 221 | 38171 | -0.108783 |
| 2 1 2 1 | 1 3 1 5 | 276 223 | 38173 | -0.107635 |
| 3 1 3 1 | 1 1 1 5 | 307 221 | 47192 | 0.108783 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | 47194 | 0.107635 |
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.129182 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.129182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9108
Printed all single excitations greater than 0.180404
Printed all double excitations greater than 0.086339
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.8830 %
Double Excitation Contribution : 13.1170 %
||T1||/||T2|| : 2.5737
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 | | 0.842570 |
| 1 1 | 3 5 | 223 | | 0.254946 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 221 166 | 24476 | 0.094967 |
| 1 1 1 1 | 3 1 5 4 | 223 166 | 24919 | 0.105322 |
| 2 1 2 1 | 1 1 1 4 | 276 166 | 38116 | -0.076016 |
| 3 1 3 1 | 1 1 1 4 | 307 166 | 47137 | -0.076016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8981
Printed all single excitations greater than 0.186422
Printed all double excitations greater than 0.072435
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= 0.319105
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.198078 5.389976
2 0.199080 5.417236
3 0.319242 8.687026
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= 0.319242
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.198071 5.389776
2 0.199077 5.417168
3 0.319241 8.686985
Converged root to diff. 0.000002 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.190297765141835
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.8547 %
Double Excitation Contribution : 24.1453 %
||T1||/||T2|| : 1.7725
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 | | 0.190710 |
| 2 2 | 1 1 | 276 | | 0.556037 |
| 3 3 | 1 1 | 307 | | 0.556037 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.129690 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.249280 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.129690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8663
Printed all single excitations greater than 0.174189
Printed all double excitations greater than 0.098276
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.5104 %
Double Excitation Contribution : 18.4896 %
||T1||/||T2|| : 2.0996
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 | | -0.612735 |
| 3 3 | 1 1 | 307 | | 0.612735 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 276 221 | 38171 | -0.108261 |
| 2 1 2 1 | 1 3 1 5 | 276 223 | 38173 | -0.107250 |
| 3 1 3 1 | 1 1 1 5 | 307 221 | 47192 | 0.108261 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | 47194 | 0.107250 |
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.128202 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.128202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9112
Printed all single excitations greater than 0.180566
Printed all double excitations greater than 0.085999
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.9475 %
Double Excitation Contribution : 13.0525 %
||T1||/||T2|| : 2.5810
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 | | 0.842481 |
| 1 1 | 3 5 | 223 | | 0.254662 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 221 166 | 24476 | 0.094581 |
| 1 1 1 1 | 3 1 5 4 | 223 166 | 24919 | 0.105027 |
| 2 1 2 1 | 1 1 1 4 | 276 166 | 38116 | -0.075626 |
| 3 1 3 1 | 1 1 1 4 | 307 166 | 47137 | -0.075626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8978
Printed all single excitations greater than 0.186491
Printed all double excitations greater than 0.072257
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= 0.199077
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202477 5.509679
2 0.204109 5.554079
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= 0.204109
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202350 5.506229
2 0.203884 5.547965
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= 0.203884
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202353 5.506311
2 0.203892 5.548194
Converged root to diff. -0.000008 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.305646182529330
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5063 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.6985 %
Double Excitation Contribution : 17.3015 %
||T1||/||T2|| : 2.1863
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 | | -0.617583 |
| 3 3 | 1 1 | 307 | | 0.617583 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 276 221 | 38171 | -0.103786 |
| 2 1 2 1 | 1 3 1 5 | 276 223 | 38173 | -0.103917 |
| 3 1 3 1 | 1 1 1 5 | 307 221 | 47192 | 0.103786 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | 47194 | 0.103917 |
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.120335 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.120335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9137
Printed all single excitations greater than 0.181877
Printed all double excitations greater than 0.083190
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.3026 %
Double Excitation Contribution : 21.6974 %
||T1||/||T2|| : 1.8997
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 | | 0.197991 |
| 2 2 | 1 1 | 276 | | 0.564947 |
| 3 3 | 1 1 | 307 | | 0.564947 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 5 | 276 223 | 38173 | 0.093183 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | 47194 | 0.093183 |
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.120427 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.227188 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.120427 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8806
Printed all single excitations greater than 0.176978
Printed all double excitations greater than 0.093161
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.202353
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202391 5.507337
Converged root to diff. -0.000038 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.307147657296397
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5073 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.7135 %
Double Excitation Contribution : 17.2865 %
||T1||/||T2|| : 2.1874
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 | | -0.617638 |
| 3 3 | 1 1 | 307 | | 0.617638 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 276 221 | 38171 | -0.103745 |
| 2 1 2 1 | 1 3 1 5 | 276 223 | 38173 | -0.103878 |
| 3 1 3 1 | 1 1 1 5 | 307 221 | 47192 | 0.103745 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | 47194 | 0.103878 |
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.120223 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.120223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9138
Printed all single excitations greater than 0.181894
Printed all double excitations greater than 0.083154
--------------------------
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= 0.228818
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1976441203 5.3781700941
2 0.2016094047 5.4860709716
3 0.2176954017 5.9237932167
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.311894464183638
@@ 1 2 -124.307929179777389
@@ 1 3 -124.291843182765732
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6480 %
Double Excitation Contribution (+/-): 3.9075 % / 3.4445 %
||T1||/||T2|| : 3.5499
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 | | 0.649737 |
| 3 3 | 1 1 | 307 | | 0.649737 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 276 221 | (+) 38171 | 0.056736 |
| 3 1 3 1 | 1 1 1 5 | 307 221 | (+) 47192 | 0.056736 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.112382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9292
Printed all single excitations greater than 0.192508
Printed all double excitations greater than 0.054229
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3185 %
Double Excitation Contribution (+/-): 2.3002 % / 5.3813 %
||T1||/||T2|| : 3.4667
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 | | -0.652212 |
| 3 3 | 1 1 | 307 | | 0.652212 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 276 221 | (+) 38171 | -0.055513 |
| 2 1 2 1 | 1 1 1 5 | 276 221 | (-) 38171 | 0.055797 |
| 2 1 2 1 | 1 3 1 5 | 276 223 | (-) 38173 | 0.055618 |
| 3 1 3 1 | 1 1 1 5 | 307 221 | (+) 47192 | 0.055513 |
| 3 1 3 1 | 1 1 1 5 | 307 221 | (-) 47192 | -0.055797 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | (-) 47194 | -0.055618 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | 0.119502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9400
Printed all single excitations greater than 0.192165
Printed all double excitations greater than 0.055431
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.9238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1691 %
Double Excitation Contribution (+/-): 0.3955 % / 1.4354 %
||T1||/||T2|| : 7.3225
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 | | 0.738183 |
| 1 1 | 2 5 | 222 | | 0.421036 |
| 1 1 | 3 5 | 223 | | 0.486866 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 276 166 | (-) 38116 | -0.031274 |
| 3 1 3 1 | 1 1 1 4 | 307 166 | (-) 47137 | -0.031274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.198161
Printed all double excitations greater than 0.027062
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= 0.217695
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.197855 5.383918
2 0.201855 5.492759
3 0.217740 5.925007
Converged root to diff. -0.000045 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.291798583448653
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7066 %
Double Excitation Contribution (+/-): 3.8667 % / 3.4266 %
||T1||/||T2|| : 3.5653
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 | | 0.649905 |
| 3 3 | 1 1 | 307 | | 0.649905 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 276 221 | (+) 38171 | 0.056518 |
| 3 1 3 1 | 1 1 1 5 | 307 221 | (+) 47192 | 0.056518 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.111401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9293
Printed all single excitations greater than 0.192569
Printed all double excitations greater than 0.054012
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4928 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3773 %
Double Excitation Contribution (+/-): 2.2833 % / 5.3393 %
||T1||/||T2|| : 3.4812
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 | | -0.652456 |
| 3 3 | 1 1 | 307 | | 0.652456 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 276 221 | (+) 38171 | -0.055260 |
| 2 1 2 1 | 1 1 1 5 | 276 221 | (-) 38171 | 0.055613 |
| 2 1 2 1 | 1 3 1 5 | 276 223 | (-) 38173 | 0.055472 |
| 3 1 3 1 | 1 1 1 5 | 307 221 | (+) 47192 | 0.055260 |
| 3 1 3 1 | 1 1 1 5 | 307 221 | (-) 47192 | -0.055613 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | (-) 47194 | -0.055472 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | 0.118588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9402
Printed all single excitations greater than 0.192226
Printed all double excitations greater than 0.055218
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.9250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1735 %
Double Excitation Contribution (+/-): 0.3938 % / 1.4327 %
||T1||/||T2|| : 7.3313
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 | | 0.738128 |
| 1 1 | 2 5 | 222 | | 0.421029 |
| 1 1 | 3 5 | 223 | | 0.486849 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 276 166 | (-) 38116 | -0.031202 |
| 3 1 3 1 | 1 1 1 4 | 307 166 | (-) 47137 | -0.031202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.198165
Printed all double excitations greater than 0.027030
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= 0.201855
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.198185 5.392876
2 0.202222 5.502743
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= 0.202222
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.198189 5.392995
2 0.202226 5.502856
Converged root to diff. -0.000004 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.307312335993387
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7884 %
Double Excitation Contribution (+/-): 3.8105 % / 3.4011 %
||T1||/||T2|| : 3.5870
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 | | 0.650221 |
| 3 3 | 1 1 | 307 | | 0.650221 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 276 221 | (+) 38171 | 0.056186 |
| 3 1 3 1 | 1 1 1 5 | 307 221 | (+) 47192 | 0.056186 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.110102 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9295
Printed all single excitations greater than 0.192653
Printed all double excitations greater than 0.053709
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4600 %
Double Excitation Contribution (+/-): 2.2600 % / 5.2799 %
||T1||/||T2|| : 3.5018
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 | | -0.652801 |
| 3 3 | 1 1 | 307 | | 0.652801 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 276 221 | (-) 38171 | 0.055313 |
| 2 1 2 1 | 1 3 1 5 | 276 223 | (-) 38173 | 0.055240 |
| 3 1 3 1 | 1 1 1 5 | 307 221 | (-) 47192 | -0.055313 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | (-) 47194 | -0.055240 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | 0.117362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9372
Printed all single excitations greater than 0.192312
Printed all double excitations greater than 0.054918
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.198189
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.198243 5.394472
Converged root to diff. -0.000054 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.311295396397441
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8066 %
Double Excitation Contribution (+/-): 3.7981 % / 3.3953 %
||T1||/||T2|| : 3.5919
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 | | 0.650280 |
| 3 3 | 1 1 | 307 | | 0.650280 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 276 221 | (+) 38171 | 0.056120 |
| 3 1 3 1 | 1 1 1 5 | 307 221 | (+) 47192 | 0.056120 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.109797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9296
Printed all single excitations greater than 0.192672
Printed all double excitations greater than 0.053641
*******************************************************************************
--------------------------
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= 0.352821
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1864561417 5.0737297091
2 0.2792527477 7.5988538091
3 0.3288440775 8.9483025370
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.323082442810630
@@ 2 2 -124.230285836782613
@@ 2 3 -124.180694507011296
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.3910 %
Double Excitation Contribution : 12.6090 %
||T1||/||T2|| : 2.6326
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 | | 0.228197 |
| 2 1 | 1 5 | 125 | | 0.863632 |
| 2 1 | 2 5 | 126 | | -0.235733 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 24 30 5 3 | 148 140 | 31562 | 0.114867 |
| 2 1 1 1 | 25 30 5 3 | 149 140 | 31563 | 0.072919 |
| 2 1 1 1 | 26 30 5 3 | 150 140 | 31564 | 0.115930 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.077788 |
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.082787 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.075413 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | -0.081701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.186966
Printed all double excitations greater than 0.071018
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.5131 %
Double Excitation Contribution : 18.4869 %
||T1||/||T2|| : 2.0998
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 | | 0.702910 |
| 1 2 | 2 1 | 157 | | 0.364671 |
| 1 2 | 3 1 | 158 | | 0.392693 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 24 13 1 5 | 24 233 | 52456 | 0.136355 |
| 2 1 1 1 | 25 13 1 5 | 25 233 | 52457 | 0.086722 |
| 2 1 1 1 | 26 13 1 5 | 26 233 | 52458 | 0.118070 |
| 2 1 1 1 | 17 13 3 5 | 79 233 | 52511 | -0.119512 |
| 2 1 1 1 | 17 13 4 5 | 110 233 | 52542 | -0.107544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9204
Printed all single excitations greater than 0.180569
Printed all double excitations greater than 0.085993
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.5416 %
Double Excitation Contribution : 28.4584 %
||T1||/||T2|| : 1.5855
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 | | 0.757848 |
| 2 1 | 2 4 | 95 | | -0.175582 |
| 2 1 | 1 5 | 125 | | -0.268617 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.211777 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.167975 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.223641 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.162839 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.192931 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | -0.108280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9359
Printed all single excitations greater than 0.169164
Printed all double excitations greater than 0.106693
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= 0.328844
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.186662 5.079344
2 0.279550 7.606931
3 0.329453 8.964871
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= 0.329453
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.186656 5.079177
2 0.279541 7.606702
3 0.329438 8.964455
Converged root to diff. 0.000015 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -124.180100915001461
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.5242 %
Double Excitation Contribution : 12.4758 %
||T1||/||T2|| : 2.6487
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 | | 0.227744 |
| 2 1 | 1 5 | 125 | | 0.864471 |
| 2 1 | 2 5 | 126 | | -0.235908 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 24 30 5 3 | 148 140 | 31562 | 0.114391 |
| 2 1 1 1 | 25 30 5 3 | 149 140 | 31563 | 0.072633 |
| 2 1 1 1 | 26 30 5 3 | 150 140 | 31564 | 0.115544 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.076783 |
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.081545 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.074055 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | -0.080870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.187109
Printed all double excitations greater than 0.070642
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.7354 %
Double Excitation Contribution : 18.2646 %
||T1||/||T2|| : 2.1154
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 | | 0.703933 |
| 1 2 | 2 1 | 157 | | 0.365522 |
| 1 2 | 3 1 | 158 | | 0.393149 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 24 13 1 5 | 24 233 | 52456 | 0.135585 |
| 2 1 1 1 | 25 13 1 5 | 25 233 | 52457 | 0.086302 |
| 2 1 1 1 | 26 13 1 5 | 26 233 | 52458 | 0.117517 |
| 2 1 1 1 | 17 13 3 5 | 79 233 | 52511 | -0.118318 |
| 2 1 1 1 | 17 13 4 5 | 110 233 | 52542 | -0.106152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9212
Printed all single excitations greater than 0.180815
Printed all double excitations greater than 0.085474
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.9279 %
Double Excitation Contribution : 28.0721 %
||T1||/||T2|| : 1.6007
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 | | 0.760562 |
| 2 1 | 2 4 | 95 | | -0.176267 |
| 2 1 | 1 5 | 125 | | -0.268251 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.208315 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.164546 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.223743 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.162756 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.193175 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | -0.106598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9366
Printed all single excitations greater than 0.169621
Printed all double excitations greater than 0.105966
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= 0.279541
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.187062 5.090227
2 0.280123 7.622542
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= 0.280123
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.187057 5.090078
2 0.280116 7.622336
Converged root to diff. 0.000008 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -124.229422870998505
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.7776 %
Double Excitation Contribution : 12.2224 %
||T1||/||T2|| : 2.6799
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 | | 0.226776 |
| 2 1 | 1 5 | 125 | | 0.866104 |
| 2 1 | 2 5 | 126 | | -0.236206 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 24 30 5 3 | 148 140 | 31562 | 0.113466 |
| 2 1 1 1 | 25 30 5 3 | 149 140 | 31563 | 0.072080 |
| 2 1 1 1 | 26 30 5 3 | 150 140 | 31564 | 0.114789 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.074886 |
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.079172 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.071441 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | -0.079263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.187379
Printed all double excitations greater than 0.069921
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 : 82.1745 %
Double Excitation Contribution : 17.8255 %
||T1||/||T2|| : 2.1471
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 | | 0.705924 |
| 1 2 | 2 1 | 157 | | 0.367321 |
| 1 2 | 3 1 | 158 | | 0.393976 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 24 13 1 5 | 24 233 | 52456 | 0.134010 |
| 2 1 1 1 | 25 13 1 5 | 25 233 | 52457 | 0.085462 |
| 2 1 1 1 | 26 13 1 5 | 26 233 | 52458 | 0.116382 |
| 2 1 1 1 | 17 13 3 5 | 79 233 | 52511 | -0.115920 |
| 2 1 1 1 | 17 13 4 5 | 110 233 | 52542 | -0.103405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9227
Printed all single excitations greater than 0.181300
Printed all double excitations greater than 0.084440
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.187057
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.187748 5.108878
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.187748
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.187742 5.108731
Converged root to diff. 0.000005 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -124.321796173319171
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.1861 %
Double Excitation Contribution : 11.8139 %
||T1||/||T2|| : 2.7321
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 | | 0.225315 |
| 2 1 | 1 5 | 125 | | 0.868700 |
| 2 1 | 2 5 | 126 | | -0.236711 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 24 30 5 3 | 148 140 | 31562 | 0.111914 |
| 2 1 1 1 | 25 30 5 3 | 149 140 | 31563 | 0.071150 |
| 2 1 1 1 | 26 30 5 3 | 150 140 | 31564 | 0.113514 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.071733 |
| 2 1 1 1 | 22 21 5 4 | 146 186 | 41956 | 0.068929 |
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.075353 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | -0.076584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.187815
Printed all double excitations greater than 0.068743
*******************************************************************************
--------------------------
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= 0.286230
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1181870830 3.2160341240
2 0.2619674335 7.1284964832
3 0.2726293022 7.4186206893
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.391351501481694
@@ 2 2 -124.247571150984527
@@ 2 3 -124.236909282266822
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5962 %
Double Excitation Contribution (+/-): 0.2602 % / 1.1436 %
||T1||/||T2|| : 8.3805
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 | | 0.915479 |
| 2 1 | 2 5 | 126 | | -0.317849 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.024718 |
| 2 1 1 1 | 20 21 5 4 | 144 186 | (-) 41954 | -0.027536 |
| 2 1 1 1 | 22 21 5 4 | 146 186 | (-) 41956 | -0.027859 |
| 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.031238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.198591
Printed all double excitations greater than 0.023697
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7216 %
Double Excitation Contribution (+/-): 1.2544 % / 6.0240 %
||T1||/||T2|| : 3.5692
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 | | -0.388430 |
| 1 2 | 2 1 | 157 | | -0.199184 |
| 1 2 | 3 1 | 158 | | -0.228608 |
| 2 1 | 1 4 | 94 | | 0.762558 |
| 2 1 | 2 4 | 95 | | -0.245240 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | -0.067918 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.082039 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.084514 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.074550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9532
Printed all single excitations greater than 0.192584
Printed all double excitations greater than 0.053957
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8437 %
Double Excitation Contribution (+/-): 1.0662 % / 5.0902 %
||T1||/||T2|| : 3.9043
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 | | 0.664917 |
| 1 2 | 2 1 | 157 | | 0.351332 |
| 1 2 | 3 1 | 158 | | 0.377126 |
| 2 1 | 1 4 | 94 | | 0.431283 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.051741 |
| 2 1 1 1 | 24 13 1 5 | 24 233 | (-) 52456 | -0.051169 |
| 2 1 1 1 | 17 13 3 5 | 79 233 | (-) 52511 | 0.053563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9497
Printed all single excitations greater than 0.193746
Printed all double excitations greater than 0.049624
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= 0.272629
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118212 3.216719
2 0.262193 7.134637
3 0.272793 7.423086
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= 0.272793
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118212 3.216725
2 0.262194 7.134653
3 0.272794 7.423112
Converged root to diff. -0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -124.236744244550749
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2167 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6041 %
Double Excitation Contribution (+/-): 0.2582 % / 1.1377 %
||T1||/||T2|| : 8.4046
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 | | 0.915472 |
| 2 1 | 2 5 | 126 | | -0.317875 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.024566 |
| 2 1 1 1 | 20 21 5 4 | 144 186 | (-) 41954 | -0.027472 |
| 2 1 1 1 | 22 21 5 4 | 146 186 | (-) 41956 | -0.027812 |
| 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.031039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.198599
Printed all double excitations greater than 0.023630
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8263 %
Double Excitation Contribution (+/-): 1.2293 % / 5.9444 %
||T1||/||T2|| : 3.5972
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 | | -0.393406 |
| 1 2 | 2 1 | 157 | | -0.201862 |
| 1 2 | 3 1 | 158 | | -0.231430 |
| 2 1 | 1 4 | 94 | | 0.759507 |
| 2 1 | 2 4 | 95 | | -0.244292 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | -0.066461 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.080545 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.083910 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.074081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9534
Printed all single excitations greater than 0.192693
Printed all double excitations greater than 0.053568
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8811 %
Double Excitation Contribution (+/-): 1.0546 % / 5.0643 %
||T1||/||T2|| : 3.9170
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 | | 0.662380 |
| 1 2 | 2 1 | 157 | | 0.350199 |
| 1 2 | 3 1 | 158 | | 0.375525 |
| 2 1 | 1 4 | 94 | | 0.437117 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.051557 |
| 2 1 1 1 | 24 13 1 5 | 24 233 | (-) 52456 | -0.050750 |
| 2 1 1 1 | 17 13 3 5 | 79 233 | (-) 52511 | 0.053054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9495
Printed all single excitations greater than 0.193785
Printed all double excitations greater than 0.049473
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= 0.262194
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118229 3.217182
2 0.262358 7.139124
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= 0.262358
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118230 3.217189
2 0.262359 7.139140
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 -124.247179992218250
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6100 %
Double Excitation Contribution (+/-): 0.2566 % / 1.1334 %
||T1||/||T2|| : 8.4227
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 | | 0.915464 |
| 2 1 | 2 5 | 126 | | -0.317906 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.024460 |
| 2 1 1 1 | 20 21 5 4 | 144 186 | (-) 41954 | -0.027426 |
| 2 1 1 1 | 22 21 5 4 | 146 186 | (-) 41956 | -0.027779 |
| 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.030883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.198605
Printed all double excitations greater than 0.023580
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9016 %
Double Excitation Contribution (+/-): 1.2100 % / 5.8883 %
||T1||/||T2|| : 3.6177
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 | | -0.396951 |
| 1 2 | 2 1 | 157 | | -0.203808 |
| 1 2 | 3 1 | 158 | | -0.233413 |
| 2 1 | 1 4 | 94 | | 0.757295 |
| 2 1 | 2 4 | 95 | | -0.243631 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | -0.065340 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.079360 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.083605 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.073823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.192771
Printed all double excitations greater than 0.053285
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.118230
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118467 3.223658
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.118467
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118468 3.223665
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 -124.391071056820053
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6820 %
Double Excitation Contribution (+/-): 0.2386 % / 1.0794 %
||T1||/||T2|| : 8.6529
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 | | 0.915341 |
| 2 1 | 2 5 | 126 | | -0.318309 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.023176 |
| 2 1 1 1 | 20 21 5 4 | 144 186 | (-) 41954 | -0.026828 |
| 2 1 1 1 | 22 21 5 4 | 146 186 | (-) 41956 | -0.027343 |
| 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.028863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.198678
Printed all double excitations greater than 0.022961
*******************************************************************************
--------------------------
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= 0.352821
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1864561417 5.0737297091
2 0.2792527477 7.5988538091
3 0.3288440775 8.9483025370
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.323082442810630
@@ 3 2 -124.230285836782585
@@ 3 3 -124.180694507011296
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.3910 %
Double Excitation Contribution : 12.6090 %
||T1||/||T2|| : 2.6326
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 | | 0.228197 |
| 3 1 | 1 5 | 125 | | 0.863632 |
| 3 1 | 2 5 | 126 | | -0.235733 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 24 30 5 3 | 148 140 | 31562 | 0.114867 |
| 3 1 1 1 | 25 30 5 3 | 149 140 | 31563 | 0.072919 |
| 3 1 1 1 | 26 30 5 3 | 150 140 | 31564 | 0.115930 |
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.081701 |
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.075413 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.082787 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | -0.077788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.186966
Printed all double excitations greater than 0.071018
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.5131 %
Double Excitation Contribution : 18.4869 %
||T1||/||T2|| : 2.0998
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 | | 0.702910 |
| 1 3 | 2 1 | 173 | | 0.364671 |
| 1 3 | 3 1 | 174 | | 0.392693 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 16 37 2 5 | 47 257 | 57903 | -0.107544 |
| 3 1 1 1 | 16 37 3 5 | 78 257 | 57934 | -0.119512 |
| 1 1 3 1 | 47 36 1 5 | 218 256 | 57848 | 0.136355 |
| 1 1 3 1 | 48 36 1 5 | 219 256 | 57849 | 0.086722 |
| 1 1 3 1 | 49 36 1 5 | 220 256 | 57850 | 0.118070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9204
Printed all single excitations greater than 0.180569
Printed all double excitations greater than 0.085993
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.5416 %
Double Excitation Contribution : 28.4584 %
||T1||/||T2|| : 1.5855
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 | | 0.757848 |
| 3 1 | 2 4 | 95 | | -0.175582 |
| 3 1 | 1 5 | 125 | | -0.268617 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.167975 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.211777 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.223641 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.162839 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.192931 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | -0.108280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9359
Printed all single excitations greater than 0.169164
Printed all double excitations greater than 0.106693
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= 0.328844
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.186662 5.079344
2 0.279550 7.606931
3 0.329453 8.964871
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= 0.329453
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.186656 5.079177
2 0.279541 7.606702
3 0.329438 8.964455
Converged root to diff. 0.000015 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -124.180100915001475
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.5242 %
Double Excitation Contribution : 12.4758 %
||T1||/||T2|| : 2.6487
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 | | 0.227744 |
| 3 1 | 1 5 | 125 | | 0.864471 |
| 3 1 | 2 5 | 126 | | -0.235908 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 24 30 5 3 | 148 140 | 31562 | 0.114391 |
| 3 1 1 1 | 25 30 5 3 | 149 140 | 31563 | 0.072633 |
| 3 1 1 1 | 26 30 5 3 | 150 140 | 31564 | 0.115544 |
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.080870 |
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.074055 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.081545 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | -0.076783 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.187109
Printed all double excitations greater than 0.070642
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.7354 %
Double Excitation Contribution : 18.2646 %
||T1||/||T2|| : 2.1154
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 | | 0.703933 |
| 1 3 | 2 1 | 173 | | 0.365522 |
| 1 3 | 3 1 | 174 | | 0.393149 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 16 37 2 5 | 47 257 | 57903 | -0.106152 |
| 3 1 1 1 | 16 37 3 5 | 78 257 | 57934 | -0.118318 |
| 1 1 3 1 | 47 36 1 5 | 218 256 | 57848 | 0.135585 |
| 1 1 3 1 | 48 36 1 5 | 219 256 | 57849 | 0.086302 |
| 1 1 3 1 | 49 36 1 5 | 220 256 | 57850 | 0.117517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9212
Printed all single excitations greater than 0.180815
Printed all double excitations greater than 0.085474
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.9279 %
Double Excitation Contribution : 28.0721 %
||T1||/||T2|| : 1.6007
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 | | 0.760562 |
| 3 1 | 2 4 | 95 | | -0.176267 |
| 3 1 | 1 5 | 125 | | -0.268251 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.164546 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.208315 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.223743 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.162756 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.193175 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | -0.106598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9366
Printed all single excitations greater than 0.169621
Printed all double excitations greater than 0.105966
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= 0.279541
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.187062 5.090227
2 0.280123 7.622542
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= 0.280123
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.187057 5.090078
2 0.280116 7.622336
Converged root to diff. 0.000008 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -124.229422870998476
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.7776 %
Double Excitation Contribution : 12.2224 %
||T1||/||T2|| : 2.6799
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 | | 0.226776 |
| 3 1 | 1 5 | 125 | | 0.866104 |
| 3 1 | 2 5 | 126 | | -0.236206 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 24 30 5 3 | 148 140 | 31562 | 0.113466 |
| 3 1 1 1 | 25 30 5 3 | 149 140 | 31563 | 0.072080 |
| 3 1 1 1 | 26 30 5 3 | 150 140 | 31564 | 0.114789 |
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.079263 |
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.071441 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.079172 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | -0.074886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.187379
Printed all double excitations greater than 0.069921
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 : 82.1745 %
Double Excitation Contribution : 17.8255 %
||T1||/||T2|| : 2.1471
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 | | 0.705924 |
| 1 3 | 2 1 | 173 | | 0.367321 |
| 1 3 | 3 1 | 174 | | 0.393976 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 16 37 2 5 | 47 257 | 57903 | -0.103405 |
| 3 1 1 1 | 16 37 3 5 | 78 257 | 57934 | -0.115920 |
| 1 1 3 1 | 47 36 1 5 | 218 256 | 57848 | 0.134010 |
| 1 1 3 1 | 48 36 1 5 | 219 256 | 57849 | 0.085462 |
| 1 1 3 1 | 49 36 1 5 | 220 256 | 57850 | 0.116382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9227
Printed all single excitations greater than 0.181300
Printed all double excitations greater than 0.084440
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.187057
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.187748 5.108878
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.187748
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.187742 5.108731
Converged root to diff. 0.000005 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -124.321796173319171
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.1861 %
Double Excitation Contribution : 11.8139 %
||T1||/||T2|| : 2.7321
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 | | 0.225315 |
| 3 1 | 1 5 | 125 | | 0.868700 |
| 3 1 | 2 5 | 126 | | -0.236711 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 24 30 5 3 | 148 140 | 31562 | 0.111914 |
| 3 1 1 1 | 25 30 5 3 | 149 140 | 31563 | 0.071150 |
| 3 1 1 1 | 26 30 5 3 | 150 140 | 31564 | 0.113514 |
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.076584 |
| 3 1 1 1 | 22 21 5 4 | 146 186 | 41956 | 0.068929 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.075353 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | -0.071733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.187815
Printed all double excitations greater than 0.068743
*******************************************************************************
--------------------------
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= 0.286230
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1181870830 3.2160341240
2 0.2619674335 7.1284964832
3 0.2726293022 7.4186206893
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.391351501481708
@@ 3 2 -124.247571150984527
@@ 3 3 -124.236909282266808
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5962 %
Double Excitation Contribution (+/-): 0.2602 % / 1.1436 %
||T1||/||T2|| : 8.3805
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 | | 0.915479 |
| 3 1 | 2 5 | 126 | | -0.317849 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 21 5 4 | 144 186 | (-) 41954 | -0.027536 |
| 3 1 1 1 | 22 21 5 4 | 146 186 | (-) 41956 | -0.027859 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.031238 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | 0.024718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.198591
Printed all double excitations greater than 0.023697
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7216 %
Double Excitation Contribution (+/-): 1.2544 % / 6.0240 %
||T1||/||T2|| : 3.5692
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 | | -0.388430 |
| 1 3 | 2 1 | 173 | | -0.199184 |
| 1 3 | 3 1 | 174 | | -0.228608 |
| 3 1 | 1 4 | 94 | | 0.762558 |
| 3 1 | 2 4 | 95 | | -0.245240 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.082039 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.084514 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.074550 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | 0.067918 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9532
Printed all single excitations greater than 0.192584
Printed all double excitations greater than 0.053957
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8437 %
Double Excitation Contribution (+/-): 1.0662 % / 5.0902 %
||T1||/||T2|| : 3.9043
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 | | 0.664917 |
| 1 3 | 2 1 | 173 | | 0.351332 |
| 1 3 | 3 1 | 174 | | 0.377126 |
| 3 1 | 1 4 | 94 | | 0.431283 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.051741 |
| 3 1 1 1 | 16 37 3 5 | 78 257 | (-) 57934 | 0.053563 |
| 1 1 3 1 | 47 36 1 5 | 218 256 | (-) 57848 | -0.051169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9497
Printed all single excitations greater than 0.193746
Printed all double excitations greater than 0.049624
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= 0.272629
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118212 3.216719
2 0.262193 7.134637
3 0.272793 7.423086
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= 0.272793
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118212 3.216725
2 0.262194 7.134653
3 0.272794 7.423112
Converged root to diff. -0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -124.236744244550735
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2167 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6041 %
Double Excitation Contribution (+/-): 0.2582 % / 1.1377 %
||T1||/||T2|| : 8.4046
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 | | 0.915472 |
| 3 1 | 2 5 | 126 | | -0.317875 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 21 5 4 | 144 186 | (-) 41954 | -0.027472 |
| 3 1 1 1 | 22 21 5 4 | 146 186 | (-) 41956 | -0.027812 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.031039 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | 0.024566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.198599
Printed all double excitations greater than 0.023630
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8263 %
Double Excitation Contribution (+/-): 1.2293 % / 5.9444 %
||T1||/||T2|| : 3.5972
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 | | -0.393406 |
| 1 3 | 2 1 | 173 | | -0.201862 |
| 1 3 | 3 1 | 174 | | -0.231430 |
| 3 1 | 1 4 | 94 | | 0.759507 |
| 3 1 | 2 4 | 95 | | -0.244292 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.080545 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.083910 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.074081 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | 0.066461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9534
Printed all single excitations greater than 0.192693
Printed all double excitations greater than 0.053568
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8811 %
Double Excitation Contribution (+/-): 1.0546 % / 5.0643 %
||T1||/||T2|| : 3.9170
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 | | 0.662380 |
| 1 3 | 2 1 | 173 | | 0.350199 |
| 1 3 | 3 1 | 174 | | 0.375525 |
| 3 1 | 1 4 | 94 | | 0.437117 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.051557 |
| 3 1 1 1 | 16 37 3 5 | 78 257 | (-) 57934 | 0.053054 |
| 1 1 3 1 | 47 36 1 5 | 218 256 | (-) 57848 | -0.050750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9495
Printed all single excitations greater than 0.193785
Printed all double excitations greater than 0.049473
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= 0.262194
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118229 3.217182
2 0.262358 7.139124
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= 0.262358
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118230 3.217189
2 0.262359 7.139140
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 -124.247179992218250
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6100 %
Double Excitation Contribution (+/-): 0.2566 % / 1.1334 %
||T1||/||T2|| : 8.4227
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 | | 0.915464 |
| 3 1 | 2 5 | 126 | | -0.317906 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 21 5 4 | 144 186 | (-) 41954 | -0.027426 |
| 3 1 1 1 | 22 21 5 4 | 146 186 | (-) 41956 | -0.027779 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.030883 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | 0.024460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.198605
Printed all double excitations greater than 0.023580
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9016 %
Double Excitation Contribution (+/-): 1.2100 % / 5.8883 %
||T1||/||T2|| : 3.6177
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 | | -0.396951 |
| 1 3 | 2 1 | 173 | | -0.203808 |
| 1 3 | 3 1 | 174 | | -0.233413 |
| 3 1 | 1 4 | 94 | | 0.757295 |
| 3 1 | 2 4 | 95 | | -0.243631 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.079360 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.083605 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.073823 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | 0.065340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.192771
Printed all double excitations greater than 0.053285
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.118230
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118467 3.223658
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.118467
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118468 3.223665
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 -124.391071056820067
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6820 %
Double Excitation Contribution (+/-): 0.2386 % / 1.0794 %
||T1||/||T2|| : 8.6529
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 | | 0.915341 |
| 3 1 | 2 5 | 126 | | -0.318309 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 21 5 4 | 144 186 | (-) 41954 | -0.026828 |
| 3 1 1 1 | 22 21 5 4 | 146 186 | (-) 41956 | -0.027343 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.028863 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | 0.023176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.198678
Printed all double excitations greater than 0.022961
*******************************************************************************
--------------------------
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= 0.419066
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1956357821 5.3235204309
2 0.1983038741 5.3961229072
3 0.3570407368 9.7155726675
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.313902802411562
@@ 4 2 -124.311234710421090
@@ 4 3 -124.152497847681573
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.2268 %
Double Excitation Contribution : 22.7732 %
||T1||/||T2|| : 1.8415
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 | | 0.596030 |
| 3 2 | 1 1 | 81 | | 0.596030 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 27 4 4 | 59 192 | 78257 | 0.110779 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.108550 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.132932 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.132932 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.135292 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.135292 |
| 2 1 3 1 | 29 45 1 5 | 140 265 | 88704 | 0.110779 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | 0.108550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9114
Printed all single excitations greater than 0.175758
Printed all double excitations greater than 0.095442
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.3961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.8030 %
Double Excitation Contribution : 22.1970 %
||T1||/||T2|| : 1.8722
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 | | 0.598404 |
| 3 2 | 1 1 | 81 | | -0.598404 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 27 4 4 | 59 192 | 78257 | -0.110974 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | -0.108716 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.132430 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.132430 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.132430 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.132430 |
| 2 1 3 1 | 29 45 1 5 | 140 265 | 88704 | 0.110974 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | 0.108716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9136
Printed all single excitations greater than 0.176412
Printed all double excitations greater than 0.094227
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.1706 %
Double Excitation Contribution : 93.8294 %
||T1||/||T2|| : 0.2564
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 | | -0.221870 |
| 4 1 | 2 5 | 66 | | -0.090209 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.851260 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.249693 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.249693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.049681
Printed all double excitations greater than 0.193731
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= 0.357041
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.197850 5.383761
2 0.200421 5.453720
3 0.359552 9.783908
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= 0.359552
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.197766 5.381487
2 0.200340 5.451539
3 0.359455 9.781266
Converged root to diff. 0.000097 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -124.150083656689731
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.2202 %
Double Excitation Contribution : 21.7798 %
||T1||/||T2|| : 1.8951
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 | | 0.600097 |
| 3 2 | 1 1 | 81 | | 0.600097 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 27 4 4 | 59 192 | 78257 | 0.108103 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.106659 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.127770 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.127770 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.130500 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.130500 |
| 2 1 3 1 | 29 45 1 5 | 140 265 | 88704 | 0.108103 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | 0.106659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9127
Printed all single excitations greater than 0.176884
Printed all double excitations greater than 0.093338
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.8234 %
Double Excitation Contribution : 21.1766 %
||T1||/||T2|| : 1.9293
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 | | 0.602566 |
| 3 2 | 1 1 | 81 | | -0.602566 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 27 4 4 | 59 192 | 78257 | -0.108383 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | -0.106893 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.127038 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.127038 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.127038 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.127038 |
| 2 1 3 1 | 29 45 1 5 | 140 265 | 88704 | 0.108383 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | 0.106893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9149
Printed all single excitations greater than 0.177565
Printed all double excitations greater than 0.092036
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.3343 %
Double Excitation Contribution : 93.6657 %
||T1||/||T2|| : 0.2601
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 | | -0.224986 |
| 4 1 | 2 5 | 66 | | -0.090910 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.849507 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.249807 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.249807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9515
Printed all single excitations greater than 0.050336
Printed all double excitations greater than 0.193562
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= 0.200340
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202444 5.508780
2 0.204815 5.573297
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= 0.204815
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202331 5.505713
2 0.204706 5.570326
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= 0.204706
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202334 5.505788
2 0.204708 5.570399
Converged root to diff. -0.000003 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.304830192476416
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.2730 %
Double Excitation Contribution : 19.7270 %
||T1||/||T2|| : 2.0172
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 | | 0.608456 |
| 3 2 | 1 1 | 81 | | 0.608456 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 27 4 4 | 59 192 | 78257 | 0.102279 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.102405 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.116878 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.116878 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.120327 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.120327 |
| 2 1 3 1 | 29 45 1 5 | 140 265 | 88704 | 0.102279 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | 0.102405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9158
Printed all single excitations greater than 0.179190
Printed all double excitations greater than 0.088830
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.9191 %
Double Excitation Contribution : 19.0809 %
||T1||/||T2|| : 2.0593
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 | | 0.611052 |
| 3 2 | 1 1 | 81 | | -0.611052 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 27 4 4 | 59 192 | 78257 | -0.102699 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | -0.102745 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.115701 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.115701 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.115701 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.115701 |
| 2 1 3 1 | 29 45 1 5 | 140 265 | 88704 | 0.102699 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | 0.102745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9179
Printed all single excitations greater than 0.179910
Printed all double excitations greater than 0.087363
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.202334
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202391 5.507344
Converged root to diff. -0.000057 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.307147408902054
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5073 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.2996 %
Double Excitation Contribution : 19.7004 %
||T1||/||T2|| : 2.0189
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 | | 0.608558 |
| 3 2 | 1 1 | 81 | | 0.608558 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 27 4 4 | 59 192 | 78257 | 0.102221 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.102351 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.116727 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.116727 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.120182 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.120182 |
| 2 1 3 1 | 29 45 1 5 | 140 265 | 88704 | 0.102221 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | 0.102351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9158
Printed all single excitations greater than 0.179220
Printed all double excitations greater than 0.088770
*******************************************************************************
--------------------------
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= 0.396623
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1970713052 5.3625830028
2 0.1981766350 5.3926605554
3 0.3098970929 8.4327288614
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.312467279264609
@@ 4 2 -124.311361949514350
@@ 4 3 -124.199641491539410
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2003 %
Double Excitation Contribution (+/-): 2.5984 % / 6.2013 %
||T1||/||T2|| : 3.2193
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 | | 0.647659 |
| 3 2 | 1 1 | 81 | | 0.647659 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 27 4 4 | 59 192 | (+) 78257 | 0.059766 |
| 4 1 1 1 | 11 27 4 4 | 59 192 | (-) 78257 | -0.059710 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.066462 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.066462 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.069467 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.069467 |
| 2 1 3 1 | 29 45 1 5 | 140 265 | (+) 88704 | 0.059766 |
| 2 1 3 1 | 29 45 1 5 | 140 265 | (-) 88704 | -0.059710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9336
Printed all single excitations greater than 0.190998
Printed all double excitations greater than 0.059328
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.3927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7939 %
Double Excitation Contribution (+/-): 2.6640 % / 6.5421 %
||T1||/||T2|| : 3.1404
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 | | 0.646522 |
| 3 2 | 1 1 | 81 | | -0.646522 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.067447 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.067447 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.071718 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.071718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9249
Printed all single excitations greater than 0.190572
Printed all double excitations greater than 0.060683
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8726 %
Double Excitation Contribution (+/-): 13.1004 % / 85.0270 %
||T1||/||T2|| : 0.1381
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 | | 0.093450 |
| 3 2 | 1 1 | 81 | | -0.093450 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 94 94 | (-) 21112 | 0.202137 |
| 3 2 1 1 | 1 1 4 5 | 94 125 | (+) 28118 | 0.317820 |
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.793214 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.258525 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.258525 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.027368
Printed all double excitations greater than 0.198119
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= 0.309897
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.199587 5.431051
2 0.200907 5.466957
3 0.314384 8.554814
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= 0.314384
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.199470 5.427854
2 0.200780 5.463509
3 0.314163 8.548822
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= 0.314163
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.199467 5.427784
2 0.200778 5.463443
3 0.314174 8.549119
Converged root to diff. -0.000011 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -124.195364232678997
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8054 %
Double Excitation Contribution (+/-): 2.4377 % / 5.7569 %
||T1||/||T2|| : 3.3471
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 | | 0.650130 |
| 3 2 | 1 1 | 81 | | 0.650130 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 27 4 4 | 59 192 | (+) 78257 | 0.057488 |
| 4 1 1 1 | 11 27 4 4 | 59 192 | (-) 78257 | -0.057671 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.061843 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.061843 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.065266 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.065266 |
| 2 1 3 1 | 29 45 1 5 | 140 265 | (+) 88704 | 0.057488 |
| 2 1 3 1 | 29 45 1 5 | 140 265 | (-) 88704 | -0.057671 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9353
Printed all single excitations greater than 0.191630
Printed all double excitations greater than 0.057253
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4634 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4097 %
Double Excitation Contribution (+/-): 2.4951 % / 6.0952 %
||T1||/||T2|| : 3.2621
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 | | 0.649061 |
| 3 2 | 1 1 | 81 | | -0.649061 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.062968 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.062968 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.067903 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.067903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9272
Printed all single excitations greater than 0.191217
Printed all double excitations greater than 0.058618
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9421 %
Double Excitation Contribution (+/-): 12.7811 % / 85.2768 %
||T1||/||T2|| : 0.1407
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 | | 0.095272 |
| 3 2 | 1 1 | 81 | | -0.095272 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 5 | 94 125 | (+) 28118 | 0.313712 |
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.794642 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.259316 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.259316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9394
Printed all single excitations greater than 0.027872
Printed all double excitations greater than 0.198048
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= 0.200778
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202244 5.503339
2 0.203802 5.545728
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= 0.203802
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202180 5.501608
2 0.203728 5.543727
Converged root to diff. 0.000074 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.305810371365681
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4506 %
Double Excitation Contribution (+/-): 2.2624 % / 5.2870 %
||T1||/||T2|| : 3.4994
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 | | 0.652769 |
| 3 2 | 1 1 | 81 | | 0.652769 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 27 4 4 | 59 192 | (-) 78257 | -0.055344 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.055267 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.056852 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.056852 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.060667 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.060667 |
| 2 1 3 1 | 29 45 1 5 | 140 265 | (-) 88704 | -0.055344 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.055267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9372
Printed all single excitations greater than 0.192302
Printed all double excitations greater than 0.054952
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0694 %
Double Excitation Contribution (+/-): 2.3114 % / 5.6192 %
||T1||/||T2|| : 3.4073
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 | | 0.651783 |
| 3 2 | 1 1 | 81 | | -0.651783 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.058106 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.058106 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.063689 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.063689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9298
Printed all single excitations greater than 0.191906
Printed all double excitations greater than 0.056323
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.202180
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202221 5.502723
Converged root to diff. -0.000041 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.307317222666100
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4580 %
Double Excitation Contribution (+/-): 2.2604 % / 5.2815 %
||T1||/||T2|| : 3.5013
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 | | 0.652796 |
| 3 2 | 1 1 | 81 | | 0.652796 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 27 4 4 | 59 192 | (-) 78257 | -0.055319 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.055245 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.056800 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.056800 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.060611 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.060611 |
| 2 1 3 1 | 29 45 1 5 | 140 265 | (-) 88704 | -0.055319 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.055245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9372
Printed all single excitations greater than 0.192310
Printed all double excitations greater than 0.054925
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -124.0435631634
Total MP2 energy: -124.4781519152
Total CC2 energy: -124.4920739861
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1837071 | 4.99893 | 40319.053 | 86.14 |
| ^1A1 | 2 | 0.1854917 | 5.04748 | 40710.711 | 88.87 |
| ^1A1 | 3 | 0.3131243 | 8.52054 | 68722.831 | 93.15 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1818373 | 4.94804 | 39908.675 | 95.64 |
| ^3A1 | 2 | 0.1854323 | 5.04587 | 40697.693 | 95.38 |
| ^3A1 | 3 | 0.2180578 | 5.93365 | 47858.146 | 98.95 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1829463 | 4.97822 | 40152.071 | 92.15 |
| ^1B1 | 2 | 0.2838943 | 7.72516 | 62307.594 | 90.06 |
| ^1B1 | 3 | 0.3482803 | 9.47719 | 76438.679 | 92.77 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1079935 | 2.93865 | 23701.827 | 99.16 |
| ^3B1 | 2 | 0.2667562 | 7.25881 | 58546.224 | 96.98 |
| ^3B1 | 3 | 0.2761338 | 7.51398 | 60604.361 | 96.68 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1829463 | 4.97822 | 40152.071 | 92.15 |
| ^1B2 | 2 | 0.2838943 | 7.72516 | 62307.594 | 90.06 |
| ^1B2 | 3 | 0.3482803 | 9.47719 | 76438.679 | 92.77 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1079935 | 2.93865 | 23701.827 | 99.16 |
| ^3B2 | 2 | 0.2667562 | 7.25881 | 58546.224 | 96.98 |
| ^3B2 | 3 | 0.2761338 | 7.51398 | 60604.361 | 96.68 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.1854904 | 5.04745 | 40710.432 | 86.73 |
| ^1A2 | 2 | 0.1874406 | 5.10052 | 41138.455 | 87.44 |
| ^1A2 | 3 | 0.4306882 | 11.71962 | 94525.143 | 87.60 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.1854304 | 5.04582 | 40697.267 | 95.38 |
| ^3A2 | 2 | 0.1872347 | 5.09491 | 41093.259 | 95.11 |
| ^3A2 | 3 | 0.4312571 | 11.73510 | 94649.991 | 94.98 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.3083668635
2 ^1A1 -124.3065823355
3 ^1A1 -124.1789497264
1 ^3A1 -124.3102366812
2 ^3A1 -124.3066416517
3 ^3A1 -124.2740162264
1 ^1B1 -124.3091276862
2 ^1B1 -124.2081796972
3 ^1B1 -124.1437937330
1 ^3B1 -124.3840805165
2 ^3B1 -124.2253177572
3 ^3B1 -124.2159401987
1 ^1B2 -124.3091276862
2 ^1B2 -124.2081796972
3 ^1B2 -124.1437937330
1 ^3B2 -124.3840805165
2 ^3B2 -124.2253177572
3 ^3B2 -124.2159401987
1 ^1A2 -124.3065836102
2 ^1A2 -124.3046333931
3 ^1A2 -124.0613857422
1 ^3A2 -124.3066435932
2 ^3A2 -124.3048393178
3 ^3A2 -124.0608168924
Total SCF energy: -124.0435631634
Total RSTAR energy: -124.4920739861
Total CCSD energy: -124.4877166491
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2322233 | 6.31912 | 50967.131 | 92.07 |
| ^1A1 | 2 | 0.2448026 | 6.66142 | 53727.956 | 92.07 |
| ^1A1 | 3 | 0.3317037 | 9.02612 | 72800.549 | 92.02 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2162475 | 5.88439 | 47460.844 | 98.63 |
| ^3A1 | 2 | 0.2234827 | 6.08127 | 49048.793 | 97.62 |
| ^3A1 | 3 | 0.2288180 | 6.22645 | 50219.735 | 97.13 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1934988 | 5.26537 | 42468.068 | 92.53 |
| ^1B1 | 2 | 0.2914403 | 7.93049 | 63963.741 | 91.13 |
| ^1B1 | 3 | 0.3528208 | 9.60074 | 77435.210 | 87.47 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1165628 | 3.17184 | 25582.578 | 99.20 |
| ^3B1 | 2 | 0.2738273 | 7.45122 | 60098.142 | 97.56 |
| ^3B1 | 3 | 0.2862303 | 7.78872 | 62820.282 | 96.94 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1934988 | 5.26537 | 42468.068 | 92.53 |
| ^1B2 | 2 | 0.2914403 | 7.93049 | 63963.741 | 91.13 |
| ^1B2 | 3 | 0.3528208 | 9.60074 | 77435.210 | 87.47 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1165628 | 3.17184 | 25582.578 | 99.20 |
| ^3B2 | 2 | 0.2738273 | 7.45122 | 60098.142 | 97.56 |
| ^3B2 | 3 | 0.2862303 | 7.78872 | 62820.282 | 96.94 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2322240 | 6.31914 | 50967.284 | 91.45 |
| ^1A2 | 2 | 0.2338897 | 6.36446 | 51332.862 | 92.14 |
| ^1A2 | 3 | 0.4190658 | 11.40336 | 91974.310 | 12.52 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2288162 | 6.22640 | 50219.340 | 97.13 |
| ^3A2 | 2 | 0.2322903 | 6.32094 | 50981.837 | 96.90 |
| ^3A2 | 3 | 0.3966226 | 10.79265 | 87048.609 | 2.79 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.2554933095
2 ^1A1 -124.2429140661
3 ^1A1 -124.1560129390
1 ^3A1 -124.2714691300
2 ^3A1 -124.2642339010
3 ^3A1 -124.2588986970
1 ^1B1 -124.2942178936
2 ^1B1 -124.1962763966
3 ^1B1 -124.1348958693
1 ^3B1 -124.3711538481
2 ^3B1 -124.2138893623
3 ^3B1 -124.2014863827
1 ^1B2 -124.2942178936
2 ^1B2 -124.1962763966
3 ^1B2 -124.1348958693
1 ^3B2 -124.3711538481
2 ^3B2 -124.2138893623
3 ^3B2 -124.2014863827
1 ^1A2 -124.2554926119
2 ^1A2 -124.2538269169
3 ^1A2 -124.0686508535
1 ^3A2 -124.2589004981
2 ^3A2 -124.2554263060
3 ^3A2 -124.0910940004
Total SCF energy: -124.0435631634
Total RSTAR energy: -124.4877166491
Total CC3 energy: -124.5095385845
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2023909 | 5.50734 | 44419.674 | 82.71 |
| ^1A1 | 2 | 0.2038924 | 5.54819 | 44749.209 | 78.30 |
| ^1A1 | 3 | 0.3192408 | 8.68698 | 70065.260 | 86.95 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1982432 | 5.39447 | 43509.350 | 92.81 |
| ^3A1 | 2 | 0.2022262 | 5.50286 | 44383.531 | 92.46 |
| ^3A1 | 3 | 0.2177400 | 5.92501 | 47788.406 | 98.17 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1877424 | 5.10873 | 41204.696 | 88.19 |
| ^1B1 | 2 | 0.2801157 | 7.62234 | 61478.292 | 82.17 |
| ^1B1 | 3 | 0.3294377 | 8.96445 | 72303.210 | 71.93 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1184675 | 3.22367 | 26000.617 | 98.68 |
| ^3B1 | 2 | 0.2623586 | 7.13914 | 57581.055 | 92.90 |
| ^3B1 | 3 | 0.2727943 | 7.42311 | 59871.437 | 93.88 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1877424 | 5.10873 | 41204.696 | 88.19 |
| ^1B2 | 2 | 0.2801157 | 7.62234 | 61478.292 | 82.17 |
| ^1B2 | 3 | 0.3294377 | 8.96445 | 72303.210 | 71.93 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1184675 | 3.22367 | 26000.617 | 98.68 |
| ^3B2 | 2 | 0.2623586 | 7.13914 | 57581.055 | 92.90 |
| ^3B2 | 3 | 0.2727943 | 7.42311 | 59871.437 | 93.88 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2023912 | 5.50734 | 44419.728 | 80.30 |
| ^1A2 | 2 | 0.2047084 | 5.57040 | 44928.298 | 80.92 |
| ^1A2 | 3 | 0.3594549 | 9.78127 | 78891.237 | 6.33 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2022214 | 5.50272 | 44382.458 | 92.46 |
| ^3A2 | 2 | 0.2037282 | 5.54373 | 44713.174 | 92.07 |
| ^3A2 | 3 | 0.3141744 | 8.54912 | 68953.299 | 1.94 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.3071476573
2 ^1A1 -124.3056461825
3 ^1A1 -124.1902977651
1 ^3A1 -124.3112953964
2 ^3A1 -124.3073123360
3 ^3A1 -124.2917985834
1 ^1B1 -124.3217961733
2 ^1B1 -124.2294228710
3 ^1B1 -124.1801009150
1 ^3B1 -124.3910710568
2 ^3B1 -124.2471799922
3 ^3B1 -124.2367442446
1 ^1B2 -124.3217961733
2 ^1B2 -124.2294228710
3 ^1B2 -124.1801009150
1 ^3B2 -124.3910710568
2 ^3B2 -124.2471799922
3 ^3B2 -124.2367442446
1 ^1A2 -124.3071474089
2 ^1A2 -124.3048301925
3 ^1A2 -124.1500836567
1 ^3A2 -124.3073172227
2 ^3A2 -124.3058103714
3 ^3A2 -124.1953642327
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 108666.002 27275.095
Date and time (Linux) : Thu Jan 23 03:34:10 2020
Host name : nazare034.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 30 hours 11 minutes 13 seconds
Total wall time used in DALTON: 7 hours 34 minutes 37 seconds
Date and time (Linux) : Thu Jan 23 03:34:10 2020
Host name : nazare034.cluster
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