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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Jan 22 09:43:58 2020
Host name : nazare086.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 2.900
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 5.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 5 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
Atomic type no. 2
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
9 : 0.00000000 0.00000000 1.06395945 Isotope 1
5 : 0.00000000 0.00000000 -1.83604055 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
B 11.009305
F 18.998403
Total mass: 30.007708 amu
Natural abundance: 80.100 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVQZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
B 1 5.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
F 1 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
----------------------------------------------------------------------
total: 2 14.0000 166 140
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
B : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.8360405500
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.0639594500
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 : 1.534614 0.000000
Max interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr)
between atoms 2 and 1, "F " and "B ".
Min YX interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F B 1.534614
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 16.415059 0.000000 1.000000 0.000000
IC 16.415059 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 30787.52 MHz ( 1.026961 cm-1)
@ Nuclear repulsion energy : 15.517241379310 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 0.39543230 1.00508859 3.35261466
Time used in DERHAM is 0.13 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 4.65 seconds
Total CPU time used in HERMIT: 4.99 seconds
Total wall time used in HERMIT: 1.27 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
-26.383656 -7.697807 -1.672418 -0.798559 -0.418828
-0.213833
Huckel EWMO eigenvalues for symmetry : 2
-0.751617 -0.288283
Huckel EWMO eigenvalues for symmetry : 3
-0.751617 -0.288283
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 09:44:00 2020
Host name : nazare086.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 1.21 seconds
WALL time used in FORMSUP is 1.00 seconds
@ 1 -123.997542636 1.66D+00 -1.24D+02 5 1 1 0
Virial theorem: -V/T = 1.991642
@ MULPOP B 0.58; F -0.58;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -124.101051495 5.78D-01 -1.04D-01 5 1 1 0
Virial theorem: -V/T = 2.009931
@ MULPOP B 0.37; F -0.37;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -124.115097044 2.07D-01 -1.40D-02 5 1 1 0
Virial theorem: -V/T = 2.000596
@ MULPOP B 0.41; F -0.41;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -124.117749502 5.38D-02 -2.65D-03 5 1 1 0
Virial theorem: -V/T = 2.003132
@ MULPOP B 0.39; F -0.39;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -124.118259404 2.03D-02 -5.10D-04 5 1 1 0
Virial theorem: -V/T = 2.002984
@ MULPOP B 0.39; F -0.39;
5 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 6 -124.118350939 4.36D-03 -9.15D-05 5 1 1 0
Virial theorem: -V/T = 2.002975
@ MULPOP B 0.39; F -0.39;
-----------------------------------------------------------------------------
@ 7 -124.118354303 5.52D-04 -3.36D-06 5 1 1 0
Virial theorem: -V/T = 2.002992
@ MULPOP B 0.39; F -0.39;
-----------------------------------------------------------------------------
@ 8 -124.118354360 7.03D-05 -5.71D-08 5 1 1 0
Virial theorem: -V/T = 2.002991
@ MULPOP B 0.39; F -0.39;
-----------------------------------------------------------------------------
@ 9 -124.118354361 6.39D-06 -7.14D-10 5 1 1 0
Virial theorem: -V/T = 2.002991
@ MULPOP B 0.39; F -0.39;
-----------------------------------------------------------------------------
@ 10 -124.118354361 8.23D-07 -3.64D-12 5 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -124.118354360950 8.23D-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 -26.30711349 -7.77088000 -1.57436267 -0.74209015 -0.44053678
0.11987134 0.13420880 0.33263213 0.36540510 0.42284593
0.48899608 0.63360387 0.73042962 1.06566622 1.06984200
1.13690678 1.17147603 1.25830122 1.52407133 1.80880826
1.80896629 2.15513749 2.30005534 2.38937474 2.53359476
2 B1 -0.65256811 0.04768993 0.20580278 0.43096596 0.64938196
0.73262205 1.10099495 1.19872680 1.38793417 1.51129895
2.19210848 2.41746616 2.42976848 3.35508586 3.80536558
3.90184652 4.02507137 4.07502070 4.59414491 4.94914895
5.33009758
3 B2 -0.65256811 0.04768993 0.20580278 0.43096596 0.64938196
0.73262205 1.10099495 1.19872680 1.38793417 1.51129895
2.19210848 2.41746616 2.42976848 3.35508586 3.80536558
3.90184652 4.02507137 4.07502070 4.59414491 4.94914895
5.33009758
4 A2 0.36540510 1.06566622 1.17147603 1.80896629 2.38937474
3.36324010 3.42060305 3.93167881 4.94246996 5.04356969
5.48811898 11.96983526 12.04249460 14.99697873 15.41352582
31.44207730
E(LUMO) : 0.04768993 au (symmetry 2)
- E(HOMO) : -0.44053678 au (symmetry 1)
------------------------------------------
gap : 0.48822672 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 2.449 1.311
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -124.118354360950
@ Nuclear repulsion: 15.517241379310
@ Electronic energy: -139.635595740260
@ Final gradient norm: 0.000000822842
Date and time (Linux) : Wed Jan 22 09:44:02 2020
Host name : nazare086.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 0.9989 -0.0066 0.0038 -0.0035 0.1423 -0.0689
2 B :s 0.0001 -0.0066 0.1181 -0.5033 -0.8319 0.8630 -0.5951
3 B :s -0.0000 -0.0089 0.0008 -0.0687 0.0461 4.2947 -2.0320
4 B :s -0.0000 0.0166 -0.0325 0.1622 -0.1045 -4.6103 2.7401
5 B :s 0.0000 0.0019 -0.0202 0.1478 -0.1124 -7.9775 2.8765
6 B :pz 0.0001 0.0330 0.1131 -0.2560 0.4918 -0.2663 -0.1851
7 B :pz -0.0001 -0.0187 -0.0016 -0.0190 -0.0140 -0.1837 -0.6442
8 B :pz 0.0003 -0.0205 -0.0514 0.1510 -0.0364 1.1547 3.0961
9 B :pz -0.0000 -0.0082 -0.0241 0.0744 -0.0801 -0.4325 -1.5792
10 B :dxx -0.0000 0.0009 -0.0015 0.0043 -0.0038 -0.1815 0.0860
11 B :dyy -0.0000 0.0009 -0.0015 0.0043 -0.0038 -0.1815 0.0860
12 B :dzz 0.0000 0.0010 0.0049 -0.0031 0.0023 -0.1905 0.0924
13 B :dxx 0.0000 -0.0030 -0.0034 -0.0099 0.0105 1.4349 -0.7002
14 B :dyy 0.0000 -0.0030 -0.0034 -0.0099 0.0105 1.4349 -0.7002
15 B :dzz -0.0002 -0.0046 0.0029 -0.0415 0.0346 1.5118 -0.6934
16 B :dxx -0.0000 -0.0005 -0.0031 -0.0099 0.0105 1.4934 -0.6386
17 B :dyy -0.0000 -0.0005 -0.0031 -0.0099 0.0105 1.4934 -0.6386
18 B :dzz 0.0000 -0.0008 0.0011 -0.0027 0.0209 1.6823 -0.5470
19 B :fxxz -0.0000 0.0009 -0.0003 0.0002 -0.0003 -0.0028 -0.0151
20 B :fyyz -0.0000 0.0009 -0.0003 0.0002 -0.0003 -0.0028 -0.0151
21 B :fzzz -0.0000 0.0008 0.0019 -0.0024 0.0008 -0.0032 -0.0153
22 B :fxxz -0.0000 0.0008 0.0008 -0.0068 -0.0022 -0.0995 -0.3056
23 B :fyyz -0.0000 0.0008 0.0008 -0.0068 -0.0022 -0.0995 -0.3056
24 B :fzzz -0.0001 0.0004 0.0031 -0.0096 -0.0013 -0.0639 -0.2957
25 B :g500 -0.0000 0.0002 0.0000 0.0005 -0.0007 -0.0589 0.0289
26 B :g500 -0.0000 0.0003 0.0000 0.0010 -0.0013 -0.1178 0.0579
27 B :g500 0.0000 0.0004 0.0001 0.0021 -0.0016 -0.1231 0.0586
28 B :g500 -0.0000 0.0002 0.0000 0.0005 -0.0007 -0.0589 0.0289
29 B :g500 0.0000 0.0004 0.0001 0.0021 -0.0016 -0.1231 0.0586
30 B :g500 0.0000 0.0002 0.0007 0.0012 -0.0008 -0.0615 0.0297
31 F :s 1.0017 0.0000 -0.0081 0.0001 0.0002 0.0032 0.0090
32 F :s 0.0066 0.0009 0.9311 0.1817 0.0634 0.1230 0.1756
33 F :s -0.0000 -0.0005 0.0059 0.0133 -0.0039 -0.0141 -0.0673
34 F :s -0.0023 0.0005 -0.0047 -0.0036 0.0077 0.1059 0.0301
35 F :s -0.0029 0.0030 -0.0134 0.0316 0.0309 -0.3972 0.3136
36 F :pz -0.0045 -0.0013 -0.0513 0.8031 -0.3316 0.0179 -0.1349
37 F :pz 0.0024 0.0017 0.0019 -0.0009 0.0011 0.0395 0.0565
38 F :pz 0.0020 -0.0049 -0.0136 -0.0286 0.0049 -0.2069 -0.2387
39 F :pz 0.0010 -0.0005 0.0062 0.0021 -0.0292 0.3654 0.1526
46 F :dxx 0.0002 -0.0003 0.0041 0.0079 -0.0031 0.0121 -0.0484
47 F :dyy 0.0002 -0.0003 0.0041 0.0079 -0.0031 0.0121 -0.0484
48 F :dzz 0.0003 0.0008 0.0093 -0.0068 0.0016 -0.0148 -0.0433
52 F :fxxz -0.0001 0.0006 0.0010 0.0025 -0.0008 0.0230 0.0217
53 F :fyyz -0.0001 0.0006 0.0010 0.0025 -0.0008 0.0230 0.0217
54 F :fzzz -0.0001 0.0003 -0.0001 0.0052 -0.0018 0.0240 0.0238
Orbital 8 9 10 11 12 13 14
1 B :s 0.0625 0.0000 0.1341 0.3034 0.0378 -0.0238 -0.0000
2 B :s 0.4807 0.0000 0.1924 0.8220 0.1223 -0.3298 -0.0000
3 B :s 2.0676 0.0000 5.2882 9.8411 0.8953 -1.2235 -0.0000
4 B :s -2.7879 -0.0000 -11.3000 -13.9989 -1.0184 4.6662 0.0000
5 B :s -2.8939 -0.0000 -2.6381 -10.1155 -1.3393 -1.7581 0.0000
6 B :pz 0.5921 -0.0000 -0.4670 0.1959 1.0065 -0.9637 0.0000
7 B :pz -0.9072 0.0000 0.7412 -0.3916 2.6212 -1.2375 -0.0000
8 B :pz 4.1333 -0.0000 -5.4064 2.8647 -10.8725 7.0152 0.0000
9 B :pz -1.5489 0.0000 0.6671 -0.0042 0.5925 -1.1231 -0.0000
10 B :dxx -0.0617 -0.1308 -0.2025 -0.4291 0.0034 0.1247 0.3479
11 B :dyy -0.0617 0.1308 -0.2025 -0.4291 0.0034 0.1247 -0.3479
12 B :dzz -0.1202 -0.0000 -0.1993 -0.4126 -0.1884 -0.1753 0.0000
13 B :dxx 0.5894 0.7485 1.6980 3.3668 0.0095 -0.9167 -2.4273
14 B :dyy 0.5894 -0.7485 1.6980 3.3668 0.0095 -0.9167 2.4273
15 B :dzz 0.8081 0.0000 1.6051 3.3212 1.2694 0.9791 -0.0000
16 B :dxx 0.8366 -0.6624 1.3547 2.6936 0.4718 0.3660 0.5782
17 B :dyy 0.8366 0.6624 1.3547 2.6936 0.4718 0.3660 -0.5782
18 B :dzz 0.2241 0.0000 -0.3208 3.8252 -0.4287 -0.0155 -0.0000
19 B :fxxz -0.0216 0.0004 0.0002 0.0017 0.0511 -0.0192 0.0081
20 B :fyyz -0.0216 -0.0004 0.0002 0.0017 0.0511 -0.0192 -0.0081
21 B :fzzz -0.0264 0.0000 0.0059 -0.0031 0.0593 -0.0163 -0.0000
22 B :fxxz -0.3925 -0.0066 0.3966 -0.2025 1.1464 -0.6057 -0.0876
23 B :fyyz -0.3925 0.0066 0.3966 -0.2025 1.1464 -0.6057 0.0876
24 B :fzzz -0.4656 0.0000 0.1554 -0.0651 1.2284 -0.4170 -0.0000
25 B :g500 -0.0186 -0.0627 -0.0652 -0.1414 0.0102 0.0555 0.1839
26 B :g500 -0.0371 -0.0000 -0.1303 -0.2829 0.0203 0.1109 0.0000
27 B :g500 -0.0587 -0.0626 -0.1288 -0.2747 -0.0781 -0.0352 0.1840
28 B :g500 -0.0186 0.0627 -0.0652 -0.1414 0.0102 0.0555 -0.1839
29 B :g500 -0.0587 0.0626 -0.1288 -0.2747 -0.0781 -0.0352 -0.1840
30 B :g500 -0.0465 -0.0000 -0.0841 -0.1230 -0.0765 -0.0740 0.0000
31 F :s 0.0107 -0.0000 0.0154 -0.0208 0.0194 0.0350 0.0000
32 F :s -0.0831 -0.0000 0.3089 -0.1968 0.0623 0.0697 0.0000
33 F :s -0.1114 -0.0000 -0.1943 0.2419 -0.2652 -0.3507 0.0000
34 F :s -0.0624 0.0000 -0.6712 0.5533 -0.2900 0.2882 -0.0000
35 F :s 0.9129 -0.0000 5.5628 -4.4004 2.1573 -0.8222 0.0000
36 F :pz 0.3886 0.0000 -0.1506 -0.0319 -0.0175 -0.4585 -0.0000
37 F :pz 0.1358 -0.0000 0.0097 -0.0067 0.0124 0.3639 0.0000
38 F :pz -0.5283 0.0000 0.1351 -0.0663 -0.2378 -1.7969 -0.0000
39 F :pz 0.1457 0.0000 -2.2750 1.1410 0.7978 2.5932 -0.0000
40 F :dxx -0.0043 -0.0006 -0.0033 0.0067 -0.0098 -0.0133 -0.0011
41 F :dyy -0.0043 0.0006 -0.0033 0.0067 -0.0098 -0.0133 0.0011
42 F :dzz -0.0044 0.0000 -0.0068 0.0077 -0.0013 -0.0107 -0.0000
43 F :dxx -0.0093 -0.0014 -0.0154 0.0207 -0.0174 -0.0202 -0.0035
44 F :dyy -0.0093 0.0014 -0.0154 0.0207 -0.0174 -0.0202 0.0035
45 F :dzz -0.0042 -0.0000 -0.0150 0.0120 -0.0268 -0.0335 0.0000
46 F :dxx -0.0955 -0.0041 -0.2944 0.3017 -0.2116 -0.1427 -0.0362
47 F :dyy -0.0955 0.0041 -0.2944 0.3017 -0.2116 -0.1427 0.0362
48 F :dzz -0.0431 -0.0000 -0.1163 0.1721 -0.2961 -0.3293 0.0000
49 F :fxxz 0.0008 -0.0001 -0.0056 0.0034 0.0052 0.0114 0.0008
50 F :fyyz 0.0008 0.0001 -0.0056 0.0034 0.0052 0.0114 -0.0008
51 F :fzzz 0.0011 -0.0000 -0.0036 0.0019 0.0053 0.0105 0.0000
52 F :fxxz 0.0527 0.0014 -0.0187 0.0105 0.0428 0.1912 -0.0013
53 F :fyyz 0.0527 -0.0014 -0.0187 0.0105 0.0428 0.1912 0.0013
54 F :fzzz 0.0500 -0.0000 -0.0357 0.0188 0.0336 0.1971 0.0000
56 F :g500 -0.0021 -0.0000 -0.0018 0.0037 -0.0089 -0.0110 0.0000
Orbital 15
1 B :s 0.3298
2 B :s 1.8877
3 B :s 11.2241
4 B :s -24.9893
5 B :s -3.2994
6 B :pz 0.1723
7 B :pz 1.0137
8 B :pz -8.3098
9 B :pz -0.0674
10 B :dxx -0.4814
11 B :dyy -0.4814
12 B :dzz -0.3271
13 B :dxx 3.8923
14 B :dyy 3.8923
15 B :dzz 2.9687
16 B :dxx 1.6027
17 B :dyy 1.6027
18 B :dzz -0.2997
22 B :fxxz 0.4367
23 B :fyyz 0.4367
24 B :fzzz 0.1510
25 B :g500 -0.1613
26 B :g500 -0.3226
27 B :g500 -0.2608
28 B :g500 -0.1613
29 B :g500 -0.2608
30 B :g500 -0.1205
31 F :s 0.1208
32 F :s 0.1214
33 F :s -1.5858
34 F :s -2.4069
35 F :s 16.9836
36 F :pz 0.0112
37 F :pz 0.0956
38 F :pz -0.3256
39 F :pz -3.8801
40 F :dxx -0.0456
41 F :dyy -0.0456
42 F :dzz -0.0497
43 F :dxx -0.1188
44 F :dyy -0.1188
45 F :dzz -0.1115
46 F :dxx -1.5776
47 F :dyy -1.5776
48 F :dzz -1.3398
52 F :fxxz 0.0365
53 F :fyyz 0.0365
54 F :fzzz 0.0178
55 F :g500 -0.0151
56 F :g500 -0.0303
57 F :g500 -0.0345
58 F :g500 -0.0151
59 F :g500 -0.0345
60 F :g500 -0.0192
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :px -0.1453 -0.6838 0.5869 -0.1423 -1.3687 0.0745 -0.0697
2 B :px -0.0032 -0.1662 -0.9289 0.0174 -2.5097 0.2828 -0.0011
3 B :px 0.0497 0.8761 4.5252 -0.0713 11.0961 -1.4100 0.0213
4 B :px 0.0144 -0.6758 -1.8963 -0.0656 -1.1342 -0.3386 -0.1100
5 B :dxz -0.0063 0.0116 -0.0079 -0.2971 0.0277 0.0650 -0.6824
6 B :dxz -0.0189 -0.0624 0.0651 1.7277 -0.2172 -0.4911 4.8040
7 B :dxz -0.0181 0.0342 -0.0522 -1.5859 0.1709 -0.8060 -1.3611
8 B :fxxx -0.0001 -0.0062 -0.0230 -0.0009 -0.0563 0.0017 -0.0014
9 B :fxyy -0.0001 -0.0062 -0.0230 -0.0009 -0.0563 0.0017 -0.0014
10 B :fxzz -0.0035 -0.0043 -0.0233 0.0016 -0.0540 0.0175 -0.0007
11 B :fxxx -0.0025 -0.0910 -0.4395 0.0021 -1.1572 0.1284 -0.0232
12 B :fxyy -0.0025 -0.0910 -0.4395 0.0021 -1.1572 0.1284 -0.0232
13 B :fxzz -0.0109 -0.0871 -0.4460 -0.0075 -1.1755 0.0232 0.0244
14 B :g500 0.0002 0.0054 -0.0047 -0.1434 0.0164 0.0382 -0.3600
15 B :g500 0.0002 0.0054 -0.0047 -0.1434 0.0164 0.0382 -0.3600
16 B :g500 -0.0013 0.0056 -0.0051 -0.1428 0.0143 0.0370 -0.3625
17 F :px -0.9378 0.2361 -0.0639 0.2569 -0.0304 -0.3888 -0.3130
18 F :px 0.0091 0.0288 0.0156 -0.0115 -0.0044 0.8381 0.2365
19 F :px -0.0065 -0.1393 -0.0756 0.0835 0.0051 -3.8523 -1.0569
20 F :px -0.0229 0.1324 0.0029 0.3408 -0.1396 2.6238 0.8039
23 F :dxz 0.0148 0.0026 -0.0170 0.0090 -0.0071 -0.0315 -0.0519
24 F :fxxx -0.0005 0.0009 0.0005 -0.0011 0.0005 0.0176 0.0026
25 F :fxyy -0.0005 0.0009 0.0005 -0.0011 0.0005 0.0176 0.0026
26 F :fxzz -0.0007 0.0008 0.0004 -0.0009 -0.0002 0.0163 0.0037
27 F :fxxx 0.0004 0.0151 0.0078 -0.0109 0.0010 0.3944 0.0983
28 F :fxyy 0.0004 0.0151 0.0078 -0.0109 0.0010 0.3944 0.0983
29 F :fxzz -0.0023 0.0148 0.0096 -0.0101 0.0000 0.3989 0.1003
Orbital 8 9 10 11
1 B :px -0.0000 0.0738 -1.1336 -0.0762
2 B :px 0.0000 0.2311 2.1032 -0.0868
3 B :px -0.0000 -1.0952 -10.0087 0.1027
4 B :px 0.0000 -0.0513 1.2452 -0.2057
5 B :dxz -0.0000 -0.0809 -0.0255 0.6396
6 B :dxz -0.0000 0.6058 0.0864 -3.1902
7 B :dxz -0.0000 -0.7088 -0.0890 -0.2371
8 B :fxxx 0.0260 -0.0151 0.0725 -0.0123
9 B :fxyy -0.0781 -0.0151 0.0725 -0.0123
10 B :fxzz 0.0000 0.0839 0.0774 0.0551
11 B :fxxx -0.2174 0.2930 1.4766 0.0049
12 B :fxyy 0.6522 0.2930 1.4766 0.0049
13 B :fxzz 0.0000 -0.7758 1.4466 -0.5302
14 B :g500 -0.0013 -0.0399 -0.0072 0.2895
15 B :g500 0.0038 -0.0399 -0.0072 0.2895
16 B :g500 0.0000 -0.0672 -0.0043 0.2921
17 F :px 0.0000 0.1364 -0.0611 0.6017
18 F :px 0.0000 -0.2229 0.0694 1.4391
19 F :px -0.0000 0.9290 -0.3002 -6.2119
20 F :px 0.0000 0.6875 0.2086 1.7393
21 F :dxz -0.0000 0.0119 -0.0031 -0.0002
22 F :dxz -0.0000 0.0040 -0.0025 -0.1169
23 F :dxz 0.0000 -0.0685 -0.0055 -1.1383
24 F :fxxx 0.0000 -0.0009 0.0003 0.0291
25 F :fxyy -0.0001 -0.0009 0.0003 0.0291
26 F :fxzz 0.0000 -0.0086 0.0018 0.0278
27 F :fxxx -0.0009 -0.0995 0.0289 0.6755
28 F :fxyy 0.0027 -0.0995 0.0289 0.6755
29 F :fxzz 0.0000 -0.0538 0.0216 0.6891
30 F :g500 -0.0000 0.0042 -0.0006 0.0211
31 F :g500 0.0001 0.0042 -0.0006 0.0211
32 F :g500 -0.0000 0.0027 -0.0007 0.0215
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :py -0.1453 -0.6838 0.5869 -0.1423 -1.3687 0.0745 -0.0697
2 B :py -0.0032 -0.1662 -0.9289 0.0174 -2.5097 0.2828 -0.0011
3 B :py 0.0497 0.8761 4.5252 -0.0713 11.0961 -1.4100 0.0213
4 B :py 0.0144 -0.6758 -1.8963 -0.0656 -1.1342 -0.3386 -0.1100
5 B :dyz -0.0063 0.0116 -0.0079 -0.2971 0.0277 0.0650 -0.6824
6 B :dyz -0.0189 -0.0624 0.0651 1.7277 -0.2172 -0.4911 4.8040
7 B :dyz -0.0181 0.0342 -0.0522 -1.5859 0.1709 -0.8060 -1.3611
8 B :fxxy -0.0001 -0.0062 -0.0230 -0.0009 -0.0563 0.0017 -0.0014
9 B :fyyy -0.0001 -0.0062 -0.0230 -0.0009 -0.0563 0.0017 -0.0014
10 B :fyzz -0.0035 -0.0043 -0.0233 0.0016 -0.0540 0.0175 -0.0007
11 B :fxxy -0.0025 -0.0910 -0.4395 0.0021 -1.1572 0.1284 -0.0232
12 B :fyyy -0.0025 -0.0910 -0.4395 0.0021 -1.1572 0.1284 -0.0232
13 B :fyzz -0.0109 -0.0871 -0.4460 -0.0075 -1.1755 0.0232 0.0244
14 B :g500 0.0002 0.0054 -0.0047 -0.1434 0.0164 0.0382 -0.3600
15 B :g500 0.0002 0.0054 -0.0047 -0.1434 0.0164 0.0382 -0.3600
16 B :g500 -0.0013 0.0056 -0.0051 -0.1428 0.0143 0.0370 -0.3625
17 F :py -0.9378 0.2361 -0.0639 0.2569 -0.0304 -0.3888 -0.3130
18 F :py 0.0091 0.0288 0.0156 -0.0115 -0.0044 0.8381 0.2365
19 F :py -0.0065 -0.1393 -0.0756 0.0835 0.0051 -3.8523 -1.0569
20 F :py -0.0229 0.1324 0.0029 0.3408 -0.1396 2.6238 0.8039
23 F :dyz 0.0148 0.0026 -0.0170 0.0090 -0.0071 -0.0315 -0.0519
24 F :fxxy -0.0005 0.0009 0.0005 -0.0011 0.0005 0.0176 0.0026
25 F :fyyy -0.0005 0.0009 0.0005 -0.0011 0.0005 0.0176 0.0026
26 F :fyzz -0.0007 0.0008 0.0004 -0.0009 -0.0002 0.0163 0.0037
27 F :fxxy 0.0004 0.0151 0.0078 -0.0109 0.0010 0.3944 0.0983
28 F :fyyy 0.0004 0.0151 0.0078 -0.0109 0.0010 0.3944 0.0983
29 F :fyzz -0.0023 0.0148 0.0096 -0.0101 0.0000 0.3989 0.1003
Orbital 8 9 10 11
1 B :py 0.0000 0.0738 -1.1336 -0.0762
2 B :py 0.0000 0.2311 2.1032 -0.0868
3 B :py -0.0000 -1.0952 -10.0087 0.1027
4 B :py 0.0000 -0.0513 1.2452 -0.2057
5 B :dyz -0.0000 -0.0809 -0.0255 0.6396
6 B :dyz 0.0000 0.6058 0.0864 -3.1902
7 B :dyz 0.0000 -0.7088 -0.0890 -0.2371
8 B :fxxy -0.0781 -0.0151 0.0725 -0.0123
9 B :fyyy 0.0260 -0.0151 0.0725 -0.0123
10 B :fyzz 0.0000 0.0839 0.0774 0.0551
11 B :fxxy 0.6522 0.2930 1.4766 0.0049
12 B :fyyy -0.2174 0.2930 1.4766 0.0049
13 B :fyzz 0.0000 -0.7758 1.4466 -0.5302
14 B :g500 0.0038 -0.0399 -0.0072 0.2895
15 B :g500 -0.0013 -0.0399 -0.0072 0.2895
16 B :g500 0.0000 -0.0672 -0.0043 0.2921
17 F :py 0.0000 0.1364 -0.0611 0.6017
18 F :py -0.0000 -0.2229 0.0694 1.4391
19 F :py 0.0000 0.9290 -0.3002 -6.2119
20 F :py -0.0000 0.6875 0.2086 1.7393
21 F :dyz -0.0000 0.0119 -0.0031 -0.0002
22 F :dyz 0.0000 0.0040 -0.0025 -0.1169
23 F :dyz 0.0000 -0.0685 -0.0055 -1.1383
24 F :fxxy -0.0001 -0.0009 0.0003 0.0291
25 F :fyyy 0.0000 -0.0009 0.0003 0.0291
26 F :fyzz 0.0000 -0.0086 0.0018 0.0278
27 F :fxxy 0.0027 -0.0995 0.0289 0.6755
28 F :fyyy -0.0009 -0.0995 0.0289 0.6755
29 F :fyzz -0.0000 -0.0538 0.0216 0.6891
30 F :g500 0.0001 0.0042 -0.0006 0.0211
31 F :g500 -0.0000 0.0042 -0.0006 0.0211
32 F :g500 -0.0000 0.0027 -0.0007 0.0215
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :dxy 0.2616 0.6959 0.1423 0.0213 1.6132 0.0000 0.0252
2 B :dxy -1.4971 -4.8547 -1.0080 -0.2080 -7.0316 0.0000 -0.0741
3 B :dxy 1.3248 1.1564 0.1856 -0.1154 0.8524 0.0000 -0.0307
4 B :fxyz -0.0009 0.0161 -0.1152 0.0551 0.0199 -0.0000 -0.2062
5 B :fxyz 0.0132 -0.1752 0.9540 -0.5825 -0.0342 0.0000 0.0422
6 B :g500 0.1255 0.3678 0.0752 0.0060 0.7301 -0.2887 0.1075
7 B :g500 0.1255 0.3678 0.0752 0.0060 0.7301 0.2887 0.1075
8 B :g500 0.1251 0.3680 0.0847 0.0467 0.7353 -0.0000 -0.5867
10 F :dxy 0.0027 -0.0070 0.0158 0.1023 0.0040 0.0000 0.0293
11 F :dxy 0.0082 -0.0724 0.2092 1.0941 0.0599 -0.0000 0.2818
12 F :fxyz 0.0001 0.0016 -0.0042 -0.0001 0.0015 -0.0000 -0.0256
13 F :fxyz -0.0028 -0.0027 0.0150 0.0027 -0.0112 -0.0000 0.2638
14 F :g500 0.0003 0.0012 -0.0031 -0.0233 -0.0013 -0.0004 -0.0063
15 F :g500 0.0003 0.0012 -0.0031 -0.0233 -0.0013 0.0004 -0.0063
16 F :g500 0.0004 0.0010 -0.0045 -0.0228 -0.0005 -0.0000 -0.0096
Orbital 8 9 10
1 B :dxy -0.0022 0.1097 -0.3337
2 B :dxy -0.0100 3.2646 -4.4688
3 B :dxy 0.0166 -0.3217 0.3972
4 B :fxyz -1.1744 0.1303 0.0894
5 B :fxyz 0.6123 0.0866 0.0404
6 B :g500 -0.0223 -0.4363 0.5527
7 B :g500 -0.0223 -0.4363 0.5527
8 B :g500 0.1648 -0.1371 0.7272
9 F :dxy -0.0019 -0.0575 -0.0400
10 F :dxy -0.0311 -0.0259 -0.0166
11 F :dxy -0.1344 0.0395 0.0552
12 F :fxyz -0.0090 -0.0676 -0.0421
13 F :fxyz 0.0709 0.8380 0.5228
14 F :g500 0.0001 -0.0380 -0.0264
15 F :g500 0.0001 -0.0380 -0.0264
16 F :g500 -0.0082 -0.0347 -0.0206
Total CPU time used in SIRIUS : 2.55 seconds
Total wall time used in SIRIUS : 1.34 seconds
Date and time (Linux) : Wed Jan 22 09:44:02 2020
Host name : nazare086.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 : -124.5476393016948720
Iter. 1: Coupled cluster CC2 energy : -124.5472328222305265
Iter. 2: Coupled cluster CC2 energy : -124.5532741598268984
Iter. 3: Coupled cluster CC2 energy : -124.5561131094093952
Iter. 4: Coupled cluster CC2 energy : -124.5563310473242353
Iter. 5: Coupled cluster CC2 energy : -124.5563637093502507
Iter. 6: Coupled cluster CC2 energy : -124.5564086364443170
Iter. 7: Coupled cluster CC2 energy : -124.5564167314569062
Iter. 8: Coupled cluster CC2 energy : -124.5564139575467806
Iter. 9: Coupled cluster CC2 energy : -124.5564136941968343
Iter. 10: Coupled cluster CC2 energy : -124.5564135846253180
Iter. 11: Coupled cluster CC2 energy : -124.5564134886834182
Iter. 12: Coupled cluster CC2 energy : -124.5564134441769681
Iter. 13: Coupled cluster CC2 energy : -124.5564134191824337
Iter. 14: Coupled cluster CC2 energy : -124.5564134031385919
Iter. 15: Coupled cluster CC2 energy : -124.5564133993668889
CC2 energy converged to within 0.10D-07 is -124.556413399367
Final 2-norm of the CC vector function: 4.21226106D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1183543609
Total MP2 energy: -124.5476393017
Total CC2 energy: -124.5564133994
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 118745
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.221
Start vector guessed from diagonal
... selected element no.222
Start vector guessed from diagonal
... selected element no.276
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3083611562 8.3909338966
2 0.3151418608 8.5754462560
3 0.3588183658 9.7639444139
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.248052243175124
@@ 1 2 -124.241271538524003
@@ 1 3 -124.197595033546492
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1502 %
Double Excitation Contribution : 7.8498 %
||T1||/||T2|| : 3.4262
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 | | 0.635556 |
| 2 2 | 2 1 | 277 | | -0.225477 |
| 3 3 | 1 1 | 307 | | -0.635532 |
| 3 3 | 2 1 | 308 | | 0.225469 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.085959 |
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | 0.060569 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.085956 |
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.060567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.191990
Printed all double excitations greater than 0.056035
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5754 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1420 %
Double Excitation Contribution : 8.8580 %
||T1||/||T2|| : 3.2077
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 | | 0.253612 |
| 1 1 | 2 5 | 222 | | 0.277841 |
| 2 2 | 1 1 | 276 | | 0.564008 |
| 2 2 | 2 1 | 277 | | -0.197708 |
| 3 3 | 1 1 | 307 | | 0.563968 |
| 3 3 | 2 1 | 308 | | -0.197695 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.077919 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.130956 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.077914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9408
Printed all single excitations greater than 0.190937
Printed all double excitations greater than 0.059525
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7639 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8996 %
Double Excitation Contribution : 5.1004 %
||T1||/||T2|| : 4.3135
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 | | 0.198009 |
| 1 1 | 2 5 | 222 | | 0.820278 |
| 2 2 | 1 1 | 276 | | -0.287380 |
| 3 3 | 1 1 | 307 | | -0.287380 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.058143 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | 0.046230 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | 0.070706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9422
Printed all single excitations greater than 0.194833
Printed all double excitations greater than 0.045168
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 237153
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.221
Start vector guessed from diagonal
... selected element no.222
Start vector guessed from diagonal
... selected element no.276
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2870257327 7.8103674894
2 0.2962619123 8.0616967233
3 0.3036377473 8.2624034023
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.269387666711694
@@ 1 2 -124.260151487032417
@@ 1 3 -124.252775652070866
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1183 %
Double Excitation Contribution (+/-): 0.3101 % / 0.5716 %
||T1||/||T2|| : 10.6029
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 | | 0.541808 |
| 1 1 | 2 5 | 222 | | 0.571513 |
| 1 1 | 3 5 | 223 | | -0.490862 |
| 2 2 | 1 1 | 276 | | 0.206820 |
| 3 3 | 1 1 | 307 | | 0.206822 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.020531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.199116
Printed all double excitations greater than 0.018779
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3468 %
Double Excitation Contribution (+/-): 1.3178 % / 1.3353 %
||T1||/||T2|| : 6.0573
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 | | 0.629770 |
| 2 2 | 2 1 | 277 | | -0.221929 |
| 3 3 | 1 1 | 307 | | 0.629829 |
| 3 3 | 2 1 | 308 | | -0.221941 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.063326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9465
Printed all single excitations greater than 0.197329
Printed all double excitations greater than 0.032577
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0298 %
Double Excitation Contribution (+/-): 0.8698 % / 2.1004 %
||T1||/||T2|| : 5.7156
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 | | 0.651215 |
| 2 2 | 2 1 | 277 | | -0.228319 |
| 3 3 | 1 1 | 307 | | -0.651239 |
| 3 3 | 2 1 | 308 | | 0.228322 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | -0.073221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.197007
Printed all double excitations greater than 0.034469
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no.126
Start vector guessed from diagonal
... selected element no.156
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2182725390 5.9394979212
2 0.4119639299 11.2101087769
3 0.4271458859 11.6232308144
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.338140860367346
@@ 2 2 -124.144449469477493
@@ 2 3 -124.129267513485274
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3673 %
Double Excitation Contribution : 3.6327 %
||T1||/||T2|| : 5.1505
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 | | 0.910264 |
| 2 1 | 2 5 | 126 | | -0.300263 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.041086 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.047523 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.048281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.196334
Printed all double excitations greater than 0.038119
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9460 %
Double Excitation Contribution : 4.0540 %
||T1||/||T2|| : 4.8649
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 | | 0.215230 |
| 2 1 | 1 5 | 125 | | 0.354051 |
| 2 1 | 2 5 | 126 | | 0.857200 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 26 32 4 3 | 119 142 | 31985 | 0.040278 |
| 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.043049 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.089275 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.044939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.195904
Printed all double excitations greater than 0.040269
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.6232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5199 %
Double Excitation Contribution : 7.4801 %
||T1||/||T2|| : 3.5169
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 | | 0.494064 |
| 1 2 | 2 1 | 157 | | 0.411945 |
| 2 1 | 1 4 | 94 | | -0.620520 |
| 2 1 | 2 4 | 95 | | 0.199953 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.056408 |
| 2 1 1 1 | 17 13 3 5 | 79 233 | 52511 | -0.064243 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.056110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9216
Printed all single excitations greater than 0.192375
Printed all double excitations greater than 0.054700
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no.126
Start vector guessed from diagonal
... selected element no.156
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1133335046 3.0839615376
2 0.3881032623 10.5608269843
3 0.4101980964 11.1620580044
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.443079894764026
@@ 2 2 -124.168310137040208
@@ 2 3 -124.146215302926379
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6141 %
Double Excitation Contribution (+/-): 0.0926 % / 0.2934 %
||T1||/||T2|| : 16.0661
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 | | 0.896099 |
| 2 1 | 2 5 | 126 | | -0.414726 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.012948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.199614
Printed all double excitations greater than 0.012425
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8225 %
Double Excitation Contribution (+/-): 0.6561 % / 1.5214 %
||T1||/||T2|| : 6.7025
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 | | -0.789371 |
| 2 1 | 2 4 | 95 | | 0.297772 |
| 2 1 | 1 5 | 125 | | 0.234340 |
| 2 1 | 2 5 | 126 | | 0.414276 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 30 4 3 | 95 140 | (-) 31509 | 0.029932 |
| 2 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | -0.029956 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.037096 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.040039 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | -0.039642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.197810
Printed all double excitations greater than 0.029513
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1621 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6386 %
Double Excitation Contribution (+/-): 0.3445 % / 1.0169 %
||T1||/||T2|| : 8.5121
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 | | 0.216001 |
| 2 1 | 1 4 | 94 | | 0.376083 |
| 2 1 | 1 5 | 125 | | 0.348579 |
| 2 1 | 2 5 | 126 | | 0.760106 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.025390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9423
Printed all single excitations greater than 0.198634
Printed all double excitations greater than 0.023335
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no.126
Start vector guessed from diagonal
... selected element no.172
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2182725390 5.9394979212
2 0.4119639299 11.2101087769
3 0.4271458859 11.6232308144
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.338140860367346
@@ 3 2 -124.144449469477252
@@ 3 3 -124.129267513485274
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3673 %
Double Excitation Contribution : 3.6327 %
||T1||/||T2|| : 5.1505
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 | | 0.910264 |
| 3 1 | 2 5 | 126 | | -0.300263 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.047523 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.041086 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.048281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.196334
Printed all double excitations greater than 0.038119
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9460 %
Double Excitation Contribution : 4.0540 %
||T1||/||T2|| : 4.8649
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 | | 0.215230 |
| 3 1 | 1 5 | 125 | | 0.354051 |
| 3 1 | 2 5 | 126 | | 0.857200 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 26 32 3 3 | 88 142 | 31954 | 0.040278 |
| 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.043049 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.089275 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.044939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.195904
Printed all double excitations greater than 0.040269
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.6232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5199 %
Double Excitation Contribution : 7.4801 %
||T1||/||T2|| : 3.5169
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 | | 0.494064 |
| 1 3 | 2 1 | 173 | | 0.411945 |
| 3 1 | 1 4 | 94 | | -0.620520 |
| 3 1 | 2 4 | 95 | | 0.199953 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.056110 |
| 3 1 1 1 | 16 37 3 5 | 78 257 | 57934 | -0.064243 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.056408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9216
Printed all single excitations greater than 0.192375
Printed all double excitations greater than 0.054700
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no.126
Start vector guessed from diagonal
... selected element no.172
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1133335046 3.0839615376
2 0.3881032623 10.5608269843
3 0.4101980964 11.1620580044
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.443079894764026
@@ 3 2 -124.168310137040180
@@ 3 3 -124.146215302926194
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6141 %
Double Excitation Contribution (+/-): 0.0926 % / 0.2934 %
||T1||/||T2|| : 16.0661
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 | | 0.896099 |
| 3 1 | 2 5 | 126 | | -0.414726 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.012948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.199614
Printed all double excitations greater than 0.012425
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8225 %
Double Excitation Contribution (+/-): 0.6561 % / 1.5214 %
||T1||/||T2|| : 6.7025
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 | | -0.789371 |
| 3 1 | 2 4 | 95 | | 0.297772 |
| 3 1 | 1 5 | 125 | | 0.234340 |
| 3 1 | 2 5 | 126 | | 0.414276 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 30 4 3 | 95 140 | (-) 31509 | 0.029932 |
| 3 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | -0.029956 |
| 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.039642 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.040039 |
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.037096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.197810
Printed all double excitations greater than 0.029513
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1621 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6386 %
Double Excitation Contribution (+/-): 0.3445 % / 1.0169 %
||T1||/||T2|| : 8.5121
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 | | 0.216001 |
| 3 1 | 1 4 | 94 | | 0.376083 |
| 3 1 | 1 5 | 125 | | 0.348579 |
| 3 1 | 2 5 | 126 | | 0.760106 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.025390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9423
Printed all single excitations greater than 0.198634
Printed all double excitations greater than 0.023335
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 99072
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.112
Start vector guessed from diagonal
... selected element no. 81
Start vector guessed from diagonal
... selected element no. 65
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3083613470 8.3909390898
2 0.3095721450 8.4238865793
3 0.5318263208 14.4717303490
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.248052052326074
@@ 4 2 -124.246841254330448
@@ 4 3 -124.024587078540804
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7266 %
Double Excitation Contribution : 9.2734 %
||T1||/||T2|| : 3.1279
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 | | 0.630616 |
| 2 3 | 2 1 | 113 | | -0.223724 |
| 3 2 | 1 1 | 81 | | 0.630616 |
| 3 2 | 2 1 | 82 | | -0.223724 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.081758 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.081758 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.088823 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.088823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.190501
Printed all double excitations greater than 0.060904
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3400 %
Double Excitation Contribution : 8.6600 %
||T1||/||T2|| : 3.2477
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 | | -0.632948 |
| 2 3 | 2 1 | 113 | | 0.223118 |
| 3 2 | 1 1 | 81 | | 0.632948 |
| 3 2 | 2 1 | 82 | | -0.223118 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.078693 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.078693 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.078693 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.078693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.191144
Printed all double excitations greater than 0.058856
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1824 %
Double Excitation Contribution : 8.8176 %
||T1||/||T2|| : 3.2157
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 | | 0.222293 |
| 2 3 | 2 1 | 113 | | 0.602121 |
| 3 2 | 1 1 | 81 | | 0.222293 |
| 3 2 | 2 1 | 82 | | 0.602121 |
| 4 1 | 1 5 | 65 | | -0.261634 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | -0.082600 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | -0.074259 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.074259 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.082600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.190979
Printed all double excitations greater than 0.059389
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 198002
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.112
Start vector guessed from diagonal
... selected element no. 81
Start vector guessed from diagonal
... selected element no. 65
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3036381351 8.2624139543
2 0.3091652944 8.4128156109
3 0.5325329744 14.4909593712
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.252775264294229
@@ 4 2 -124.247248104944205
@@ 4 3 -124.023880424956303
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0298 %
Double Excitation Contribution (+/-): 0.8697 % / 2.1004 %
||T1||/||T2|| : 5.7156
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 | | 0.651226 |
| 2 3 | 2 1 | 113 | | -0.228325 |
| 3 2 | 1 1 | 81 | | 0.651226 |
| 3 2 | 2 1 | 82 | | -0.228325 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.034784 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.034784 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.038436 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.038436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.197007
Printed all double excitations greater than 0.034468
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7870 %
Double Excitation Contribution (+/-): 0.8980 % / 2.3151 %
||T1||/||T2|| : 5.4885
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 | | -0.651892 |
| 2 3 | 2 1 | 113 | | 0.228578 |
| 3 2 | 1 1 | 81 | | 0.651892 |
| 3 2 | 2 1 | 82 | | -0.228578 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.036838 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.036838 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.044153 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.044153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.196761
Printed all double excitations greater than 0.035850
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2806 %
Double Excitation Contribution (+/-): 0.8738 % / 1.8456 %
||T1||/||T2|| : 5.9810
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 | | 0.552061 |
| 3 2 | 2 1 | 82 | | 0.552061 |
| 4 1 | 1 5 | 65 | | -0.525212 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.037856 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.034059 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.034059 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.037856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9437
Printed all single excitations greater than 0.197262
Printed all double excitations greater than 0.032981
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 : -124.5564133993668889
Iter. 1: Coupled cluster CCSD energy : -124.5452002225976003
Iter. 2: Coupled cluster CCSD energy : -124.5540363699944919
Iter. 3: Coupled cluster CCSD energy : -124.5589391613818577
Iter. 4: Coupled cluster CCSD energy : -124.5581852061645378
Iter. 5: Coupled cluster CCSD energy : -124.5582427841399209
Iter. 6: Coupled cluster CCSD energy : -124.5581839280259118
Iter. 7: Coupled cluster CCSD energy : -124.5581671319277461
Iter. 8: Coupled cluster CCSD energy : -124.5581625196000175
Iter. 9: Coupled cluster CCSD energy : -124.5581629631187184
Iter. 10: Coupled cluster CCSD energy : -124.5581617704667252
Iter. 11: Coupled cluster CCSD energy : -124.5581617890091479
Iter. 12: Coupled cluster CCSD energy : -124.5581617231847673
Iter. 13: Coupled cluster CCSD energy : -124.5581617330795865
CCSD energy converged to within 0.10D-07 is -124.558161733080
Final 2-norm of the CC vector function: 1.18286261D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1183543609
Total RSTAR energy: -124.5564133994
Total CCSD energy: -124.5581617331
+--------------------------------------------+
! 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 0.3293569722 8.9622591121
2 0.3419043401 9.3036903620
3 0.3725283069 10.1370108881
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.228804760905277
@@ 1 2 -124.216257392961467
@@ 1 3 -124.185633426181113
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8730 %
Double Excitation Contribution : 9.1270 %
||T1||/||T2|| : 3.1554
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 | | 0.629597 |
| 2 2 | 2 1 | 277 | | -0.220491 |
| 3 3 | 1 1 | 307 | | -0.629597 |
| 3 3 | 2 1 | 308 | | 0.220491 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | 0.074673 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | -0.067252 |
| 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | -0.074673 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.067252 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.190655
Printed all double excitations greater than 0.060422
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0736 %
Double Excitation Contribution : 5.9264 %
||T1||/||T2|| : 3.9842
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 | | 0.392403 |
| 1 1 | 2 5 | 222 | | 0.623054 |
| 1 1 | 3 5 | 223 | | -0.264179 |
| 2 2 | 1 1 | 276 | | 0.369837 |
| 3 3 | 1 1 | 307 | | 0.369837 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.056181 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | 0.048935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9440
Printed all single excitations greater than 0.193983
Printed all double excitations greater than 0.048688
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6005 %
Double Excitation Contribution : 9.3995 %
||T1||/||T2|| : 3.1046
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 | | -0.528246 |
| 1 1 | 2 5 | 222 | | 0.621228 |
| 2 2 | 1 1 | 276 | | -0.298734 |
| 3 3 | 1 1 | 307 | | -0.298734 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.061457 |
| 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | -0.069236 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | 0.115795 |
| 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | -0.069236 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.115795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9400
Printed all single excitations greater than 0.190369
Printed all double excitations greater than 0.061317
--------------------------
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 0.2938247131 7.9953771589
2 0.3135825486 8.5330152120
3 0.3244793233 8.8295315356
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.264337019966078
@@ 1 2 -124.244579184462737
@@ 1 3 -124.233682409738378
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9954 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0230 %
Double Excitation Contribution (+/-): 0.1957 % / 0.7813 %
||T1||/||T2|| : 10.0675
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 | | 0.558537 |
| 1 1 | 2 5 | 222 | | 0.604773 |
| 1 1 | 3 5 | 223 | | -0.518995 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.019810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.199021
Printed all double excitations greater than 0.019769
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6913 %
Double Excitation Contribution (+/-): 0.9278 % / 1.3809 %
||T1||/||T2|| : 6.5049
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 | | 0.647594 |
| 2 2 | 2 1 | 277 | | -0.225726 |
| 3 3 | 1 1 | 307 | | 0.647594 |
| 3 3 | 2 1 | 308 | | -0.225726 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.038045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.197678
Printed all double excitations greater than 0.030389
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8295 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5695 %
Double Excitation Contribution (+/-): 0.6732 % / 1.7573 %
||T1||/||T2|| : 6.3359
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 | | 0.651484 |
| 2 2 | 2 1 | 277 | | -0.226101 |
| 3 3 | 1 1 | 307 | | -0.651484 |
| 3 3 | 2 1 | 308 | | 0.226101 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | -0.045526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.197555
Printed all double excitations greater than 0.031180
*******************************************************************************
--------------------------
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 0.2208060633 6.0084386241
2 0.4154775354 11.3057188461
3 0.4377756606 11.9124816984
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.337355669789204
@@ 2 2 -124.142684197688837
@@ 2 3 -124.120386072477800
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3632 %
Double Excitation Contribution : 5.6368 %
||T1||/||T2|| : 4.0915
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 | | 0.900872 |
| 2 1 | 2 5 | 126 | | -0.304445 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.051271 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.093297 |
| 1 1 2 1 | 47 21 1 4 | 202 186 | 42012 | -0.052183 |
| 3 3 2 1 | 25 10 1 4 | 105 103 | 90751 | 0.052183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.194281
Printed all double excitations greater than 0.047484
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0703 %
Double Excitation Contribution : 7.9297 %
||T1||/||T2|| : 3.4075
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 | | 0.197189 |
| 2 1 | 1 5 | 125 | | 0.340998 |
| 2 1 | 2 5 | 126 | | 0.847237 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 24 23 3 4 | 86 188 | 42348 | 0.068442 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.149618 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.091980 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.079434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.191907
Printed all double excitations greater than 0.056319
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0872 %
Double Excitation Contribution : 9.9128 %
||T1||/||T2|| : 3.0146
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 | | 0.385104 |
| 1 2 | 2 1 | 157 | | 0.377829 |
| 1 2 | 3 1 | 158 | | -0.201773 |
| 2 1 | 1 4 | 94 | | -0.679269 |
| 2 1 | 2 4 | 95 | | 0.225199 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.090203 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.080434 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.084146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9304
Printed all single excitations greater than 0.189829
Printed all double excitations greater than 0.062969
*******************************************************************************
--------------------------
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 0.1199100851 3.2629193975
2 0.3983420122 10.8394375421
3 0.4168301004 11.3425240134
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.438251647934493
@@ 2 2 -124.159819720838826
@@ 2 3 -124.141331632638938
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4493 %
Double Excitation Contribution (+/-): 0.0829 % / 0.4678 %
||T1||/||T2|| : 13.4385
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 | | 0.895133 |
| 2 1 | 2 5 | 126 | | -0.414321 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.021116 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.022322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.199449
Printed all double excitations greater than 0.014842
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8457 %
Double Excitation Contribution (+/-): 0.4675 % / 1.6867 %
||T1||/||T2|| : 6.7394
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 | | -0.757634 |
| 2 1 | 2 4 | 95 | | 0.297023 |
| 2 1 | 1 5 | 125 | | 0.258550 |
| 2 1 | 2 5 | 126 | | 0.445234 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | -0.041524 |
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.032746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.197834
Printed all double excitations greater than 0.029355
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1342 %
Double Excitation Contribution (+/-): 0.2511 % / 1.6147 %
||T1||/||T2|| : 7.2524
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 | | 0.435034 |
| 2 1 | 1 5 | 125 | | 0.333322 |
| 2 1 | 2 5 | 126 | | 0.748223 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.033090 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.040823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9290
Printed all single excitations greater than 0.198125
Printed all double excitations greater than 0.027319
*******************************************************************************
--------------------------
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 0.2208060633 6.0084386241
2 0.4154775354 11.3057188461
3 0.4377756606 11.9124816984
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.337355669789190
@@ 3 2 -124.142684197688979
@@ 3 3 -124.120386072477800
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3632 %
Double Excitation Contribution : 5.6368 %
||T1||/||T2|| : 4.0915
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 | | 0.900872 |
| 3 1 | 2 5 | 126 | | -0.304445 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.051271 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.093297 |
| 1 1 3 1 | 31 21 1 4 | 202 186 | 42012 | 0.052183 |
| 3 2 2 1 | 25 10 1 4 | 105 103 | 90751 | 0.052183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.194281
Printed all double excitations greater than 0.047484
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0703 %
Double Excitation Contribution : 7.9297 %
||T1||/||T2|| : 3.4075
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 | | 0.197189 |
| 3 1 | 1 5 | 125 | | 0.340998 |
| 3 1 | 2 5 | 126 | | 0.847237 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 24 23 3 4 | 86 188 | 42348 | 0.068442 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.149618 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.091980 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.079434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.191907
Printed all double excitations greater than 0.056319
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0872 %
Double Excitation Contribution : 9.9128 %
||T1||/||T2|| : 3.0146
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 | | 0.385104 |
| 1 3 | 2 1 | 173 | | 0.377829 |
| 1 3 | 3 1 | 174 | | -0.201773 |
| 3 1 | 1 4 | 94 | | -0.679269 |
| 3 1 | 2 4 | 95 | | 0.225199 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.090203 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.080434 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.084146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9304
Printed all single excitations greater than 0.189829
Printed all double excitations greater than 0.062969
*******************************************************************************
--------------------------
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 0.1199100851 3.2629193975
2 0.3983420122 10.8394375421
3 0.4168301004 11.3425240134
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.438251647934479
@@ 3 2 -124.159819720838840
@@ 3 3 -124.141331632639051
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4493 %
Double Excitation Contribution (+/-): 0.0829 % / 0.4678 %
||T1||/||T2|| : 13.4385
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 | | 0.895133 |
| 3 1 | 2 5 | 126 | | -0.414321 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.021116 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.022322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.199449
Printed all double excitations greater than 0.014842
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8457 %
Double Excitation Contribution (+/-): 0.4675 % / 1.6867 %
||T1||/||T2|| : 6.7394
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 | | -0.757634 |
| 3 1 | 2 4 | 95 | | 0.297023 |
| 3 1 | 1 5 | 125 | | 0.258550 |
| 3 1 | 2 5 | 126 | | 0.445234 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | -0.041524 |
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.032746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.197834
Printed all double excitations greater than 0.029355
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1342 %
Double Excitation Contribution (+/-): 0.2511 % / 1.6147 %
||T1||/||T2|| : 7.2524
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 | | 0.435034 |
| 3 1 | 1 5 | 125 | | 0.333322 |
| 3 1 | 2 5 | 126 | | 0.748223 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.033090 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.040823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9290
Printed all single excitations greater than 0.198125
Printed all double excitations greater than 0.027319
*******************************************************************************
--------------------------
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 0.3293581900 8.9622922505
2 0.3333488972 9.0708849179
3 0.4195900855 11.4176270263
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.228803543088915
@@ 4 2 -124.224812835872882
@@ 4 3 -124.138571647612721
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2417 %
Double Excitation Contribution : 10.7583 %
||T1||/||T2|| : 2.8801
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 | | 0.623914 |
| 2 3 | 2 1 | 113 | | -0.218518 |
| 3 2 | 1 1 | 81 | | 0.623914 |
| 3 2 | 2 1 | 82 | | -0.218518 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.148011 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.066644 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.066644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9512
Printed all single excitations greater than 0.188936
Printed all double excitations greater than 0.065600
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9439 %
Double Excitation Contribution : 7.0561 %
||T1||/||T2|| : 3.6293
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 | | -0.637862 |
| 2 3 | 2 1 | 113 | | 0.221682 |
| 3 2 | 1 1 | 81 | | 0.637862 |
| 3 2 | 2 1 | 82 | | -0.221682 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 16 1 1 3 | 171 63 | 14183 | -0.012530 |
| 4 2 2 1 | 3 1 1 4 | 158 94 | 21176 | 0.011148 |
| 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | 0.024041 |
| 4 2 2 1 | 9 1 1 5 | 164 125 | 28188 | 0.015476 |
| 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | -0.012042 |
| 1 2 3 1 | 43 1 1 3 | 214 63 | 14226 | 0.012530 |
| 1 2 3 1 | 40 1 1 5 | 211 125 | 28235 | -0.024041 |
| 1 2 3 1 | 41 1 1 5 | 212 125 | 28236 | 0.015476 |
| 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | 0.012042 |
| 3 1 1 2 | 1 1 5 1 | 125 156 | 35155 | 0.024041 |
| 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | -0.012042 |
| 3 1 1 2 | 1 2 5 1 | 125 157 | 35381 | -0.015476 |
| 3 1 1 2 | 1 4 3 1 | 63 159 | 35771 | -0.012530 |
| 3 1 1 2 | 1 19 4 1 | 94 174 | 39192 | -0.011148 |
| 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | 0.024041 |
| 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | -0.012042 |
| 3 1 1 2 | 1 25 5 1 | 125 180 | 40579 | 0.015476 |
| 3 1 1 2 | 1 32 3 1 | 63 187 | 42099 | -0.012530 |
| 4 1 1 1 | 7 45 1 3 | 7 155 | 72951 | -0.015933 |
| 4 1 1 1 | 13 47 2 3 | 29 157 | 73257 | -0.010853 |
| 4 1 1 1 | 12 47 4 3 | 60 157 | 73288 | 0.010853 |
| 4 1 1 1 | 5 27 1 4 | 5 192 | 78203 | -0.014181 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | 0.036043 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | -0.031580 |
| 4 1 1 1 | 11 27 4 4 | 59 192 | 78257 | 0.033755 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | 0.026033 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | -0.052890 |
| 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | 0.015933 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | 78261 | 0.027353 |
| 4 1 1 1 | 16 27 4 4 | 64 192 | 78262 | -0.014050 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | 78264 | 0.026424 |
| 4 1 1 1 | 3 27 5 4 | 67 192 | 78265 | 0.010853 |
| 4 1 1 1 | 7 27 5 4 | 71 192 | 78269 | 0.012983 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.051314 |
| 4 1 1 1 | 4 28 1 4 | 4 193 | 78344 | 0.017617 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | -0.028666 |
| 4 1 1 1 | 7 28 1 4 | 7 193 | 78347 | 0.025229 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | 78348 | 0.018076 |
| 4 1 1 1 | 14 28 1 4 | 14 193 | 78354 | 0.011496 |
| 4 1 1 1 | 11 29 4 4 | 59 194 | 78541 | -0.015761 |
| 4 1 1 1 | 16 29 4 4 | 64 194 | 78546 | 0.012938 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | 0.018840 |
| 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | 0.011648 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | 0.018200 |
| 4 1 1 1 | 12 34 5 4 | 76 199 | 79268 | 0.013303 |
| 4 1 1 1 | 15 45 2 5 | 31 265 | 88595 | -0.011942 |
| 4 1 1 1 | 16 45 2 5 | 32 265 | 88596 | 0.012364 |
| 4 1 1 1 | 2 45 3 5 | 34 265 | 88598 | -0.016815 |
| 4 1 1 1 | 7 45 3 5 | 39 265 | 88603 | 0.012543 |
| 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | 0.015933 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | 88708 | -0.027353 |
| 4 1 1 1 | 3 46 1 5 | 3 266 | 88709 | 0.014050 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | 88711 | -0.026424 |
| 4 1 1 1 | 6 46 1 5 | 6 266 | 88712 | 0.010853 |
| 4 1 1 1 | 10 46 1 5 | 10 266 | 88716 | -0.012983 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.051314 |
| 4 1 1 1 | 6 46 4 5 | 54 266 | 88760 | -0.017617 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | 0.028666 |
| 4 1 1 1 | 9 46 4 5 | 57 266 | 88763 | -0.025229 |
| 4 1 1 1 | 10 46 4 5 | 58 266 | 88764 | -0.018076 |
| 4 1 1 1 | 16 46 4 5 | 64 266 | 88770 | -0.011496 |
| 4 1 1 1 | 3 48 1 5 | 3 268 | 88993 | -0.012938 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | 89041 | 0.025211 |
| 4 1 1 1 | 5 48 4 5 | 53 268 | 89043 | -0.017879 |
| 4 1 1 1 | 8 48 4 5 | 56 268 | 89046 | -0.016505 |
| 4 1 1 1 | 15 53 1 5 | 15 273 | 89715 | -0.013303 |
| 4 1 1 1 | 4 53 2 5 | 20 273 | 89720 | 0.011779 |
| 3 1 2 1 | 12 26 1 4 | 92 191 | 78148 | 0.011942 |
| 3 1 2 1 | 13 26 1 4 | 93 191 | 78149 | -0.012364 |
| 3 1 2 1 | 15 26 1 4 | 95 191 | 78151 | 0.016815 |
| 3 1 2 1 | 20 26 1 4 | 100 191 | 78156 | -0.012543 |
| 3 1 2 1 | 1 34 1 4 | 81 199 | 79273 | -0.011779 |
| 3 1 2 1 | 6 45 1 5 | 86 265 | 88650 | 0.014181 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | -0.036043 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | 0.031580 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.051314 |
| 3 1 2 1 | 5 46 1 5 | 85 266 | 88791 | -0.016977 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | 0.034308 |
| 3 1 2 1 | 8 46 1 5 | 88 266 | 88794 | -0.033650 |
| 3 1 2 1 | 9 46 1 5 | 89 266 | 88795 | -0.021636 |
| 3 1 2 1 | 13 46 1 5 | 93 266 | 88799 | 0.012550 |
| 3 1 2 1 | 15 46 1 5 | 95 266 | 88801 | -0.014384 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.018200 |
| 2 1 3 1 | 7 44 1 3 | 118 154 | 72920 | 0.015933 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.051314 |
| 2 1 3 1 | 4 27 1 4 | 115 192 | 78313 | 0.016977 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | -0.034308 |
| 2 1 3 1 | 7 27 1 4 | 118 192 | 78316 | 0.033650 |
| 2 1 3 1 | 8 27 1 4 | 119 192 | 78317 | 0.021636 |
| 2 1 3 1 | 12 27 1 4 | 123 192 | 78321 | -0.012550 |
| 2 1 3 1 | 14 27 1 4 | 125 192 | 78323 | 0.014384 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | 78594 | -0.025211 |
| 2 1 3 1 | 3 29 1 4 | 114 194 | 78596 | 0.017879 |
| 2 1 3 1 | 6 29 1 4 | 117 194 | 78599 | 0.016505 |
| 2 1 3 1 | 29 45 1 5 | 140 265 | 88704 | -0.033755 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | -0.026033 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | 0.052890 |
| 2 1 3 1 | 29 47 1 5 | 140 267 | 88988 | 0.015761 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.018840 |
| 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | -0.011648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.192815
Printed all double excitations greater than 0.010625
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.4176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.7806 %
Double Excitation Contribution : 82.2194 %
||T1||/||T2|| : 0.4650
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 | | -0.126898 |
| 3 2 | 1 1 | 81 | | -0.126898 |
| 4 1 | 1 5 | 65 | | 0.358618 |
| 4 1 | 2 5 | 66 | | -0.101353 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.747527 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.321845 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.321845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.084334
Printed all double excitations greater than 0.181350
*******************************************************************************
--------------------------
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 0.3244816474 8.8295947764
2 0.3282270553 8.9315125090
3 0.4071755721 11.0798109321
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.233680085682423
@@ 4 2 -124.229934677811556
@@ 4 3 -124.150986161026353
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5696 %
Double Excitation Contribution (+/-): 0.6735 % / 1.7568 %
||T1||/||T2|| : 6.3361
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 | | 0.651484 |
| 2 3 | 2 1 | 113 | | -0.226096 |
| 3 2 | 1 1 | 81 | | 0.651484 |
| 3 2 | 2 1 | 82 | | -0.226096 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 2 1 1 5 | 157 125 | (-) 28181 | -0.008476 |
| 4 2 2 1 | 3 1 1 5 | 158 125 | (-) 28182 | 0.011235 |
| 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | 0.011766 |
| 4 2 2 1 | 9 1 1 5 | 164 125 | (-) 28188 | 0.007681 |
| 1 2 3 1 | 43 1 1 3 | 214 63 | (-) 14226 | -0.006376 |
| 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | 0.012221 |
| 1 2 3 1 | 41 1 1 5 | 212 125 | (-) 28236 | -0.007919 |
| 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | -0.012221 |
| 3 1 1 2 | 1 2 5 1 | 125 157 | (-) 35381 | 0.007919 |
| 3 1 1 2 | 1 4 3 1 | 63 159 | (-) 35771 | 0.006376 |
| 3 1 1 2 | 1 18 5 1 | 125 173 | (-) 38997 | 0.008476 |
| 3 1 1 2 | 1 19 5 1 | 125 174 | (-) 39223 | -0.011235 |
| 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | 0.011766 |
| 3 1 1 2 | 1 25 5 1 | 125 180 | (-) 40579 | 0.007681 |
| 4 1 1 1 | 5 27 1 4 | 5 192 | (-) 78203 | 0.007442 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | 0.013062 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | -0.018779 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | -0.012684 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | 0.016360 |
| 4 1 1 1 | 11 27 4 4 | 59 192 | (+) 78257 | 0.015537 |
| 4 1 1 1 | 11 27 4 4 | 59 192 | (-) 78257 | -0.017493 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | 0.015973 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | -0.013513 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | -0.029732 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | 0.027402 |
| 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | -0.007858 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | 0.011199 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | -0.014144 |
| 4 1 1 1 | 16 27 4 4 | 64 192 | (-) 78262 | 0.007209 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | 0.011667 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | -0.013664 |
| 4 1 1 1 | 7 27 5 4 | 71 192 | (-) 78269 | -0.006678 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.020409 |
| 4 1 1 1 | 4 28 1 4 | 4 193 | (-) 78344 | -0.007202 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | -0.009623 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | 0.013837 |
| 4 1 1 1 | 7 28 1 4 | 7 193 | (+) 78347 | 0.009866 |
| 4 1 1 1 | 7 28 1 4 | 7 193 | (-) 78347 | -0.012709 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | (+) 78348 | 0.006994 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | -0.008850 |
| 4 1 1 1 | 11 29 4 4 | 59 194 | (-) 78541 | 0.008266 |
| 4 1 1 1 | 16 29 4 4 | 64 194 | (-) 78546 | -0.006726 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | -0.008906 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | -0.007874 |
| 4 1 1 1 | 12 34 5 4 | 76 199 | (-) 79268 | -0.006812 |
| 4 1 1 1 | 16 45 2 5 | 32 265 | (-) 88596 | 0.006386 |
| 4 1 1 1 | 2 45 3 5 | 34 265 | (-) 88598 | -0.008676 |
| 4 1 1 1 | 7 45 3 5 | 39 265 | (-) 88603 | 0.006460 |
| 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | 0.007858 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | 0.011199 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | -0.014144 |
| 4 1 1 1 | 3 46 1 5 | 3 266 | (-) 88709 | 0.007209 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | 0.011667 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | -0.013664 |
| 4 1 1 1 | 10 46 1 5 | 10 266 | (-) 88716 | -0.006678 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.020409 |
| 4 1 1 1 | 6 46 4 5 | 54 266 | (-) 88760 | -0.007202 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | 0.013837 |
| 4 1 1 1 | 9 46 4 5 | 57 266 | (-) 88763 | -0.012709 |
| 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | -0.008850 |
| 4 1 1 1 | 3 48 1 5 | 3 268 | (-) 88993 | -0.006726 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | -0.010098 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | 0.013011 |
| 4 1 1 1 | 5 48 4 5 | 53 268 | (+) 89043 | 0.011224 |
| 4 1 1 1 | 5 48 4 5 | 53 268 | (-) 89043 | -0.009366 |
| 4 1 1 1 | 8 48 4 5 | 56 268 | (-) 89046 | -0.008429 |
| 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | 0.009623 |
| 4 1 1 1 | 15 53 1 5 | 15 273 | (-) 89715 | -0.006812 |
| 3 1 2 1 | 13 26 1 4 | 93 191 | (-) 78149 | 0.006386 |
| 3 1 2 1 | 15 26 1 4 | 95 191 | (-) 78151 | -0.008676 |
| 3 1 2 1 | 20 26 1 4 | 100 191 | (-) 78156 | 0.006460 |
| 3 1 2 1 | 6 45 1 5 | 86 265 | (-) 88650 | 0.007442 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | 0.013062 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | -0.018779 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | -0.012684 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | 0.016360 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.025120 |
| 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | -0.007984 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | 0.017237 |
| 3 1 2 1 | 8 46 1 5 | 88 266 | (-) 88794 | -0.017422 |
| 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | -0.010969 |
| 3 1 2 1 | 13 46 1 5 | 93 266 | (-) 88799 | 0.006474 |
| 3 1 2 1 | 15 46 1 5 | 95 266 | (-) 88801 | -0.007567 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | -0.007874 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.025120 |
| 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | -0.007984 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | 0.017237 |
| 2 1 3 1 | 7 27 1 4 | 118 192 | (-) 78316 | -0.017422 |
| 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | -0.010969 |
| 2 1 3 1 | 12 27 1 4 | 123 192 | (-) 78321 | 0.006474 |
| 2 1 3 1 | 14 27 1 4 | 125 192 | (-) 78323 | -0.007567 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | -0.010098 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | 0.013011 |
| 2 1 3 1 | 3 29 1 4 | 114 194 | (+) 78596 | 0.011224 |
| 2 1 3 1 | 3 29 1 4 | 114 194 | (-) 78596 | -0.009366 |
| 2 1 3 1 | 6 29 1 4 | 117 194 | (-) 78599 | -0.008429 |
| 2 1 3 1 | 29 45 1 5 | 140 265 | (+) 88704 | 0.015537 |
| 2 1 3 1 | 29 45 1 5 | 140 265 | (-) 88704 | -0.017493 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | 0.015973 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | -0.013513 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | -0.029732 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | 0.027402 |
| 2 1 3 1 | 29 47 1 5 | 140 267 | (-) 88988 | 0.008266 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | -0.008906 |
| 2 1 3 1 | 12 55 1 5 | 123 275 | (+) 90107 | -0.009866 |
| 4 2 1 2 | 2 3 3 1 | 34 278 | (+) 90444 | -0.006994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.197555
Printed all double excitations greater than 0.006236
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9315 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1354 %
Double Excitation Contribution (+/-): 0.7051 % / 3.1594 %
||T1||/||T2|| : 4.9876
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 | | -0.648572 |
| 2 3 | 2 1 | 113 | | 0.225621 |
| 3 2 | 1 1 | 81 | | 0.648572 |
| 3 2 | 2 1 | 82 | | -0.225621 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.088628 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.041048 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.041048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.196097
Printed all double excitations greater than 0.039317
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.2892 %
Double Excitation Contribution (+/-): 1.8706 % / 79.8402 %
||T1||/||T2|| : 0.4731
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 | | -0.284540 |
| 2 3 | 2 1 | 113 | | 0.087483 |
| 3 2 | 1 1 | 81 | | 0.284540 |
| 3 2 | 2 1 | 82 | | -0.087483 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.725271 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.328582 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.328582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.085532
Printed all double excitations greater than 0.180788
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 : -124.5581617330795865
Iter. 1: Coupled cluster CC3 energy : -124.5752563846369441
Iter. 2: Coupled cluster CC3 energy : -124.5744331497814841
Iter. 3: Coupled cluster CC3 energy : -124.5752996615200914
Iter. 4: Coupled cluster CC3 energy : -124.5757040886241640
Iter. 5: Coupled cluster CC3 energy : -124.5756696761534101
Iter. 6: Coupled cluster CC3 energy : -124.5756491430964417
Iter. 7: Coupled cluster CC3 energy : -124.5756563383959161
Iter. 8: Coupled cluster CC3 energy : -124.5756547607991536
Iter. 9: Coupled cluster CC3 energy : -124.5756547074467306
Iter. 10: Coupled cluster CC3 energy : -124.5756547576791604
Iter. 11: Coupled cluster CC3 energy : -124.5756547137770269
Iter. 12: Coupled cluster CC3 energy : -124.5756546950094048
Iter. 13: Coupled cluster CC3 energy : -124.5756546846629220
Iter. 14: Coupled cluster CC3 energy : -124.5756546852597495
CC3 energy converged to within 0.10D-07 is -124.575654685260
Final 2-norm of the CC vector function: 5.53764765D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1183543609
Total RSTAR energy: -124.5581617331
Total CC3 energy: -124.5756546853
+--------------------------------------------+
! 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= 0.372528
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3145945157 8.5605522370
2 0.3258196687 8.8660041870
3 0.3613829651 9.8337307104
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.261060169562242
@@ 1 2 -124.249835016601452
@@ 1 3 -124.214271720156688
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.6205 %
Double Excitation Contribution : 15.3795 %
||T1||/||T2|| : 2.3457
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 | | 0.603609 |
| 2 2 | 2 1 | 277 | | -0.223025 |
| 3 3 | 1 1 | 307 | | -0.603609 |
| 3 3 | 2 1 | 308 | | 0.223025 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.093209 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.093209 |
| 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | 0.096538 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | -0.084919 |
| 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | -0.096538 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.084919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9373
Printed all single excitations greater than 0.183979
Printed all double excitations greater than 0.078434
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6479 %
Double Excitation Contribution : 11.3521 %
||T1||/||T2|| : 2.7944
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 | | 0.424311 |
| 1 1 | 2 5 | 222 | | 0.484197 |
| 1 1 | 3 5 | 223 | | -0.238634 |
| 2 2 | 1 1 | 276 | | 0.413956 |
| 3 3 | 1 1 | 307 | | 0.413956 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.067863 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.119436 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.067863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9152
Printed all single excitations greater than 0.188306
Printed all double excitations greater than 0.067386
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.8477 %
Double Excitation Contribution : 14.1523 %
||T1||/||T2|| : 2.4629
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 | | -0.288582 |
| 1 1 | 2 5 | 222 | | 0.768775 |
| 2 2 | 1 1 | 276 | | -0.241093 |
| 3 3 | 1 1 | 307 | | -0.241093 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.081542 |
| 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | -0.106614 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | 0.140639 |
| 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | -0.106614 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.140639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9271
Printed all single excitations greater than 0.185308
Printed all double excitations greater than 0.075239
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= 0.361383
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.314692 8.563218
2 0.325967 8.870014
3 0.361456 9.835720
Converged root to diff. -0.000073 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.214198616929437
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.6628 %
Double Excitation Contribution : 15.3372 %
||T1||/||T2|| : 2.3495
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 | | 0.603776 |
| 2 2 | 2 1 | 277 | | -0.223046 |
| 3 3 | 1 1 | 307 | | -0.603776 |
| 3 3 | 2 1 | 308 | | 0.223046 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.092915 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.092915 |
| 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | 0.096466 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | -0.084872 |
| 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | -0.096466 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.084872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9375
Printed all single excitations greater than 0.184025
Printed all double excitations greater than 0.078325
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7003 %
Double Excitation Contribution : 11.2997 %
||T1||/||T2|| : 2.8018
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 | | 0.423991 |
| 1 1 | 2 5 | 222 | | 0.484999 |
| 1 1 | 3 5 | 223 | | -0.238742 |
| 2 2 | 1 1 | 276 | | 0.413972 |
| 3 3 | 1 1 | 307 | | 0.413972 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.067564 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.118766 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.067564 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9154
Printed all single excitations greater than 0.188362
Printed all double excitations greater than 0.067230
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.8647 %
Double Excitation Contribution : 14.1353 %
||T1||/||T2|| : 2.4647
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 | | -0.289319 |
| 1 1 | 2 5 | 222 | | 0.768008 |
| 2 2 | 1 1 | 276 | | -0.241975 |
| 3 3 | 1 1 | 307 | | -0.241975 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.081420 |
| 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | -0.106535 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | 0.140583 |
| 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | -0.106535 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.140583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9271
Printed all single excitations greater than 0.185326
Printed all double excitations greater than 0.075194
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= 0.325967
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.315008 8.571804
2 0.326425 8.882477
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= 0.326425
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.315007 8.571778
2 0.326421 8.882381
Converged root to diff. 0.000004 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.249233189114022
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.8203 %
Double Excitation Contribution : 15.1797 %
||T1||/||T2|| : 2.3638
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 | | 0.604426 |
| 2 2 | 2 1 | 277 | | -0.223052 |
| 3 3 | 1 1 | 307 | | -0.604426 |
| 3 3 | 2 1 | 308 | | 0.223052 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.092055 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.092055 |
| 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | 0.095835 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | -0.084374 |
| 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | -0.095835 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.084374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9379
Printed all single excitations greater than 0.184196
Printed all double excitations greater than 0.077922
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8696 %
Double Excitation Contribution : 11.1304 %
||T1||/||T2|| : 2.8257
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 | | 0.423487 |
| 1 1 | 2 5 | 222 | | 0.487519 |
| 1 1 | 3 5 | 223 | | -0.239098 |
| 2 2 | 1 1 | 276 | | 0.413840 |
| 3 3 | 1 1 | 307 | | 0.413840 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.116706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9112
Printed all single excitations greater than 0.188541
Printed all double excitations greater than 0.066725
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.315007
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.315101 8.574331
Converged root to diff. -0.000094 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.260553807044133
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.8604 %
Double Excitation Contribution : 15.1396 %
||T1||/||T2|| : 2.3675
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 | | 0.604579 |
| 2 2 | 2 1 | 277 | | -0.223076 |
| 3 3 | 1 1 | 307 | | -0.604579 |
| 3 3 | 2 1 | 308 | | 0.223076 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.091784 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.091784 |
| 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | 0.095752 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | -0.084314 |
| 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | -0.095752 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.084314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9381
Printed all single excitations greater than 0.184239
Printed all double excitations greater than 0.077819
--------------------------
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= 0.324479
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2878709998 7.8333683790
2 0.3044070306 8.2833366647
3 0.3130773336 8.5192676126
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.287783685440317
@@ 1 2 -124.271247654701568
@@ 1 3 -124.262577351639663
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5975 %
Double Excitation Contribution (+/-): 0.3047 % / 1.0977 %
||T1||/||T2|| : 8.3847
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 | | 0.565829 |
| 1 1 | 2 5 | 222 | | 0.607981 |
| 1 1 | 3 5 | 223 | | -0.506579 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 4 4 | 168 166 | (-) 14194 | -0.010264 |
| 1 1 1 1 | 8 1 4 4 | 173 166 | (-) 15044 | 0.007068 |
| 1 1 1 1 | 3 1 5 4 | 223 166 | (+) 24919 | 0.006795 |
| 1 1 1 1 | 3 1 5 4 | 223 166 | (-) 24919 | 0.008281 |
| 1 1 1 1 | 5 1 5 4 | 225 166 | (+) 25366 | -0.007782 |
| 1 1 1 1 | 3 2 4 4 | 168 167 | (-) 14195 | -0.006929 |
| 1 1 1 1 | 8 2 4 4 | 173 167 | (-) 15045 | 0.006723 |
| 1 1 1 1 | 1 2 5 4 | 221 167 | (-) 24477 | -0.008058 |
| 1 1 1 1 | 2 2 5 4 | 222 167 | (-) 24698 | -0.007919 |
| 1 1 1 1 | 3 2 5 4 | 223 167 | (+) 24920 | 0.009205 |
| 1 1 1 1 | 3 2 5 4 | 223 167 | (-) 24920 | 0.009959 |
| 1 1 1 1 | 5 2 5 4 | 225 167 | (+) 25367 | -0.006672 |
| 1 1 1 1 | 8 2 5 4 | 228 167 | (+) 26045 | -0.005536 |
| 1 1 1 1 | 1 3 5 4 | 221 168 | (-) 24478 | 0.006879 |
| 1 1 1 1 | 2 3 5 4 | 222 168 | (-) 24699 | 0.004835 |
| 1 1 1 1 | 3 3 5 4 | 223 168 | (-) 24921 | -0.008792 |
| 1 1 1 1 | 1 5 5 4 | 221 170 | (-) 24480 | -0.007096 |
| 1 1 1 1 | 2 5 5 4 | 222 170 | (-) 24701 | -0.005065 |
| 1 1 1 1 | 8 5 5 4 | 228 170 | (+) 26048 | -0.004894 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.021405 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.015505 |
| 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | 0.009133 |
| 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | 0.013702 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | -0.006686 |
| 1 1 1 1 | 11 1 5 5 | 231 221 | (-) 26786 | 0.007049 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.019072 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.009290 |
| 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | 0.010985 |
| 1 1 1 1 | 11 2 5 5 | 231 222 | (-) 26787 | 0.007157 |
| 1 1 1 1 | 5 3 5 5 | 225 223 | (-) 25423 | -0.009003 |
| 1 1 1 1 | 13 3 5 5 | 233 223 | (-) 27251 | -0.008101 |
| 2 1 2 1 | 1 1 1 4 | 276 166 | (+) 38116 | 0.008988 |
| 2 1 2 1 | 1 1 1 4 | 276 166 | (-) 38116 | 0.011491 |
| 2 1 2 1 | 2 1 1 4 | 277 166 | (-) 38392 | -0.005298 |
| 2 1 2 1 | 1 2 1 4 | 276 167 | (+) 38117 | 0.009190 |
| 2 1 2 1 | 1 2 1 4 | 276 167 | (-) 38117 | 0.013652 |
| 2 1 2 1 | 2 2 1 4 | 277 167 | (-) 38393 | -0.006296 |
| 2 1 2 1 | 3 2 1 4 | 278 167 | (-) 38670 | 0.005410 |
| 2 1 2 1 | 1 3 1 4 | 276 168 | (+) 38118 | -0.006297 |
| 2 1 2 1 | 1 3 1 4 | 276 168 | (-) 38118 | -0.011225 |
| 2 1 2 1 | 1 5 1 4 | 276 170 | (-) 38120 | 0.004760 |
| 2 1 2 1 | 1 1 1 5 | 276 221 | (+) 38171 | 0.010194 |
| 2 1 2 1 | 1 1 1 5 | 276 221 | (-) 38171 | 0.011207 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (+) 38447 | -0.007905 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | -0.010384 |
| 2 1 2 1 | 4 1 1 5 | 279 221 | (-) 39002 | 0.005583 |
| 2 1 2 1 | 1 2 1 5 | 276 222 | (+) 38172 | 0.010828 |
| 2 1 2 1 | 1 2 1 5 | 276 222 | (-) 38172 | 0.012551 |
| 2 1 2 1 | 2 2 1 5 | 277 222 | (+) 38448 | -0.006967 |
| 2 1 2 1 | 2 2 1 5 | 277 222 | (-) 38448 | -0.010371 |
| 2 1 2 1 | 4 2 1 5 | 279 222 | (-) 39003 | 0.005273 |
| 2 1 2 1 | 1 3 1 5 | 276 223 | (+) 38173 | -0.007719 |
| 2 1 2 1 | 1 3 1 5 | 276 223 | (-) 38173 | -0.005259 |
| 2 1 2 1 | 1 5 1 5 | 276 225 | (+) 38175 | 0.008690 |
| 2 1 2 1 | 1 5 1 5 | 276 225 | (-) 38175 | 0.007513 |
| 3 1 3 1 | 1 1 1 4 | 307 166 | (+) 47137 | 0.008988 |
| 3 1 3 1 | 1 1 1 4 | 307 166 | (-) 47137 | 0.011491 |
| 3 1 3 1 | 2 1 1 4 | 308 166 | (-) 47444 | -0.005298 |
| 3 1 3 1 | 1 2 1 4 | 307 167 | (+) 47138 | 0.009190 |
| 3 1 3 1 | 1 2 1 4 | 307 167 | (-) 47138 | 0.013652 |
| 3 1 3 1 | 2 2 1 4 | 308 167 | (-) 47445 | -0.006296 |
| 3 1 3 1 | 3 2 1 4 | 309 167 | (-) 47753 | 0.005410 |
| 3 1 3 1 | 1 3 1 4 | 307 168 | (+) 47139 | -0.006297 |
| 3 1 3 1 | 1 3 1 4 | 307 168 | (-) 47139 | -0.011225 |
| 3 1 3 1 | 1 5 1 4 | 307 170 | (-) 47141 | 0.004760 |
| 3 1 3 1 | 1 1 1 5 | 307 221 | (+) 47192 | 0.010194 |
| 3 1 3 1 | 1 1 1 5 | 307 221 | (-) 47192 | 0.011207 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (+) 47499 | -0.007905 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | -0.010384 |
| 3 1 3 1 | 4 1 1 5 | 310 221 | (-) 48116 | 0.005583 |
| 3 1 3 1 | 1 2 1 5 | 307 222 | (+) 47193 | 0.010828 |
| 3 1 3 1 | 1 2 1 5 | 307 222 | (-) 47193 | 0.012551 |
| 3 1 3 1 | 2 2 1 5 | 308 222 | (+) 47500 | -0.006967 |
| 3 1 3 1 | 2 2 1 5 | 308 222 | (-) 47500 | -0.010371 |
| 3 1 3 1 | 4 2 1 5 | 310 222 | (-) 48117 | 0.005273 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | (+) 47194 | -0.007719 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | (-) 47194 | -0.005259 |
| 3 1 3 1 | 1 5 1 5 | 307 225 | (+) 47196 | 0.008690 |
| 3 1 3 1 | 1 5 1 5 | 307 225 | (-) 47196 | 0.007513 |
| 2 2 1 1 | 1 1 5 4 | 125 94 | (-) 64797 | 0.014753 |
| 2 2 1 1 | 2 1 5 4 | 126 94 | (-) 64922 | -0.006249 |
| 2 2 1 1 | 3 1 5 4 | 127 94 | (-) 65048 | 0.008182 |
| 2 2 1 1 | 6 1 5 4 | 130 94 | (-) 65432 | -0.004979 |
| 2 2 1 1 | 1 2 5 4 | 125 95 | (-) 64798 | -0.009760 |
| 2 2 1 1 | 3 2 5 4 | 127 95 | (-) 65049 | -0.005691 |
| 2 2 1 1 | 3 1 5 5 | 127 125 | (-) 65079 | 0.014183 |
| 2 2 1 1 | 6 1 5 5 | 130 125 | (-) 65463 | -0.007053 |
| 2 2 1 1 | 3 2 5 5 | 127 126 | (-) 65080 | -0.007593 |
| 1 2 2 1 | 1 1 1 5 | 156 125 | (-) 69168 | -0.012509 |
| 1 2 2 1 | 2 1 1 5 | 157 125 | (-) 69324 | -0.012069 |
| 1 2 2 1 | 3 1 1 5 | 158 125 | (-) 69481 | 0.008785 |
| 1 2 2 1 | 1 2 1 5 | 156 126 | (-) 69169 | 0.005650 |
| 1 2 2 1 | 2 2 1 5 | 157 126 | (-) 69325 | 0.006338 |
| 1 2 2 1 | 3 2 1 5 | 158 126 | (-) 69482 | -0.005223 |
| 3 3 1 1 | 1 1 5 4 | 125 94 | (-) 90448 | 0.014753 |
| 3 3 1 1 | 2 1 5 4 | 126 94 | (-) 90573 | -0.006249 |
| 3 3 1 1 | 3 1 5 4 | 127 94 | (-) 90699 | 0.008182 |
| 3 3 1 1 | 6 1 5 4 | 130 94 | (-) 91083 | -0.004979 |
| 3 3 1 1 | 1 2 5 4 | 125 95 | (-) 90449 | -0.009760 |
| 3 3 1 1 | 3 2 5 4 | 127 95 | (-) 90700 | -0.005691 |
| 3 3 1 1 | 3 1 5 5 | 127 125 | (-) 90730 | 0.014183 |
| 3 3 1 1 | 6 1 5 5 | 130 125 | (-) 91114 | -0.007053 |
| 3 3 1 1 | 3 2 5 5 | 127 126 | (-) 90731 | -0.007593 |
| 1 3 3 1 | 1 1 1 5 | 172 125 | (-) 97435 | -0.012509 |
| 1 3 3 1 | 2 1 1 5 | 173 125 | (-) 97607 | -0.012069 |
| 1 3 3 1 | 3 1 1 5 | 174 125 | (-) 97780 | 0.008785 |
| 1 3 3 1 | 1 2 1 5 | 172 126 | (-) 97436 | 0.005650 |
| 1 3 3 1 | 2 2 1 5 | 173 126 | (-) 97608 | 0.006338 |
| 1 3 3 1 | 3 2 1 5 | 174 126 | (-) 97781 | -0.005223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.198593
Printed all double excitations greater than 0.004737
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6151 %
Double Excitation Contribution (+/-): 2.0927 % / 2.2922 %
||T1||/||T2|| : 4.6697
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 | | 0.637488 |
| 2 2 | 2 1 | 277 | | -0.232385 |
| 3 3 | 1 1 | 307 | | 0.637488 |
| 3 3 | 2 1 | 308 | | -0.232385 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.075451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.195566
Printed all double excitations greater than 0.041880
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3411 %
Double Excitation Contribution (+/-): 1.2540 % / 3.4050 %
||T1||/||T2|| : 4.5237
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 | | 0.640772 |
| 2 2 | 2 1 | 277 | | -0.233376 |
| 3 3 | 1 1 | 307 | | -0.640772 |
| 3 3 | 2 1 | 308 | | 0.233376 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | -0.084398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.195285
Printed all double excitations greater than 0.043169
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= 0.313077
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.287925 7.834848
2 0.304455 8.284642
3 0.313142 8.521022
Converged root to diff. -0.000064 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.262512879247751
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5990 %
Double Excitation Contribution (+/-): 0.3043 % / 1.0967 %
||T1||/||T2|| : 8.3891
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 | | 0.565826 |
| 1 1 | 2 5 | 222 | | 0.607977 |
| 1 1 | 3 5 | 223 | | -0.506590 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 4 4 | 168 166 | (-) 14194 | -0.010255 |
| 1 1 1 1 | 8 1 4 4 | 173 166 | (-) 15044 | 0.007065 |
| 1 1 1 1 | 3 1 5 4 | 223 166 | (+) 24919 | 0.006791 |
| 1 1 1 1 | 3 1 5 4 | 223 166 | (-) 24919 | 0.008278 |
| 1 1 1 1 | 5 1 5 4 | 225 166 | (+) 25366 | -0.007778 |
| 1 1 1 1 | 3 2 4 4 | 168 167 | (-) 14195 | -0.006923 |
| 1 1 1 1 | 8 2 4 4 | 173 167 | (-) 15045 | 0.006720 |
| 1 1 1 1 | 1 2 5 4 | 221 167 | (-) 24477 | -0.008057 |
| 1 1 1 1 | 2 2 5 4 | 222 167 | (-) 24698 | -0.007914 |
| 1 1 1 1 | 3 2 5 4 | 223 167 | (+) 24920 | 0.009199 |
| 1 1 1 1 | 3 2 5 4 | 223 167 | (-) 24920 | 0.009956 |
| 1 1 1 1 | 5 2 5 4 | 225 167 | (+) 25367 | -0.006667 |
| 1 1 1 1 | 8 2 5 4 | 228 167 | (+) 26045 | -0.005533 |
| 1 1 1 1 | 1 3 5 4 | 221 168 | (-) 24478 | 0.006875 |
| 1 1 1 1 | 2 3 5 4 | 222 168 | (-) 24699 | 0.004834 |
| 1 1 1 1 | 3 3 5 4 | 223 168 | (-) 24921 | -0.008791 |
| 1 1 1 1 | 1 5 5 4 | 221 170 | (-) 24480 | -0.007093 |
| 1 1 1 1 | 2 5 5 4 | 222 170 | (-) 24701 | -0.005064 |
| 1 1 1 1 | 8 5 5 4 | 228 170 | (+) 26048 | -0.004893 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.021399 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.015501 |
| 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | 0.009132 |
| 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | 0.013700 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | -0.006685 |
| 1 1 1 1 | 11 1 5 5 | 231 221 | (-) 26786 | 0.007049 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.019070 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.009289 |
| 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | 0.010984 |
| 1 1 1 1 | 11 2 5 5 | 231 222 | (-) 26787 | 0.007156 |
| 1 1 1 1 | 5 3 5 5 | 225 223 | (-) 25423 | -0.009001 |
| 1 1 1 1 | 13 3 5 5 | 233 223 | (-) 27251 | -0.008100 |
| 2 1 2 1 | 1 1 1 4 | 276 166 | (+) 38116 | 0.008972 |
| 2 1 2 1 | 1 1 1 4 | 276 166 | (-) 38116 | 0.011471 |
| 2 1 2 1 | 2 1 1 4 | 277 166 | (-) 38392 | -0.005292 |
| 2 1 2 1 | 1 2 1 4 | 276 167 | (+) 38117 | 0.009173 |
| 2 1 2 1 | 1 2 1 4 | 276 167 | (-) 38117 | 0.013631 |
| 2 1 2 1 | 2 2 1 4 | 277 167 | (-) 38393 | -0.006289 |
| 2 1 2 1 | 3 2 1 4 | 278 167 | (-) 38670 | 0.005405 |
| 2 1 2 1 | 1 3 1 4 | 276 168 | (+) 38118 | -0.006287 |
| 2 1 2 1 | 1 3 1 4 | 276 168 | (-) 38118 | -0.011212 |
| 2 1 2 1 | 1 5 1 4 | 276 170 | (-) 38120 | 0.004759 |
| 2 1 2 1 | 1 1 1 5 | 276 221 | (+) 38171 | 0.010187 |
| 2 1 2 1 | 1 1 1 5 | 276 221 | (-) 38171 | 0.011196 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (+) 38447 | -0.007899 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | -0.010373 |
| 2 1 2 1 | 4 1 1 5 | 279 221 | (-) 39002 | 0.005578 |
| 2 1 2 1 | 1 2 1 5 | 276 222 | (+) 38172 | 0.010821 |
| 2 1 2 1 | 1 2 1 5 | 276 222 | (-) 38172 | 0.012542 |
| 2 1 2 1 | 2 2 1 5 | 277 222 | (+) 38448 | -0.006961 |
| 2 1 2 1 | 2 2 1 5 | 277 222 | (-) 38448 | -0.010362 |
| 2 1 2 1 | 4 2 1 5 | 279 222 | (-) 39003 | 0.005269 |
| 2 1 2 1 | 1 3 1 5 | 276 223 | (+) 38173 | -0.007717 |
| 2 1 2 1 | 1 3 1 5 | 276 223 | (-) 38173 | -0.005259 |
| 2 1 2 1 | 1 5 1 5 | 276 225 | (+) 38175 | 0.008686 |
| 2 1 2 1 | 1 5 1 5 | 276 225 | (-) 38175 | 0.007508 |
| 3 1 3 1 | 1 1 1 4 | 307 166 | (+) 47137 | 0.008972 |
| 3 1 3 1 | 1 1 1 4 | 307 166 | (-) 47137 | 0.011471 |
| 3 1 3 1 | 2 1 1 4 | 308 166 | (-) 47444 | -0.005292 |
| 3 1 3 1 | 1 2 1 4 | 307 167 | (+) 47138 | 0.009173 |
| 3 1 3 1 | 1 2 1 4 | 307 167 | (-) 47138 | 0.013631 |
| 3 1 3 1 | 2 2 1 4 | 308 167 | (-) 47445 | -0.006289 |
| 3 1 3 1 | 3 2 1 4 | 309 167 | (-) 47753 | 0.005405 |
| 3 1 3 1 | 1 3 1 4 | 307 168 | (+) 47139 | -0.006287 |
| 3 1 3 1 | 1 3 1 4 | 307 168 | (-) 47139 | -0.011212 |
| 3 1 3 1 | 1 5 1 4 | 307 170 | (-) 47141 | 0.004759 |
| 3 1 3 1 | 1 1 1 5 | 307 221 | (+) 47192 | 0.010187 |
| 3 1 3 1 | 1 1 1 5 | 307 221 | (-) 47192 | 0.011196 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (+) 47499 | -0.007899 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | -0.010373 |
| 3 1 3 1 | 4 1 1 5 | 310 221 | (-) 48116 | 0.005578 |
| 3 1 3 1 | 1 2 1 5 | 307 222 | (+) 47193 | 0.010821 |
| 3 1 3 1 | 1 2 1 5 | 307 222 | (-) 47193 | 0.012542 |
| 3 1 3 1 | 2 2 1 5 | 308 222 | (+) 47500 | -0.006961 |
| 3 1 3 1 | 2 2 1 5 | 308 222 | (-) 47500 | -0.010362 |
| 3 1 3 1 | 4 2 1 5 | 310 222 | (-) 48117 | 0.005269 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | (+) 47194 | -0.007717 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | (-) 47194 | -0.005259 |
| 3 1 3 1 | 1 5 1 5 | 307 225 | (+) 47196 | 0.008686 |
| 3 1 3 1 | 1 5 1 5 | 307 225 | (-) 47196 | 0.007508 |
| 2 2 1 1 | 1 1 5 4 | 125 94 | (-) 64797 | 0.014742 |
| 2 2 1 1 | 2 1 5 4 | 126 94 | (-) 64922 | -0.006246 |
| 2 2 1 1 | 3 1 5 4 | 127 94 | (-) 65048 | 0.008181 |
| 2 2 1 1 | 6 1 5 4 | 130 94 | (-) 65432 | -0.004980 |
| 2 2 1 1 | 1 2 5 4 | 125 95 | (-) 64798 | -0.009755 |
| 2 2 1 1 | 3 2 5 4 | 127 95 | (-) 65049 | -0.005690 |
| 2 2 1 1 | 3 1 5 5 | 127 125 | (-) 65079 | 0.014180 |
| 2 2 1 1 | 6 1 5 5 | 130 125 | (-) 65463 | -0.007052 |
| 2 2 1 1 | 3 2 5 5 | 127 126 | (-) 65080 | -0.007593 |
| 1 2 2 1 | 1 1 1 5 | 156 125 | (-) 69168 | -0.012499 |
| 1 2 2 1 | 2 1 1 5 | 157 125 | (-) 69324 | -0.012060 |
| 1 2 2 1 | 3 1 1 5 | 158 125 | (-) 69481 | 0.008779 |
| 1 2 2 1 | 1 2 1 5 | 156 126 | (-) 69169 | 0.005648 |
| 1 2 2 1 | 2 2 1 5 | 157 126 | (-) 69325 | 0.006334 |
| 1 2 2 1 | 3 2 1 5 | 158 126 | (-) 69482 | -0.005220 |
| 3 3 1 1 | 1 1 5 4 | 125 94 | (-) 90448 | 0.014742 |
| 3 3 1 1 | 2 1 5 4 | 126 94 | (-) 90573 | -0.006246 |
| 3 3 1 1 | 3 1 5 4 | 127 94 | (-) 90699 | 0.008181 |
| 3 3 1 1 | 6 1 5 4 | 130 94 | (-) 91083 | -0.004980 |
| 3 3 1 1 | 1 2 5 4 | 125 95 | (-) 90449 | -0.009755 |
| 3 3 1 1 | 3 2 5 4 | 127 95 | (-) 90700 | -0.005690 |
| 3 3 1 1 | 3 1 5 5 | 127 125 | (-) 90730 | 0.014180 |
| 3 3 1 1 | 6 1 5 5 | 130 125 | (-) 91114 | -0.007052 |
| 3 3 1 1 | 3 2 5 5 | 127 126 | (-) 90731 | -0.007593 |
| 1 3 3 1 | 1 1 1 5 | 172 125 | (-) 97435 | -0.012499 |
| 1 3 3 1 | 2 1 1 5 | 173 125 | (-) 97607 | -0.012060 |
| 1 3 3 1 | 3 1 1 5 | 174 125 | (-) 97780 | 0.008779 |
| 1 3 3 1 | 1 2 1 5 | 172 126 | (-) 97436 | 0.005648 |
| 1 3 3 1 | 2 2 1 5 | 173 126 | (-) 97608 | 0.006334 |
| 1 3 3 1 | 3 2 1 5 | 174 126 | (-) 97781 | -0.005220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.198594
Printed all double excitations greater than 0.004735
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6311 %
Double Excitation Contribution (+/-): 2.0821 % / 2.2869 %
||T1||/||T2|| : 4.6786
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 | | 0.637545 |
| 2 2 | 2 1 | 277 | | -0.232397 |
| 3 3 | 1 1 | 307 | | 0.637545 |
| 3 3 | 2 1 | 308 | | -0.232397 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.075115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.195582
Printed all double excitations greater than 0.041804
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3581 %
Double Excitation Contribution (+/-): 1.2497 % / 3.3922 %
||T1||/||T2|| : 4.5324
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 | | 0.640843 |
| 2 2 | 2 1 | 277 | | -0.233363 |
| 3 3 | 1 1 | 307 | | -0.640843 |
| 3 3 | 2 1 | 308 | | 0.233363 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | -0.084062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.195303
Printed all double excitations greater than 0.043090
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= 0.304455
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.287953 7.835602
2 0.304498 8.285807
Converged root to diff. -0.000043 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.271156856305097
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5990 %
Double Excitation Contribution (+/-): 0.3043 % / 1.0967 %
||T1||/||T2|| : 8.3892
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 | | 0.565827 |
| 1 1 | 2 5 | 222 | | 0.607977 |
| 1 1 | 3 5 | 223 | | -0.506589 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 4 4 | 168 166 | (-) 14194 | -0.010255 |
| 1 1 1 1 | 8 1 4 4 | 173 166 | (-) 15044 | 0.007065 |
| 1 1 1 1 | 3 1 5 4 | 223 166 | (+) 24919 | 0.006791 |
| 1 1 1 1 | 3 1 5 4 | 223 166 | (-) 24919 | 0.008278 |
| 1 1 1 1 | 5 1 5 4 | 225 166 | (+) 25366 | -0.007778 |
| 1 1 1 1 | 3 2 4 4 | 168 167 | (-) 14195 | -0.006923 |
| 1 1 1 1 | 8 2 4 4 | 173 167 | (-) 15045 | 0.006720 |
| 1 1 1 1 | 1 2 5 4 | 221 167 | (-) 24477 | -0.008057 |
| 1 1 1 1 | 2 2 5 4 | 222 167 | (-) 24698 | -0.007914 |
| 1 1 1 1 | 3 2 5 4 | 223 167 | (+) 24920 | 0.009199 |
| 1 1 1 1 | 3 2 5 4 | 223 167 | (-) 24920 | 0.009956 |
| 1 1 1 1 | 5 2 5 4 | 225 167 | (+) 25367 | -0.006667 |
| 1 1 1 1 | 8 2 5 4 | 228 167 | (+) 26045 | -0.005533 |
| 1 1 1 1 | 1 3 5 4 | 221 168 | (-) 24478 | 0.006875 |
| 1 1 1 1 | 2 3 5 4 | 222 168 | (-) 24699 | 0.004834 |
| 1 1 1 1 | 3 3 5 4 | 223 168 | (-) 24921 | -0.008791 |
| 1 1 1 1 | 1 5 5 4 | 221 170 | (-) 24480 | -0.007093 |
| 1 1 1 1 | 2 5 5 4 | 222 170 | (-) 24701 | -0.005064 |
| 1 1 1 1 | 8 5 5 4 | 228 170 | (+) 26048 | -0.004893 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.021399 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.015501 |
| 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | 0.009132 |
| 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | 0.013700 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | -0.006685 |
| 1 1 1 1 | 11 1 5 5 | 231 221 | (-) 26786 | 0.007049 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.019070 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.009289 |
| 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | 0.010984 |
| 1 1 1 1 | 11 2 5 5 | 231 222 | (-) 26787 | 0.007156 |
| 1 1 1 1 | 5 3 5 5 | 225 223 | (-) 25423 | -0.009001 |
| 1 1 1 1 | 13 3 5 5 | 233 223 | (-) 27251 | -0.008100 |
| 2 1 2 1 | 1 1 1 4 | 276 166 | (+) 38116 | 0.008972 |
| 2 1 2 1 | 1 1 1 4 | 276 166 | (-) 38116 | 0.011472 |
| 2 1 2 1 | 2 1 1 4 | 277 166 | (-) 38392 | -0.005292 |
| 2 1 2 1 | 1 2 1 4 | 276 167 | (+) 38117 | 0.009174 |
| 2 1 2 1 | 1 2 1 4 | 276 167 | (-) 38117 | 0.013630 |
| 2 1 2 1 | 2 2 1 4 | 277 167 | (-) 38393 | -0.006289 |
| 2 1 2 1 | 3 2 1 4 | 278 167 | (-) 38670 | 0.005405 |
| 2 1 2 1 | 1 3 1 4 | 276 168 | (+) 38118 | -0.006289 |
| 2 1 2 1 | 1 3 1 4 | 276 168 | (-) 38118 | -0.011210 |
| 2 1 2 1 | 1 5 1 4 | 276 170 | (-) 38120 | 0.004758 |
| 2 1 2 1 | 1 1 1 5 | 276 221 | (+) 38171 | 0.010186 |
| 2 1 2 1 | 1 1 1 5 | 276 221 | (-) 38171 | 0.011198 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (+) 38447 | -0.007898 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | -0.010374 |
| 2 1 2 1 | 4 1 1 5 | 279 221 | (-) 39002 | 0.005578 |
| 2 1 2 1 | 1 2 1 5 | 276 222 | (+) 38172 | 0.010820 |
| 2 1 2 1 | 1 2 1 5 | 276 222 | (-) 38172 | 0.012543 |
| 2 1 2 1 | 2 2 1 5 | 277 222 | (+) 38448 | -0.006961 |
| 2 1 2 1 | 2 2 1 5 | 277 222 | (-) 38448 | -0.010363 |
| 2 1 2 1 | 4 2 1 5 | 279 222 | (-) 39003 | 0.005269 |
| 2 1 2 1 | 1 3 1 5 | 276 223 | (+) 38173 | -0.007715 |
| 2 1 2 1 | 1 3 1 5 | 276 223 | (-) 38173 | -0.005261 |
| 2 1 2 1 | 1 5 1 5 | 276 225 | (+) 38175 | 0.008685 |
| 2 1 2 1 | 1 5 1 5 | 276 225 | (-) 38175 | 0.007509 |
| 3 1 3 1 | 1 1 1 4 | 307 166 | (+) 47137 | 0.008972 |
| 3 1 3 1 | 1 1 1 4 | 307 166 | (-) 47137 | 0.011472 |
| 3 1 3 1 | 2 1 1 4 | 308 166 | (-) 47444 | -0.005292 |
| 3 1 3 1 | 1 2 1 4 | 307 167 | (+) 47138 | 0.009174 |
| 3 1 3 1 | 1 2 1 4 | 307 167 | (-) 47138 | 0.013630 |
| 3 1 3 1 | 2 2 1 4 | 308 167 | (-) 47445 | -0.006289 |
| 3 1 3 1 | 3 2 1 4 | 309 167 | (-) 47753 | 0.005405 |
| 3 1 3 1 | 1 3 1 4 | 307 168 | (+) 47139 | -0.006289 |
| 3 1 3 1 | 1 3 1 4 | 307 168 | (-) 47139 | -0.011210 |
| 3 1 3 1 | 1 5 1 4 | 307 170 | (-) 47141 | 0.004758 |
| 3 1 3 1 | 1 1 1 5 | 307 221 | (+) 47192 | 0.010186 |
| 3 1 3 1 | 1 1 1 5 | 307 221 | (-) 47192 | 0.011198 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (+) 47499 | -0.007898 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | -0.010374 |
| 3 1 3 1 | 4 1 1 5 | 310 221 | (-) 48116 | 0.005578 |
| 3 1 3 1 | 1 2 1 5 | 307 222 | (+) 47193 | 0.010820 |
| 3 1 3 1 | 1 2 1 5 | 307 222 | (-) 47193 | 0.012543 |
| 3 1 3 1 | 2 2 1 5 | 308 222 | (+) 47500 | -0.006961 |
| 3 1 3 1 | 2 2 1 5 | 308 222 | (-) 47500 | -0.010363 |
| 3 1 3 1 | 4 2 1 5 | 310 222 | (-) 48117 | 0.005269 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | (+) 47194 | -0.007715 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | (-) 47194 | -0.005261 |
| 3 1 3 1 | 1 5 1 5 | 307 225 | (+) 47196 | 0.008685 |
| 3 1 3 1 | 1 5 1 5 | 307 225 | (-) 47196 | 0.007509 |
| 2 2 1 1 | 1 1 5 4 | 125 94 | (-) 64797 | 0.014742 |
| 2 2 1 1 | 2 1 5 4 | 126 94 | (-) 64922 | -0.006246 |
| 2 2 1 1 | 3 1 5 4 | 127 94 | (-) 65048 | 0.008181 |
| 2 2 1 1 | 6 1 5 4 | 130 94 | (-) 65432 | -0.004980 |
| 2 2 1 1 | 1 2 5 4 | 125 95 | (-) 64798 | -0.009755 |
| 2 2 1 1 | 3 2 5 4 | 127 95 | (-) 65049 | -0.005690 |
| 2 2 1 1 | 3 1 5 5 | 127 125 | (-) 65079 | 0.014180 |
| 2 2 1 1 | 6 1 5 5 | 130 125 | (-) 65463 | -0.007052 |
| 2 2 1 1 | 3 2 5 5 | 127 126 | (-) 65080 | -0.007593 |
| 1 2 2 1 | 1 1 1 5 | 156 125 | (-) 69168 | -0.012499 |
| 1 2 2 1 | 2 1 1 5 | 157 125 | (-) 69324 | -0.012061 |
| 1 2 2 1 | 3 1 1 5 | 158 125 | (-) 69481 | 0.008779 |
| 1 2 2 1 | 1 2 1 5 | 156 126 | (-) 69169 | 0.005647 |
| 1 2 2 1 | 2 2 1 5 | 157 126 | (-) 69325 | 0.006334 |
| 1 2 2 1 | 3 2 1 5 | 158 126 | (-) 69482 | -0.005220 |
| 3 3 1 1 | 1 1 5 4 | 125 94 | (-) 90448 | 0.014742 |
| 3 3 1 1 | 2 1 5 4 | 126 94 | (-) 90573 | -0.006246 |
| 3 3 1 1 | 3 1 5 4 | 127 94 | (-) 90699 | 0.008181 |
| 3 3 1 1 | 6 1 5 4 | 130 94 | (-) 91083 | -0.004980 |
| 3 3 1 1 | 1 2 5 4 | 125 95 | (-) 90449 | -0.009755 |
| 3 3 1 1 | 3 2 5 4 | 127 95 | (-) 90700 | -0.005690 |
| 3 3 1 1 | 3 1 5 5 | 127 125 | (-) 90730 | 0.014180 |
| 3 3 1 1 | 6 1 5 5 | 130 125 | (-) 91114 | -0.007052 |
| 3 3 1 1 | 3 2 5 5 | 127 126 | (-) 90731 | -0.007593 |
| 1 3 3 1 | 1 1 1 5 | 172 125 | (-) 97435 | -0.012499 |
| 1 3 3 1 | 2 1 1 5 | 173 125 | (-) 97607 | -0.012061 |
| 1 3 3 1 | 3 1 1 5 | 174 125 | (-) 97780 | 0.008779 |
| 1 3 3 1 | 1 2 1 5 | 172 126 | (-) 97436 | 0.005647 |
| 1 3 3 1 | 2 2 1 5 | 173 126 | (-) 97608 | 0.006334 |
| 1 3 3 1 | 3 2 1 5 | 174 126 | (-) 97781 | -0.005220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.198594
Printed all double excitations greater than 0.004735
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6438 %
Double Excitation Contribution (+/-): 2.0737 % / 2.2825 %
||T1||/||T2|| : 4.6857
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 | | 0.637600 |
| 2 2 | 2 1 | 277 | | -0.232383 |
| 3 3 | 1 1 | 307 | | 0.637600 |
| 3 3 | 2 1 | 308 | | -0.232383 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.074858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.195595
Printed all double excitations greater than 0.041743
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.287953
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.288061 7.838538
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.288061
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.288061 7.838529
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.287594042176707
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8385 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6054 %
Double Excitation Contribution (+/-): 0.3025 % / 1.0921 %
||T1||/||T2|| : 8.4087
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 | | 0.565794 |
| 1 1 | 2 5 | 222 | | 0.607927 |
| 1 1 | 3 5 | 223 | | -0.506728 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 4 4 | 168 166 | (-) 14194 | -0.010244 |
| 1 1 1 1 | 8 1 4 4 | 173 166 | (-) 15044 | 0.007065 |
| 1 1 1 1 | 3 1 5 4 | 223 166 | (+) 24919 | 0.006782 |
| 1 1 1 1 | 3 1 5 4 | 223 166 | (-) 24919 | 0.008273 |
| 1 1 1 1 | 5 1 5 4 | 225 166 | (+) 25366 | -0.007766 |
| 1 1 1 1 | 3 2 4 4 | 168 167 | (-) 14195 | -0.006914 |
| 1 1 1 1 | 8 2 4 4 | 173 167 | (-) 15045 | 0.006720 |
| 1 1 1 1 | 1 2 5 4 | 221 167 | (-) 24477 | -0.008052 |
| 1 1 1 1 | 2 2 5 4 | 222 167 | (-) 24698 | -0.007896 |
| 1 1 1 1 | 3 2 5 4 | 223 167 | (+) 24920 | 0.009186 |
| 1 1 1 1 | 3 2 5 4 | 223 167 | (-) 24920 | 0.009950 |
| 1 1 1 1 | 5 2 5 4 | 225 167 | (+) 25367 | -0.006656 |
| 1 1 1 1 | 8 2 5 4 | 228 167 | (+) 26045 | -0.005533 |
| 1 1 1 1 | 1 3 5 4 | 221 168 | (-) 24478 | 0.006858 |
| 1 1 1 1 | 2 3 5 4 | 222 168 | (-) 24699 | 0.004817 |
| 1 1 1 1 | 3 3 5 4 | 223 168 | (-) 24921 | -0.008782 |
| 1 1 1 1 | 1 5 5 4 | 221 170 | (-) 24480 | -0.007081 |
| 1 1 1 1 | 2 5 5 4 | 222 170 | (-) 24701 | -0.005055 |
| 1 1 1 1 | 8 5 5 4 | 228 170 | (+) 26048 | -0.004891 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.021378 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.015482 |
| 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | 0.009131 |
| 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | 0.013692 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | -0.006680 |
| 1 1 1 1 | 11 1 5 5 | 231 221 | (-) 26786 | 0.007049 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.019059 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.009285 |
| 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | 0.010979 |
| 1 1 1 1 | 11 2 5 5 | 231 222 | (-) 26787 | 0.007155 |
| 1 1 1 1 | 5 3 5 5 | 225 223 | (-) 25423 | -0.008993 |
| 1 1 1 1 | 13 3 5 5 | 233 223 | (-) 27251 | -0.008098 |
| 1 1 1 1 | 13 5 5 5 | 233 225 | (-) 27253 | 0.004732 |
| 2 1 2 1 | 1 1 1 4 | 276 166 | (+) 38116 | 0.008921 |
| 2 1 2 1 | 1 1 1 4 | 276 166 | (-) 38116 | 0.011411 |
| 2 1 2 1 | 2 1 1 4 | 277 166 | (-) 38392 | -0.005265 |
| 2 1 2 1 | 1 2 1 4 | 276 167 | (+) 38117 | 0.009123 |
| 2 1 2 1 | 1 2 1 4 | 276 167 | (-) 38117 | 0.013565 |
| 2 1 2 1 | 2 2 1 4 | 277 167 | (-) 38393 | -0.006258 |
| 2 1 2 1 | 3 2 1 4 | 278 167 | (-) 38670 | 0.005396 |
| 2 1 2 1 | 1 3 1 4 | 276 168 | (+) 38118 | -0.006260 |
| 2 1 2 1 | 1 3 1 4 | 276 168 | (-) 38118 | -0.011173 |
| 2 1 2 1 | 1 5 1 4 | 276 170 | (-) 38120 | 0.004744 |
| 2 1 2 1 | 1 1 1 5 | 276 221 | (+) 38171 | 0.010127 |
| 2 1 2 1 | 1 1 1 5 | 276 221 | (-) 38171 | 0.011126 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (+) 38447 | -0.007856 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | -0.010319 |
| 2 1 2 1 | 4 1 1 5 | 279 221 | (-) 39002 | 0.005555 |
| 2 1 2 1 | 1 2 1 5 | 276 222 | (+) 38172 | 0.010762 |
| 2 1 2 1 | 1 2 1 5 | 276 222 | (-) 38172 | 0.012472 |
| 2 1 2 1 | 2 2 1 5 | 277 222 | (+) 38448 | -0.006921 |
| 2 1 2 1 | 2 2 1 5 | 277 222 | (-) 38448 | -0.010309 |
| 2 1 2 1 | 4 2 1 5 | 279 222 | (-) 39003 | 0.005246 |
| 2 1 2 1 | 1 3 1 5 | 276 223 | (+) 38173 | -0.007685 |
| 2 1 2 1 | 1 3 1 5 | 276 223 | (-) 38173 | -0.005241 |
| 2 1 2 1 | 1 5 1 5 | 276 225 | (+) 38175 | 0.008662 |
| 2 1 2 1 | 1 5 1 5 | 276 225 | (-) 38175 | 0.007490 |
| 3 1 3 1 | 1 1 1 4 | 307 166 | (+) 47137 | 0.008921 |
| 3 1 3 1 | 1 1 1 4 | 307 166 | (-) 47137 | 0.011411 |
| 3 1 3 1 | 2 1 1 4 | 308 166 | (-) 47444 | -0.005265 |
| 3 1 3 1 | 1 2 1 4 | 307 167 | (+) 47138 | 0.009123 |
| 3 1 3 1 | 1 2 1 4 | 307 167 | (-) 47138 | 0.013565 |
| 3 1 3 1 | 2 2 1 4 | 308 167 | (-) 47445 | -0.006258 |
| 3 1 3 1 | 3 2 1 4 | 309 167 | (-) 47753 | 0.005396 |
| 3 1 3 1 | 1 3 1 4 | 307 168 | (+) 47139 | -0.006260 |
| 3 1 3 1 | 1 3 1 4 | 307 168 | (-) 47139 | -0.011173 |
| 3 1 3 1 | 1 5 1 4 | 307 170 | (-) 47141 | 0.004744 |
| 3 1 3 1 | 1 1 1 5 | 307 221 | (+) 47192 | 0.010127 |
| 3 1 3 1 | 1 1 1 5 | 307 221 | (-) 47192 | 0.011126 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (+) 47499 | -0.007856 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | -0.010319 |
| 3 1 3 1 | 4 1 1 5 | 310 221 | (-) 48116 | 0.005555 |
| 3 1 3 1 | 1 2 1 5 | 307 222 | (+) 47193 | 0.010762 |
| 3 1 3 1 | 1 2 1 5 | 307 222 | (-) 47193 | 0.012472 |
| 3 1 3 1 | 2 2 1 5 | 308 222 | (+) 47500 | -0.006921 |
| 3 1 3 1 | 2 2 1 5 | 308 222 | (-) 47500 | -0.010309 |
| 3 1 3 1 | 4 2 1 5 | 310 222 | (-) 48117 | 0.005246 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | (+) 47194 | -0.007685 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | (-) 47194 | -0.005241 |
| 3 1 3 1 | 1 5 1 5 | 307 225 | (+) 47196 | 0.008662 |
| 3 1 3 1 | 1 5 1 5 | 307 225 | (-) 47196 | 0.007490 |
| 2 2 1 1 | 1 1 5 4 | 125 94 | (-) 64797 | 0.014679 |
| 2 2 1 1 | 2 1 5 4 | 126 94 | (-) 64922 | -0.006221 |
| 2 2 1 1 | 3 1 5 4 | 127 94 | (-) 65048 | 0.008177 |
| 2 2 1 1 | 6 1 5 4 | 130 94 | (-) 65432 | -0.004981 |
| 2 2 1 1 | 1 2 5 4 | 125 95 | (-) 64798 | -0.009724 |
| 2 2 1 1 | 3 2 5 4 | 127 95 | (-) 65049 | -0.005688 |
| 2 2 1 1 | 3 1 5 5 | 127 125 | (-) 65079 | 0.014171 |
| 2 2 1 1 | 6 1 5 5 | 130 125 | (-) 65463 | -0.007050 |
| 2 2 1 1 | 3 2 5 5 | 127 126 | (-) 65080 | -0.007590 |
| 1 2 2 1 | 1 1 1 5 | 156 125 | (-) 69168 | -0.012436 |
| 1 2 2 1 | 2 1 1 5 | 157 125 | (-) 69324 | -0.012003 |
| 1 2 2 1 | 3 1 1 5 | 158 125 | (-) 69481 | 0.008746 |
| 1 2 2 1 | 1 2 1 5 | 156 126 | (-) 69169 | 0.005619 |
| 1 2 2 1 | 2 2 1 5 | 157 126 | (-) 69325 | 0.006306 |
| 1 2 2 1 | 3 2 1 5 | 158 126 | (-) 69482 | -0.005205 |
| 3 3 1 1 | 1 1 5 4 | 125 94 | (-) 90448 | 0.014679 |
| 3 3 1 1 | 2 1 5 4 | 126 94 | (-) 90573 | -0.006221 |
| 3 3 1 1 | 3 1 5 4 | 127 94 | (-) 90699 | 0.008177 |
| 3 3 1 1 | 6 1 5 4 | 130 94 | (-) 91083 | -0.004981 |
| 3 3 1 1 | 1 2 5 4 | 125 95 | (-) 90449 | -0.009724 |
| 3 3 1 1 | 3 2 5 4 | 127 95 | (-) 90700 | -0.005688 |
| 3 3 1 1 | 3 1 5 5 | 127 125 | (-) 90730 | 0.014171 |
| 3 3 1 1 | 6 1 5 5 | 130 125 | (-) 91114 | -0.007050 |
| 3 3 1 1 | 3 2 5 5 | 127 126 | (-) 90731 | -0.007590 |
| 1 3 3 1 | 1 1 1 5 | 172 125 | (-) 97435 | -0.012436 |
| 1 3 3 1 | 2 1 1 5 | 173 125 | (-) 97607 | -0.012003 |
| 1 3 3 1 | 3 1 1 5 | 174 125 | (-) 97780 | 0.008746 |
| 1 3 3 1 | 1 2 1 5 | 172 126 | (-) 97436 | 0.005619 |
| 1 3 3 1 | 2 2 1 5 | 173 126 | (-) 97608 | 0.006306 |
| 1 3 3 1 | 3 2 1 5 | 174 126 | (-) 97781 | -0.005205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.198601
Printed all double excitations greater than 0.004724
*******************************************************************************
--------------------------
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= 0.437776
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2183002024 5.9402506803
2 0.4039674878 10.9925145176
3 0.4227245071 11.5029189781
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.357354482871600
@@ 2 2 -124.171687197505818
@@ 2 3 -124.152930178143251
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0844 %
Double Excitation Contribution : 6.9156 %
||T1||/||T2|| : 3.6688
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 | | 0.898005 |
| 2 1 | 2 5 | 126 | | -0.293616 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.053026 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.055371 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.100067 |
| 1 1 2 1 | 47 21 1 4 | 202 186 | 42012 | -0.055033 |
| 3 3 2 1 | 25 10 1 4 | 105 103 | 90751 | 0.055033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.192961
Printed all double excitations greater than 0.052595
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.7177 %
Double Excitation Contribution : 16.2823 %
||T1||/||T2|| : 2.2675
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 | | 0.415704 |
| 2 1 | 1 5 | 125 | | 0.307532 |
| 2 1 | 2 5 | 126 | | 0.716371 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.173421 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.108406 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.178919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9243
Printed all single excitations greater than 0.182995
Printed all double excitations greater than 0.080703
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.8494 %
Double Excitation Contribution : 19.1506 %
||T1||/||T2|| : 2.0547
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 | | 0.217620 |
| 1 2 | 2 1 | 157 | | 0.251724 |
| 2 1 | 1 4 | 94 | | -0.610894 |
| 2 1 | 2 4 | 95 | | 0.199811 |
| 2 1 | 2 5 | 126 | | 0.471548 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.183674 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.099136 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.146477 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.089437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9051
Printed all single excitations greater than 0.179833
Printed all double excitations greater than 0.087523
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= 0.422725
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.218348 5.941546
2 0.404127 10.996863
3 0.422869 11.506850
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= 0.422869
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.218347 5.941535
2 0.404126 10.996826
3 0.422868 11.506816
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -124.152786958698130
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0947 %
Double Excitation Contribution : 6.9053 %
||T1||/||T2|| : 3.6717
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 | | 0.898022 |
| 2 1 | 2 5 | 126 | | -0.293705 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.052852 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.055334 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.100041 |
| 1 1 2 1 | 47 21 1 4 | 202 186 | 42012 | -0.055017 |
| 3 3 2 1 | 25 10 1 4 | 105 103 | 90751 | 0.055017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.192971
Printed all double excitations greater than 0.052556
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.8707 %
Double Excitation Contribution : 16.1293 %
||T1||/||T2|| : 2.2803
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 | | 0.413505 |
| 2 1 | 1 5 | 125 | | 0.308379 |
| 2 1 | 2 5 | 126 | | 0.718475 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.171569 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.107141 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.178958 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9248
Printed all single excitations greater than 0.183162
Printed all double excitations greater than 0.080323
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.9046 %
Double Excitation Contribution : 19.0954 %
||T1||/||T2|| : 2.0584
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 | | 0.218854 |
| 1 2 | 2 1 | 157 | | 0.252595 |
| 2 1 | 1 4 | 94 | | -0.613204 |
| 2 1 | 2 4 | 95 | | 0.200594 |
| 2 1 | 2 5 | 126 | | 0.468034 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.183040 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.098625 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.146049 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.089964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9054
Printed all single excitations greater than 0.179894
Printed all double excitations greater than 0.087397
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= 0.404126
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.218406 5.943124
2 0.404320 11.002095
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= 0.404320
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.218405 5.943110
2 0.404318 11.002047
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -124.171336887596169
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1072 %
Double Excitation Contribution : 6.8928 %
||T1||/||T2|| : 3.6753
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 | | 0.898044 |
| 2 1 | 2 5 | 126 | | -0.293815 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.052640 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.055301 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.100011 |
| 1 1 2 1 | 47 21 1 4 | 202 186 | 42012 | -0.054992 |
| 3 3 2 1 | 25 10 1 4 | 105 103 | 90751 | 0.054992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.192984
Printed all double excitations greater than 0.052508
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0020 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.0547 %
Double Excitation Contribution : 15.9453 %
||T1||/||T2|| : 2.2960
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 | | 0.410656 |
| 2 1 | 1 5 | 125 | | 0.309356 |
| 2 1 | 2 5 | 126 | | 0.721092 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.169420 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.105597 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.178925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9253
Printed all single excitations greater than 0.183363
Printed all double excitations greater than 0.079863
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.218405
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.218934 5.957503
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.218934
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.218933 5.957472
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -124.356721625482365
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2205 %
Double Excitation Contribution : 6.7795 %
||T1||/||T2|| : 3.7082
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 | | 0.898250 |
| 2 1 | 2 5 | 126 | | -0.294845 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.055049 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.099693 |
| 1 1 2 1 | 47 21 1 4 | 202 186 | 42012 | -0.054770 |
| 3 3 2 1 | 25 10 1 4 | 105 103 | 90751 | 0.054770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.193102
Printed all double excitations greater than 0.052075
*******************************************************************************
--------------------------
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= 0.416830
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1211296101 3.2961043609
2 0.3866384664 10.5209678604
3 0.4049893727 11.0203214224
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.454525075114489
@@ 2 2 -124.189016218828570
@@ 2 3 -124.170665312528030
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2518 %
Double Excitation Contribution (+/-): 0.1206 % / 0.6275 %
||T1||/||T2|| : 11.5178
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 | | 0.897618 |
| 2 1 | 2 5 | 126 | | -0.407727 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.023887 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.025313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.199250
Printed all double excitations greater than 0.017299
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7365 %
Double Excitation Contribution (+/-): 1.7407 % / 5.5227 %
||T1||/||T2|| : 3.5732
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 | | -0.838556 |
| 2 1 | 2 4 | 95 | | 0.341331 |
| 2 1 | 2 5 | 126 | | 0.203133 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | -0.059738 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | -0.080505 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.097013 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | 0.086414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9423
Printed all single excitations greater than 0.192600
Printed all double excitations greater than 0.053902
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9777 %
Double Excitation Contribution (+/-): 0.9081 % / 3.1142 %
||T1||/||T2|| : 4.8848
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 | | 0.374546 |
| 2 1 | 2 5 | 126 | | 0.867184 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | 0.065188 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.084517 |
| 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.048154 |
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.048255 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.067817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.195936
Printed all double excitations greater than 0.040111
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= 0.404989
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121147 3.296567
2 0.386784 10.524935
3 0.405118 11.023830
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= 0.405118
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121147 3.296565
2 0.386785 10.524948
3 0.405118 11.023815
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 -124.170536930044520
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2528 %
Double Excitation Contribution (+/-): 0.1204 % / 0.6268 %
||T1||/||T2|| : 11.5255
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 | | 0.897602 |
| 2 1 | 2 5 | 126 | | -0.407771 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.023882 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.025311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.199251
Printed all double excitations greater than 0.017288
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8588 %
Double Excitation Contribution (+/-): 1.7045 % / 5.4366 %
||T1||/||T2|| : 3.6060
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 | | -0.838265 |
| 2 1 | 2 4 | 95 | | 0.341173 |
| 2 1 | 2 5 | 126 | | 0.206498 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | -0.059636 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | -0.078978 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.095435 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | 0.084914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9423
Printed all single excitations greater than 0.192727
Printed all double excitations greater than 0.053446
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0345 %
Double Excitation Contribution (+/-): 0.8867 % / 3.0787 %
||T1||/||T2|| : 4.9211
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 | | 0.374533 |
| 2 1 | 2 5 | 126 | | 0.866365 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | 0.064085 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.083525 |
| 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.047708 |
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.048024 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.066702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.195994
Printed all double excitations greater than 0.039827
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= 0.386785
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121173 3.297281
2 0.387002 10.530860
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= 0.387002
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121173 3.297278
2 0.387003 10.530881
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 -124.188651917156562
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2547 %
Double Excitation Contribution (+/-): 0.1201 % / 0.6253 %
||T1||/||T2|| : 11.5400
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 | | 0.897584 |
| 2 1 | 2 5 | 126 | | -0.407825 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.023863 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.025297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.199253
Printed all double excitations greater than 0.017266
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0354 %
Double Excitation Contribution (+/-): 1.6532 % / 5.3114 %
||T1||/||T2|| : 3.6549
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 | | -0.837754 |
| 2 1 | 2 4 | 95 | | 0.340951 |
| 2 1 | 2 5 | 126 | | 0.211315 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | -0.059454 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | -0.076767 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.093141 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | 0.082682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9422
Printed all single excitations greater than 0.192910
Printed all double excitations greater than 0.052781
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.121173
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121496 3.306071
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.121496
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121496 3.306069
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 -124.454158891666424
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2775 %
Double Excitation Contribution (+/-): 0.1155 % / 0.6070 %
||T1||/||T2|| : 11.7224
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 | | 0.897269 |
| 2 1 | 2 5 | 126 | | -0.408690 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.023643 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.025111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.199276
Printed all double excitations greater than 0.017000
*******************************************************************************
--------------------------
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= 0.437776
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2183002024 5.9402506803
2 0.4039674878 10.9925145176
3 0.4227245071 11.5029189781
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.357354482871614
@@ 3 2 -124.171687197505761
@@ 3 3 -124.152930178143237
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0844 %
Double Excitation Contribution : 6.9156 %
||T1||/||T2|| : 3.6688
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 | | 0.898005 |
| 3 1 | 2 5 | 126 | | -0.293616 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.053026 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.055371 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.100067 |
| 1 1 3 1 | 31 21 1 4 | 202 186 | 42012 | 0.055033 |
| 3 2 2 1 | 25 10 1 4 | 105 103 | 90751 | 0.055033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.192961
Printed all double excitations greater than 0.052595
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.7177 %
Double Excitation Contribution : 16.2823 %
||T1||/||T2|| : 2.2675
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 | | 0.415704 |
| 3 1 | 1 5 | 125 | | 0.307532 |
| 3 1 | 2 5 | 126 | | 0.716371 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.108406 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.173421 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.178919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9243
Printed all single excitations greater than 0.182995
Printed all double excitations greater than 0.080703
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.8494 %
Double Excitation Contribution : 19.1506 %
||T1||/||T2|| : 2.0547
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 | | 0.217620 |
| 1 3 | 2 1 | 173 | | 0.251724 |
| 3 1 | 1 4 | 94 | | -0.610894 |
| 3 1 | 2 4 | 95 | | 0.199811 |
| 3 1 | 2 5 | 126 | | 0.471548 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.099136 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.183674 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.146477 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.089437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9051
Printed all single excitations greater than 0.179833
Printed all double excitations greater than 0.087523
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= 0.422725
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.218348 5.941546
2 0.404127 10.996863
3 0.422869 11.506850
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= 0.422869
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.218347 5.941535
2 0.404126 10.996826
3 0.422868 11.506816
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -124.152786958698115
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0947 %
Double Excitation Contribution : 6.9053 %
||T1||/||T2|| : 3.6717
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 | | 0.898022 |
| 3 1 | 2 5 | 126 | | -0.293705 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.052852 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.055334 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.100041 |
| 1 1 3 1 | 31 21 1 4 | 202 186 | 42012 | 0.055017 |
| 3 2 2 1 | 25 10 1 4 | 105 103 | 90751 | 0.055017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.192971
Printed all double excitations greater than 0.052556
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.8707 %
Double Excitation Contribution : 16.1293 %
||T1||/||T2|| : 2.2803
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 | | 0.413505 |
| 3 1 | 1 5 | 125 | | 0.308379 |
| 3 1 | 2 5 | 126 | | 0.718475 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.107141 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.171569 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.178958 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9248
Printed all single excitations greater than 0.183162
Printed all double excitations greater than 0.080323
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.9046 %
Double Excitation Contribution : 19.0954 %
||T1||/||T2|| : 2.0584
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 | | 0.218854 |
| 1 3 | 2 1 | 173 | | 0.252595 |
| 3 1 | 1 4 | 94 | | -0.613204 |
| 3 1 | 2 4 | 95 | | 0.200594 |
| 3 1 | 2 5 | 126 | | 0.468034 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.098625 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.183040 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.146049 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.089964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9054
Printed all single excitations greater than 0.179894
Printed all double excitations greater than 0.087397
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= 0.404126
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.218406 5.943124
2 0.404320 11.002095
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= 0.404320
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.218405 5.943110
2 0.404318 11.002047
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -124.171336887596127
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1072 %
Double Excitation Contribution : 6.8928 %
||T1||/||T2|| : 3.6753
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 | | 0.898044 |
| 3 1 | 2 5 | 126 | | -0.293815 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.052640 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.055301 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.100011 |
| 1 1 3 1 | 31 21 1 4 | 202 186 | 42012 | 0.054992 |
| 3 2 2 1 | 25 10 1 4 | 105 103 | 90751 | 0.054992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.192984
Printed all double excitations greater than 0.052508
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0020 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.0547 %
Double Excitation Contribution : 15.9453 %
||T1||/||T2|| : 2.2960
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 | | 0.410656 |
| 3 1 | 1 5 | 125 | | 0.309356 |
| 3 1 | 2 5 | 126 | | 0.721092 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.105597 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.169420 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.178925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9253
Printed all single excitations greater than 0.183363
Printed all double excitations greater than 0.079863
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.218405
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.218934 5.957503
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.218934
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.218933 5.957472
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -124.356721625482379
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2205 %
Double Excitation Contribution : 6.7795 %
||T1||/||T2|| : 3.7082
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 | | 0.898250 |
| 3 1 | 2 5 | 126 | | -0.294845 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.055049 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.099693 |
| 1 1 3 1 | 31 21 1 4 | 202 186 | 42012 | 0.054770 |
| 3 2 2 1 | 25 10 1 4 | 105 103 | 90751 | 0.054770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.193102
Printed all double excitations greater than 0.052075
*******************************************************************************
--------------------------
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= 0.416830
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1211296101 3.2961043609
2 0.3866384664 10.5209678604
3 0.4049893727 11.0203214224
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.454525075114503
@@ 3 2 -124.189016218828556
@@ 3 3 -124.170665312527944
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2518 %
Double Excitation Contribution (+/-): 0.1206 % / 0.6275 %
||T1||/||T2|| : 11.5178
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 | | 0.897618 |
| 3 1 | 2 5 | 126 | | -0.407727 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.023887 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.025313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.199250
Printed all double excitations greater than 0.017299
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7365 %
Double Excitation Contribution (+/-): 1.7407 % / 5.5227 %
||T1||/||T2|| : 3.5732
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 | | -0.838556 |
| 3 1 | 2 4 | 95 | | 0.341331 |
| 3 1 | 2 5 | 126 | | 0.203133 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | -0.059738 |
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.097013 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | 0.080505 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | 0.086414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9423
Printed all single excitations greater than 0.192600
Printed all double excitations greater than 0.053902
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9777 %
Double Excitation Contribution (+/-): 0.9081 % / 3.1142 %
||T1||/||T2|| : 4.8848
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 | | 0.374546 |
| 3 1 | 2 5 | 126 | | 0.867184 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.084517 |
| 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.048154 |
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.048255 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | -0.065188 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.067817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.195936
Printed all double excitations greater than 0.040111
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= 0.404989
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121147 3.296567
2 0.386784 10.524935
3 0.405118 11.023830
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= 0.405118
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121147 3.296565
2 0.386785 10.524948
3 0.405118 11.023815
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 -124.170536930044449
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2528 %
Double Excitation Contribution (+/-): 0.1204 % / 0.6268 %
||T1||/||T2|| : 11.5255
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 | | 0.897602 |
| 3 1 | 2 5 | 126 | | -0.407771 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.023882 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.025311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.199251
Printed all double excitations greater than 0.017288
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8588 %
Double Excitation Contribution (+/-): 1.7045 % / 5.4366 %
||T1||/||T2|| : 3.6060
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 | | -0.838265 |
| 3 1 | 2 4 | 95 | | 0.341173 |
| 3 1 | 2 5 | 126 | | 0.206498 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | -0.059636 |
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.095435 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | 0.078978 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | 0.084914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9423
Printed all single excitations greater than 0.192727
Printed all double excitations greater than 0.053446
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0345 %
Double Excitation Contribution (+/-): 0.8867 % / 3.0787 %
||T1||/||T2|| : 4.9211
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 | | 0.374533 |
| 3 1 | 2 5 | 126 | | 0.866365 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.083525 |
| 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.047708 |
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.048024 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | -0.064085 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.066702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.195994
Printed all double excitations greater than 0.039827
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= 0.386785
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121173 3.297281
2 0.387002 10.530860
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= 0.387002
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121173 3.297278
2 0.387003 10.530881
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 -124.188651917156562
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2547 %
Double Excitation Contribution (+/-): 0.1201 % / 0.6253 %
||T1||/||T2|| : 11.5400
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 | | 0.897584 |
| 3 1 | 2 5 | 126 | | -0.407825 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.023863 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.025297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.199253
Printed all double excitations greater than 0.017266
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0354 %
Double Excitation Contribution (+/-): 1.6532 % / 5.3114 %
||T1||/||T2|| : 3.6549
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 | | -0.837754 |
| 3 1 | 2 4 | 95 | | 0.340951 |
| 3 1 | 2 5 | 126 | | 0.211315 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | -0.059454 |
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.093141 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | 0.076767 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | 0.082682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9422
Printed all single excitations greater than 0.192910
Printed all double excitations greater than 0.052781
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.121173
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121496 3.306071
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.121496
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121496 3.306069
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 -124.454158891666438
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2775 %
Double Excitation Contribution (+/-): 0.1155 % / 0.6070 %
||T1||/||T2|| : 11.7224
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 | | 0.897269 |
| 3 1 | 2 5 | 126 | | -0.408690 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.023643 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.025111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.199276
Printed all double excitations greater than 0.017000
*******************************************************************************
--------------------------
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= 0.419590
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3141468681 8.5483711254
2 0.3189519051 8.6791228331
3 0.3787090274 10.3051968478
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.261507817189724
@@ 4 2 -124.256702780200897
@@ 4 3 -124.196945657878700
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.3207 %
Double Excitation Contribution : 18.6793 %
||T1||/||T2|| : 2.0865
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 | | 0.591619 |
| 2 3 | 2 1 | 113 | | -0.218884 |
| 3 2 | 1 1 | 81 | | 0.591619 |
| 3 2 | 2 1 | 82 | | -0.218884 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.191116 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.089669 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.089669 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.095755 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.095755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9310
Printed all single excitations greater than 0.180356
Printed all double excitations greater than 0.086439
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.4317 %
Double Excitation Contribution : 13.5683 %
||T1||/||T2|| : 2.5239
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 | | -0.611430 |
| 2 3 | 2 1 | 113 | | 0.224736 |
| 3 2 | 1 1 | 81 | | 0.611430 |
| 3 2 | 2 1 | 82 | | -0.224736 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | -0.074427 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.090853 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.090853 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.090853 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.090853 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | 0.074427 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9449
Printed all single excitations greater than 0.185937
Printed all double excitations greater than 0.073670
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.2811 %
Double Excitation Contribution : 86.7189 %
||T1||/||T2|| : 0.3913
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 | | -0.151207 |
| 3 2 | 1 1 | 81 | | -0.151207 |
| 4 1 | 1 5 | 65 | | 0.264796 |
| 4 1 | 2 5 | 66 | | -0.087520 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.773186 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.325573 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.325573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.072887
Printed all double excitations greater than 0.186246
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= 0.378709
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.314538 8.559028
2 0.319304 8.688700
3 0.379424 10.324642
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= 0.379424
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.314533 8.558887
2 0.319299 8.688571
3 0.379411 10.324309
Converged root to diff. 0.000012 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -124.196243308507647
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.5575 %
Double Excitation Contribution : 18.4425 %
||T1||/||T2|| : 2.1029
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 | | 0.592567 |
| 2 3 | 2 1 | 113 | | -0.218994 |
| 3 2 | 1 1 | 81 | | 0.592567 |
| 3 2 | 2 1 | 82 | | -0.218994 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.189831 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.088627 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.088627 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.094730 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.094730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9316
Printed all single excitations greater than 0.180618
Printed all double excitations greater than 0.085890
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.6264 %
Double Excitation Contribution : 13.3736 %
||T1||/||T2|| : 2.5451
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 | | -0.612197 |
| 2 3 | 2 1 | 113 | | 0.224761 |
| 3 2 | 1 1 | 81 | | 0.612197 |
| 3 2 | 2 1 | 82 | | -0.224761 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | -0.073932 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.089685 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.089685 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.089685 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.089685 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | 0.073932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9454
Printed all single excitations greater than 0.186147
Printed all double excitations greater than 0.073140
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.3408 %
Double Excitation Contribution : 86.6592 %
||T1||/||T2|| : 0.3924
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 | | -0.151023 |
| 3 2 | 1 1 | 81 | | -0.151023 |
| 4 1 | 1 5 | 65 | | 0.266130 |
| 4 1 | 2 5 | 66 | | -0.087768 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.772993 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.325714 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.325714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.073050
Printed all double excitations greater than 0.186182
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= 0.319299
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.315065 8.573346
2 0.319782 8.701701
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= 0.319782
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.315062 8.573261
2 0.319779 8.701624
Converged root to diff. 0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.255875895366799
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.8804 %
Double Excitation Contribution : 18.1196 %
||T1||/||T2|| : 2.1258
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 | | 0.593871 |
| 2 3 | 2 1 | 113 | | -0.219127 |
| 3 2 | 1 1 | 81 | | 0.593871 |
| 3 2 | 2 1 | 82 | | -0.219127 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.188027 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.087210 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.087210 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.093336 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.093336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9324
Printed all single excitations greater than 0.180976
Printed all double excitations greater than 0.085134
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.8894 %
Double Excitation Contribution : 13.1106 %
||T1||/||T2|| : 2.5744
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 | | -0.613235 |
| 2 3 | 2 1 | 113 | | 0.224791 |
| 3 2 | 1 1 | 81 | | 0.613235 |
| 3 2 | 2 1 | 82 | | -0.224791 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | -0.073268 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.088102 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.088102 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.088102 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.088102 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | 0.073268 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9460
Printed all single excitations greater than 0.186429
Printed all double excitations greater than 0.072417
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.315062
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.315102 8.574350
Converged root to diff. -0.000040 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.260553100590698
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.8980 %
Double Excitation Contribution : 18.1020 %
||T1||/||T2|| : 2.1270
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 | | 0.593938 |
| 2 3 | 2 1 | 113 | | -0.219144 |
| 3 2 | 1 1 | 81 | | 0.593938 |
| 3 2 | 2 1 | 82 | | -0.219144 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.187989 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.087111 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.087111 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.093238 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.093238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9325
Printed all single excitations greater than 0.180995
Printed all double excitations greater than 0.085093
*******************************************************************************
--------------------------
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= 0.407176
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3125252926 8.5042458115
2 0.3128257718 8.5124222660
3 0.3541838589 9.6378330652
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.263129392687702
@@ 4 2 -124.262828913506695
@@ 4 3 -124.221470826371572
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5042 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2007 %
Double Excitation Contribution (+/-): 1.2861 % / 3.5132 %
||T1||/||T2|| : 4.4538
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 | | 0.640150 |
| 2 3 | 2 1 | 113 | | -0.233630 |
| 3 2 | 1 1 | 81 | | 0.640150 |
| 3 2 | 2 1 | 82 | | -0.233630 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.046030 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.046030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.195142
Printed all double excitations greater than 0.043815
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2972 %
Double Excitation Contribution (+/-): 1.4652 % / 7.2376 %
||T1||/||T2|| : 3.2389
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 | | -0.628442 |
| 2 3 | 2 1 | 113 | | 0.230466 |
| 3 2 | 1 1 | 81 | | 0.628442 |
| 3 2 | 2 1 | 82 | | -0.230466 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.155127 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.070693 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.070693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.191099
Printed all double excitations greater than 0.059001
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.0329 %
Double Excitation Contribution (+/-): 3.4501 % / 60.5170 %
||T1||/||T2|| : 0.7505
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 | | -0.395182 |
| 2 3 | 2 1 | 113 | | 0.141529 |
| 3 2 | 1 1 | 81 | | 0.395182 |
| 3 2 | 2 1 | 82 | | -0.141529 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.620181 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.277798 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.277798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9441
Printed all single excitations greater than 0.120055
Printed all double excitations greater than 0.159959
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= 0.354184
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.312888 8.514123
2 0.313336 8.526311
3 0.355367 9.670034
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= 0.355367
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.312899 8.514405
2 0.313342 8.526476
3 0.355344 9.669398
Converged root to diff. 0.000023 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -124.220310847705491
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2923 %
Double Excitation Contribution (+/-): 1.2644 % / 3.4433 %
||T1||/||T2|| : 4.4991
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 | | 0.640551 |
| 2 3 | 2 1 | 113 | | -0.233478 |
| 3 2 | 1 1 | 81 | | 0.640551 |
| 3 2 | 2 1 | 82 | | -0.233478 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.045205 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.045205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.195236
Printed all double excitations greater than 0.043395
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5258 %
Double Excitation Contribution (+/-): 1.4346 % / 7.0395 %
||T1||/||T2|| : 3.2864
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 | | -0.629322 |
| 2 3 | 2 1 | 113 | | 0.230489 |
| 3 2 | 1 1 | 81 | | 0.629322 |
| 3 2 | 2 1 | 82 | | -0.230489 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.152157 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.069394 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.069394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.191338
Printed all double excitations greater than 0.058221
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.5293 %
Double Excitation Contribution (+/-): 3.4086 % / 61.0622 %
||T1||/||T2|| : 0.7424
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 | | -0.392519 |
| 2 3 | 2 1 | 113 | | 0.140177 |
| 3 2 | 1 1 | 81 | | 0.392519 |
| 3 2 | 2 1 | 82 | | -0.140177 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.623693 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.279554 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.279554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9448
Printed all single excitations greater than 0.119213
Printed all double excitations greater than 0.160587
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= 0.313342
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.313151 8.521260
2 0.313700 8.536218
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= 0.313700
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.313154 8.521343
2 0.313703 8.536295
Converged root to diff. -0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.261951614967813
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3585 %
Double Excitation Contribution (+/-): 1.2491 % / 3.3924 %
||T1||/||T2|| : 4.5326
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 | | 0.640848 |
| 2 3 | 2 1 | 113 | | -0.233348 |
| 3 2 | 1 1 | 81 | | 0.640848 |
| 3 2 | 2 1 | 82 | | -0.233348 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.044614 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.044614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.195303
Printed all double excitations greater than 0.043088
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6981 %
Double Excitation Contribution (+/-): 1.4132 % / 6.8887 %
||T1||/||T2|| : 3.3235
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 | | -0.629998 |
| 2 3 | 2 1 | 113 | | 0.230472 |
| 3 2 | 1 1 | 81 | | 0.629998 |
| 3 2 | 2 1 | 82 | | -0.230472 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.149811 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.068367 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.068367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.191518
Printed all double excitations greater than 0.057626
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.313154
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.313149 8.521216
Converged root to diff. 0.000005 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.262505746980409
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3585 %
Double Excitation Contribution (+/-): 1.2491 % / 3.3924 %
||T1||/||T2|| : 4.5326
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 | | 0.640848 |
| 2 3 | 2 1 | 113 | | -0.233348 |
| 3 2 | 1 1 | 81 | | 0.640848 |
| 3 2 | 2 1 | 82 | | -0.233348 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.044614 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.044614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.195303
Printed all double excitations greater than 0.043088
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -124.1183543609
Total MP2 energy: -124.5476393017
Total CC2 energy: -124.5564133994
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3083612 | 8.39093 | 67677.450 | 92.15 |
| ^1A1 | 2 | 0.3151419 | 8.57545 | 69165.643 | 91.14 |
| ^1A1 | 3 | 0.3588184 | 9.76394 | 78751.528 | 94.90 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2870257 | 7.81037 | 62994.866 | 99.12 |
| ^3A1 | 2 | 0.2962619 | 8.06170 | 65021.973 | 97.35 |
| ^3A1 | 3 | 0.3036377 | 8.26240 | 66640.782 | 97.03 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2182725 | 5.93950 | 47905.285 | 96.37 |
| ^1B1 | 2 | 0.4119639 | 11.21011 | 90415.631 | 95.95 |
| ^1B1 | 3 | 0.4271459 | 11.62323 | 93747.685 | 92.52 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1133335 | 3.08396 | 24873.829 | 99.61 |
| ^3B1 | 2 | 0.3881033 | 10.56083 | 85178.820 | 97.82 |
| ^3B1 | 3 | 0.4101981 | 11.16206 | 90028.075 | 98.64 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2182725 | 5.93950 | 47905.285 | 96.37 |
| ^1B2 | 2 | 0.4119639 | 11.21011 | 90415.631 | 95.95 |
| ^1B2 | 3 | 0.4271459 | 11.62323 | 93747.685 | 92.52 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1133335 | 3.08396 | 24873.829 | 99.61 |
| ^3B2 | 2 | 0.3881033 | 10.56083 | 85178.820 | 97.82 |
| ^3B2 | 3 | 0.4101981 | 11.16206 | 90028.075 | 98.64 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3083613 | 8.39094 | 67677.492 | 90.73 |
| ^1A2 | 2 | 0.3095721 | 8.42389 | 67943.232 | 91.34 |
| ^1A2 | 3 | 0.5318263 | 14.47173 | 116722.385 | 91.18 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3036381 | 8.26241 | 66640.867 | 97.03 |
| ^3A2 | 2 | 0.3091653 | 8.41282 | 67853.938 | 96.79 |
| ^3A2 | 3 | 0.5325330 | 14.49096 | 116877.477 | 97.28 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.2480522432
2 ^1A1 -124.2412715385
3 ^1A1 -124.1975950335
1 ^3A1 -124.2693876667
2 ^3A1 -124.2601514870
3 ^3A1 -124.2527756521
1 ^1B1 -124.3381408604
2 ^1B1 -124.1444494695
3 ^1B1 -124.1292675135
1 ^3B1 -124.4430798948
2 ^3B1 -124.1683101370
3 ^3B1 -124.1462153029
1 ^1B2 -124.3381408604
2 ^1B2 -124.1444494695
3 ^1B2 -124.1292675135
1 ^3B2 -124.4430798948
2 ^3B2 -124.1683101370
3 ^3B2 -124.1462153029
1 ^1A2 -124.2480520523
2 ^1A2 -124.2468412543
3 ^1A2 -124.0245870785
1 ^3A2 -124.2527752643
2 ^3A2 -124.2472481049
3 ^3A2 -124.0238804250
Total SCF energy: -124.1183543609
Total RSTAR energy: -124.5564133994
Total CCSD energy: -124.5581617331
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3293570 | 8.96226 | 72285.499 | 90.87 |
| ^1A1 | 2 | 0.3419043 | 9.30369 | 75039.328 | 94.07 |
| ^1A1 | 3 | 0.3725283 | 10.13701 | 81760.512 | 90.60 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2938247 | 7.99538 | 64487.070 | 99.02 |
| ^3A1 | 2 | 0.3135825 | 8.53302 | 68823.414 | 97.69 |
| ^3A1 | 3 | 0.3244793 | 8.82953 | 71214.979 | 97.57 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2208061 | 6.00844 | 48461.329 | 94.36 |
| ^1B1 | 2 | 0.4154775 | 11.30572 | 91186.778 | 92.07 |
| ^1B1 | 3 | 0.4377757 | 11.91248 | 96080.651 | 90.09 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1199101 | 3.26292 | 26317.221 | 99.45 |
| ^3B1 | 2 | 0.3983420 | 10.83944 | 87425.965 | 97.85 |
| ^3B1 | 3 | 0.4168301 | 11.34252 | 91483.632 | 98.13 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2208061 | 6.00844 | 48461.329 | 94.36 |
| ^1B2 | 2 | 0.4154775 | 11.30572 | 91186.778 | 92.07 |
| ^1B2 | 3 | 0.4377757 | 11.91248 | 96080.651 | 90.09 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1199101 | 3.26292 | 26317.221 | 99.45 |
| ^3B2 | 2 | 0.3983420 | 10.83944 | 87425.965 | 97.85 |
| ^3B2 | 3 | 0.4168301 | 11.34252 | 91483.632 | 98.13 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3293582 | 8.96229 | 72285.767 | 89.24 |
| ^1A2 | 2 | 0.3333489 | 9.07088 | 73161.626 | 92.94 |
| ^1A2 | 3 | 0.4195901 | 11.41763 | 92089.378 | 17.78 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3244816 | 8.82959 | 71215.489 | 97.57 |
| ^3A2 | 2 | 0.3282271 | 8.93151 | 72037.511 | 96.14 |
| ^3A2 | 3 | 0.4071756 | 11.07981 | 89364.708 | 18.29 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.2288047609
2 ^1A1 -124.2162573930
3 ^1A1 -124.1856334262
1 ^3A1 -124.2643370200
2 ^3A1 -124.2445791845
3 ^3A1 -124.2336824097
1 ^1B1 -124.3373556698
2 ^1B1 -124.1426841977
3 ^1B1 -124.1203860725
1 ^3B1 -124.4382516479
2 ^3B1 -124.1598197208
3 ^3B1 -124.1413316326
1 ^1B2 -124.3373556698
2 ^1B2 -124.1426841977
3 ^1B2 -124.1203860725
1 ^3B2 -124.4382516479
2 ^3B2 -124.1598197208
3 ^3B2 -124.1413316326
1 ^1A2 -124.2288035431
2 ^1A2 -124.2248128359
3 ^1A2 -124.1385716476
1 ^3A2 -124.2336800857
2 ^3A2 -124.2299346778
3 ^3A2 -124.1509861610
Total SCF energy: -124.1183543609
Total RSTAR energy: -124.5581617331
Total CC3 energy: -124.5756546853
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3151009 | 8.57433 | 69156.648 | 84.86 |
| ^1A1 | 2 | 0.3264215 | 8.88238 | 71641.237 | 88.87 |
| ^1A1 | 3 | 0.3614561 | 9.83572 | 79330.437 | 85.86 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2880606 | 7.83853 | 63222.003 | 98.61 |
| ^3A1 | 2 | 0.3044978 | 8.28581 | 66829.548 | 95.64 |
| ^3A1 | 3 | 0.3131418 | 8.52102 | 68726.682 | 95.36 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2189331 | 5.95747 | 48050.252 | 93.22 |
| ^1B1 | 2 | 0.4043178 | 11.00205 | 88737.499 | 84.05 |
| ^1B1 | 3 | 0.4228677 | 11.50682 | 92808.738 | 80.90 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1214958 | 3.30607 | 26665.244 | 99.28 |
| ^3B1 | 2 | 0.3870028 | 10.53088 | 84937.289 | 93.04 |
| ^3B1 | 3 | 0.4051178 | 11.02381 | 88913.069 | 96.03 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2189331 | 5.95747 | 48050.252 | 93.22 |
| ^1B2 | 2 | 0.4043178 | 11.00205 | 88737.499 | 84.05 |
| ^1B2 | 3 | 0.4228677 | 11.50682 | 92808.738 | 80.90 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1214958 | 3.30607 | 26665.244 | 99.28 |
| ^3B2 | 2 | 0.3870028 | 10.53088 | 84937.289 | 93.04 |
| ^3B2 | 3 | 0.4051178 | 11.02381 | 88913.069 | 96.03 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3151016 | 8.57435 | 69156.804 | 81.90 |
| ^1A2 | 2 | 0.3197788 | 8.70162 | 70183.331 | 86.89 |
| ^1A2 | 3 | 0.3794114 | 10.32431 | 83271.171 | 13.34 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3131489 | 8.52122 | 68728.247 | 95.36 |
| ^3A2 | 2 | 0.3137031 | 8.53629 | 68849.865 | 91.70 |
| ^3A2 | 3 | 0.3553438 | 9.66940 | 77988.957 | 35.53 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.2605538070
2 ^1A1 -124.2492331891
3 ^1A1 -124.2141986169
1 ^3A1 -124.2875940422
2 ^3A1 -124.2711568563
3 ^3A1 -124.2625128792
1 ^1B1 -124.3567216255
2 ^1B1 -124.1713368876
3 ^1B1 -124.1527869587
1 ^3B1 -124.4541588917
2 ^3B1 -124.1886519172
3 ^3B1 -124.1705369300
1 ^1B2 -124.3567216255
2 ^1B2 -124.1713368876
3 ^1B2 -124.1527869587
1 ^3B2 -124.4541588917
2 ^3B2 -124.1886519172
3 ^3B2 -124.1705369300
1 ^1A2 -124.2605531006
2 ^1A2 -124.2558758954
3 ^1A2 -124.1962433085
1 ^3A2 -124.2625057470
2 ^3A2 -124.2619516150
3 ^3A2 -124.2203108477
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 114360.605 28668.027
Date and time (Linux) : Wed Jan 22 17:41:50 2020
Host name : nazare086.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 31 hours 46 minutes 8 seconds
Total wall time used in DALTON: 7 hours 57 minutes 51 seconds
Date and time (Linux) : Wed Jan 22 17:41:50 2020
Host name : nazare086.cluster
Reference in New Issue Copy Permalink