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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 09:56:27 2020
Host name : nazare070.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/BF/QZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=5.0 Atoms=1
B 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 3.200
*******************************************************************
*********** 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 1.17402422 Isotope 1
5 : 0.00000000 0.00000000 -2.02597578 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
B 11.009305
F 18.998403
Total mass: 30.007708 amu
Natural abundance: 80.100 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVQZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
B 1 5.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
F 1 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
----------------------------------------------------------------------
total: 2 14.0000 166 140
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
B : 1 x 0.0000000000 2 y 0.0000000000 3 z -2.0259757793
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.1740242207
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 : 1.693367 0.000000
Max interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr)
between atoms 2 and 1, "F " and "B ".
Min YX interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F B 1.693367
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 19.986944 0.000000 1.000000 0.000000
IC 19.986944 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 25285.46 MHz ( 0.843432 cm-1)
@ Nuclear repulsion energy : 14.062500000000 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 0.43633909 1.10906327 3.69943686
Time used in DERHAM is 0.17 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 4.78 seconds
Total CPU time used in HERMIT: 5.21 seconds
Total wall time used in HERMIT: 1.45 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
-26.383310 -7.696494 -1.645536 -0.792599 -0.432654
-0.234507
Huckel EWMO eigenvalues for symmetry : 2
-0.744883 -0.295017
Huckel EWMO eigenvalues for symmetry : 3
-0.744883 -0.295017
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 09:56:29 2020
Host name : nazare070.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 140 | 60 32 32 16
@ Number of basis functions 140 | 60 32 32 16
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 1.18 seconds
WALL time used in FORMSUP is 0.60 seconds
@ 1 -123.970464537 1.66D+00 -1.24D+02 5 1 1 0
Virial theorem: -V/T = 1.988643
@ MULPOP B 0.67; F -0.67;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -124.056311165 7.54D-01 -8.58D-02 5 1 1 0
Virial theorem: -V/T = 2.013227
@ MULPOP B 0.44; F -0.44;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -124.076802884 1.67D-01 -2.05D-02 5 1 1 0
Virial theorem: -V/T = 2.001473
@ MULPOP B 0.49; F -0.49;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -124.079126490 4.99D-02 -2.32D-03 5 1 1 0
Virial theorem: -V/T = 2.003269
@ MULPOP B 0.48; F -0.48;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -124.079670470 2.13D-02 -5.44D-04 5 1 1 0
Virial theorem: -V/T = 2.003246
@ MULPOP B 0.48; F -0.48;
-----------------------------------------------------------------------------
@ 6 -124.079792163 4.38D-03 -1.22D-04 5 1 1 0
Virial theorem: -V/T = 2.003231
@ MULPOP B 0.47; F -0.47;
-----------------------------------------------------------------------------
@ 7 -124.079796171 6.73D-04 -4.01D-06 5 1 1 0
Virial theorem: -V/T = 2.003241
@ MULPOP B 0.47; F -0.47;
-----------------------------------------------------------------------------
@ 8 -124.079796244 9.16D-05 -7.32D-08 5 1 1 0
Virial theorem: -V/T = 2.003241
@ MULPOP B 0.47; F -0.47;
-----------------------------------------------------------------------------
@ 9 -124.079796245 1.15D-05 -8.68D-10 5 1 1 0
Virial theorem: -V/T = 2.003240
@ MULPOP B 0.47; F -0.47;
-----------------------------------------------------------------------------
@ 10 -124.079796245 2.53D-06 -1.22D-11 5 1 1 0
Virial theorem: -V/T = 2.003240
@ MULPOP B 0.47; F -0.47;
-----------------------------------------------------------------------------
@ 11 -124.079796245 6.76D-07 -7.39D-13 5 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -124.079796244741 6.76D-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 -26.26673426 -7.80220311 -1.51779535 -0.68722516 -0.45893535
0.11612351 0.12047855 0.28328610 0.36021053 0.41423792
0.48628929 0.64003841 0.70765550 1.04560638 1.05883205
1.12629104 1.16834012 1.22481153 1.53387872 1.74595642
1.77746767 2.12960726 2.30212972 2.37462723 2.46154085
2 B1 -0.60740829 0.03028248 0.19799757 0.41911561 0.64197077
0.73967981 1.07558254 1.18846306 1.34515293 1.49569297
2.19284869 2.32119854 2.42943195 3.35365013 3.67718920
3.88237921 4.00004089 4.05696942 4.59809527 4.88454700
5.34767799
3 B2 -0.60740829 0.03028248 0.19799757 0.41911561 0.64197077
0.73967981 1.07558254 1.18846306 1.34515293 1.49569297
2.19284869 2.32119854 2.42943195 3.35365013 3.67718920
3.88237921 4.00004089 4.05696942 4.59809527 4.88454700
5.34767799
4 A2 0.36021053 1.05883205 1.16834012 1.77746767 2.37462723
3.34763683 3.37358352 3.91946615 4.83019165 4.99550856
5.46368858 12.01340454 12.03074064 15.03582463 15.36653599
31.45830389
E(LUMO) : 0.03028248 au (symmetry 2)
- E(HOMO) : -0.45893535 au (symmetry 1)
------------------------------------------
gap : 0.48921783 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 2.520 0.937
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -124.079796244741
@ Nuclear repulsion: 14.062500000000
@ Electronic energy: -138.142296244741
@ Final gradient norm: 0.000000675754
Date and time (Linux) : Wed Jan 22 09:56:30 2020
Host name : nazare070.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 22Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :s -0.0000 0.9983 -0.0043 0.0015 -0.0050 0.1346 -0.0806
2 B :s -0.0001 -0.0102 0.0840 -0.5795 -0.8285 0.9905 -0.3492
3 B :s -0.0000 -0.0099 -0.0038 -0.0675 0.0259 3.9883 -2.4889
4 B :s 0.0000 0.0204 -0.0111 0.1278 -0.0752 -4.6757 2.6436
5 B :s 0.0001 0.0028 -0.0087 0.1542 -0.0668 -6.8530 4.8431
6 B :pz 0.0001 0.0322 0.0761 -0.1870 0.4520 0.0951 0.4454
7 B :pz -0.0001 -0.0180 0.0002 -0.0170 -0.0129 0.3449 0.4445
8 B :pz 0.0002 -0.0205 -0.0310 0.1000 -0.0203 -1.5733 -2.2230
9 B :pz -0.0000 -0.0080 -0.0138 0.0583 -0.0747 0.9179 1.0725
10 B :dxx -0.0000 0.0011 -0.0007 0.0035 -0.0028 -0.1683 0.1095
11 B :dyy -0.0000 0.0011 -0.0007 0.0035 -0.0028 -0.1683 0.1095
12 B :dzz 0.0000 0.0012 0.0035 -0.0016 0.0025 -0.1784 0.0956
13 B :dxx 0.0000 -0.0034 -0.0040 -0.0104 0.0057 1.3462 -0.8488
14 B :dyy 0.0000 -0.0034 -0.0040 -0.0104 0.0057 1.3462 -0.8488
15 B :dzz -0.0001 -0.0045 0.0003 -0.0373 0.0305 1.3785 -0.8032
16 B :dxx -0.0000 -0.0005 -0.0035 -0.0125 0.0079 1.3483 -0.8611
17 B :dyy -0.0000 -0.0005 -0.0035 -0.0125 0.0079 1.3483 -0.8611
18 B :dzz 0.0000 -0.0006 0.0016 -0.0068 0.0177 1.3728 -1.0644
19 B :fxxz 0.0000 0.0009 -0.0001 0.0001 -0.0002 0.0093 0.0101
20 B :fyyz 0.0000 0.0009 -0.0001 0.0001 -0.0002 0.0093 0.0101
21 B :fzzz -0.0000 0.0009 0.0014 -0.0021 0.0011 0.0077 0.0110
22 B :fxxz -0.0000 0.0009 0.0006 -0.0048 -0.0022 0.1610 0.2209
23 B :fyyz -0.0000 0.0009 0.0006 -0.0048 -0.0022 0.1610 0.2209
24 B :fzzz -0.0000 0.0007 0.0026 -0.0074 -0.0009 0.1696 0.1954
25 B :g500 -0.0000 0.0002 0.0001 0.0005 -0.0004 -0.0553 0.0358
26 B :g500 -0.0000 0.0004 0.0001 0.0009 -0.0008 -0.1106 0.0717
27 B :g500 0.0000 0.0005 0.0003 0.0017 -0.0010 -0.1141 0.0669
28 B :g500 -0.0000 0.0002 0.0001 0.0005 -0.0004 -0.0553 0.0358
29 B :g500 0.0000 0.0005 0.0003 0.0017 -0.0010 -0.1141 0.0669
30 B :g500 0.0000 0.0003 0.0007 0.0010 -0.0006 -0.0580 0.0300
31 F :s 1.0017 0.0001 -0.0078 0.0003 0.0000 -0.0042 -0.0103
32 F :s 0.0065 0.0006 0.9382 0.1579 0.0414 -0.0690 -0.2169
33 F :s -0.0001 0.0000 0.0069 0.0070 -0.0019 0.0340 0.0825
34 F :s -0.0023 -0.0004 -0.0075 -0.0020 0.0026 0.0533 -0.0613
35 F :s -0.0028 0.0013 -0.0025 0.0391 0.0196 -0.4077 -0.2633
36 F :pz -0.0040 -0.0009 -0.0333 0.7497 -0.4279 0.1492 0.1423
37 F :pz 0.0021 0.0010 0.0051 -0.0068 0.0030 0.0054 -0.0555
38 F :pz 0.0020 -0.0027 -0.0234 -0.0088 0.0050 -0.0243 0.2617
39 F :pz 0.0009 -0.0002 0.0048 0.0147 -0.0375 0.1209 -0.2398
46 F :dxx 0.0002 -0.0001 0.0044 0.0040 -0.0022 0.0381 0.0507
47 F :dyy 0.0002 -0.0001 0.0044 0.0040 -0.0022 0.0381 0.0507
48 F :dzz 0.0002 0.0005 0.0090 -0.0106 0.0040 0.0242 0.0570
52 F :fxxz -0.0001 0.0003 0.0021 0.0007 -0.0009 0.0046 -0.0250
53 F :fyyz -0.0001 0.0003 0.0021 0.0007 -0.0009 0.0046 -0.0250
54 F :fzzz -0.0001 0.0002 0.0012 0.0031 -0.0019 0.0034 -0.0268
Orbital 8 9 10 11 12 13 14
1 B :s -0.0215 -0.0000 0.1501 0.3021 -0.0104 -0.0184 -0.2269
2 B :s -0.3750 -0.0000 0.3091 0.8525 -0.0303 -0.2609 -1.2993
3 B :s -0.6203 0.0000 5.7032 9.7853 0.0431 -1.3397 -7.9389
4 B :s 0.2085 -0.0000 -10.3386 -14.3758 0.0424 4.4823 17.4153
5 B :s 1.8012 -0.0000 -4.2481 -9.9871 0.0585 -1.8907 2.1907
6 B :pz -0.7551 0.0000 -0.3055 0.3046 -1.0971 -0.7076 -0.1565
7 B :pz 0.9412 0.0000 0.4803 -0.3396 -2.8077 -1.1072 -1.3909
8 B :pz -4.6111 -0.0000 -3.0276 2.1640 12.1650 6.0373 8.5353
9 B :pz 1.7888 0.0000 0.1007 0.0284 -0.8679 -1.0941 0.1217
10 B :dxx 0.0115 -0.1299 -0.1955 -0.4373 -0.0357 0.1179 0.3344
11 B :dyy 0.0115 0.1299 -0.1955 -0.4373 -0.0357 0.1179 0.3344
12 B :dzz 0.0430 -0.0000 -0.2893 -0.3808 0.1282 -0.1434 0.2602
13 B :dxx -0.1448 0.7415 1.6912 3.4166 0.2615 -0.8761 -2.7144
14 B :dyy -0.1448 -0.7415 1.6912 3.4166 0.2615 -0.8761 -2.7144
15 B :dzz -0.2769 0.0000 2.2293 3.0833 -0.7814 0.6813 -2.3283
16 B :dxx -0.3855 -0.6611 1.6946 2.6515 -0.1408 0.3660 -1.1051
17 B :dyy -0.3855 0.6611 1.6946 2.6515 -0.1408 0.3660 -1.1051
18 B :dzz -0.1784 0.0000 0.0899 3.7571 0.7401 0.0306 0.7005
19 B :fxxz 0.0207 -0.0001 -0.0006 0.0012 -0.0557 -0.0169 -0.0144
20 B :fyyz 0.0207 0.0001 -0.0006 0.0012 -0.0557 -0.0169 -0.0144
21 B :fzzz 0.0244 -0.0000 0.0126 -0.0106 -0.0582 -0.0271 -0.0312
22 B :fxxz 0.4304 -0.0030 0.2519 -0.1674 -1.2488 -0.5428 -0.5875
23 B :fyyz 0.4304 0.0030 0.2519 -0.1674 -1.2488 -0.5428 -0.5875
24 B :fzzz 0.4496 0.0000 0.0874 -0.0604 -1.2976 -0.3588 -0.4031
25 B :g500 0.0028 -0.0622 -0.0594 -0.1457 -0.0199 0.0515 0.1114
26 B :g500 0.0056 -0.0000 -0.1188 -0.2915 -0.0398 0.1031 0.2228
27 B :g500 0.0173 -0.0619 -0.1634 -0.2629 0.0449 -0.0216 0.2000
28 B :g500 0.0028 0.0622 -0.0594 -0.1457 -0.0199 0.0515 0.1114
29 B :g500 0.0173 0.0619 -0.1634 -0.2629 0.0449 -0.0216 0.2000
30 B :g500 0.0166 -0.0000 -0.1157 -0.1116 0.0560 -0.0591 0.0942
31 F :s -0.0108 -0.0000 0.0082 -0.0134 -0.0171 0.0463 -0.1288
32 F :s 0.0699 -0.0000 0.2211 -0.1898 -0.0879 0.0523 -0.1541
33 F :s 0.1045 0.0000 -0.1057 0.1509 0.2211 -0.4712 1.6522
34 F :s -0.0001 -0.0000 -0.5449 0.5212 0.2377 0.3232 2.1898
35 F :s -0.3171 0.0000 3.4894 -3.3293 -2.3335 0.1876 -14.9121
36 F :pz -0.4051 0.0000 -0.0529 0.0127 0.0349 -0.4176 -0.0620
37 F :pz -0.0915 -0.0000 -0.0400 0.0847 -0.0221 0.4558 0.2125
38 F :pz 0.3997 0.0000 0.3616 -0.4453 0.1488 -2.2065 -0.9993
39 F :pz -0.4247 -0.0000 -1.5311 1.1502 -0.1163 2.5240 3.6354
40 F :dxx 0.0044 -0.0005 -0.0011 0.0036 0.0082 -0.0181 0.0479
41 F :dyy 0.0044 0.0005 -0.0011 0.0036 0.0082 -0.0181 0.0479
42 F :dzz 0.0038 0.0000 -0.0045 0.0054 0.0021 -0.0144 0.0533
43 F :dxx 0.0089 -0.0011 -0.0092 0.0147 0.0146 -0.0289 0.1217
44 F :dyy 0.0089 0.0011 -0.0092 0.0147 0.0146 -0.0289 0.1217
45 F :dzz 0.0032 -0.0000 -0.0072 0.0032 0.0210 -0.0410 0.1191
46 F :dxx 0.0774 -0.0025 -0.2018 0.2256 0.1789 -0.2210 1.5761
47 F :dyy 0.0774 0.0025 -0.2018 0.2256 0.1789 -0.2210 1.5761
48 F :dzz 0.0533 -0.0000 -0.0897 0.1344 0.2444 -0.3937 1.4311
49 F :fxxz -0.0017 -0.0000 -0.0049 0.0038 -0.0026 0.0127 0.0043
50 F :fyyz -0.0017 0.0000 -0.0049 0.0038 -0.0026 0.0127 0.0043
51 F :fzzz -0.0014 -0.0000 -0.0030 0.0024 -0.0033 0.0114 0.0024
52 F :fxxz -0.0397 0.0010 -0.0317 0.0419 -0.0315 0.2264 0.0841
53 F :fyyz -0.0397 -0.0010 -0.0317 0.0419 -0.0315 0.2264 0.0841
54 F :fzzz -0.0412 -0.0000 -0.0452 0.0497 -0.0209 0.2347 0.1011
55 F :g500 0.0012 -0.0001 0.0001 0.0008 0.0034 -0.0071 0.0159
56 F :g500 0.0023 -0.0000 0.0003 0.0016 0.0069 -0.0142 0.0318
57 F :g500 0.0027 -0.0003 -0.0040 0.0039 0.0042 -0.0098 0.0369
58 F :g500 0.0012 0.0001 0.0001 0.0008 0.0034 -0.0071 0.0159
59 F :g500 0.0027 0.0003 -0.0040 0.0039 0.0042 -0.0098 0.0369
60 F :g500 0.0017 0.0000 -0.0028 0.0032 -0.0007 -0.0025 0.0200
Orbital 15
10 B :dxx 0.3510
11 B :dyy -0.3510
13 B :dxx -2.4571
14 B :dyy 2.4571
16 B :dxx 0.5837
17 B :dyy -0.5837
22 B :fxxz -0.0501
23 B :fyyz 0.0501
25 B :g500 0.1858
27 B :g500 0.1867
28 B :g500 -0.1858
29 B :g500 -0.1867
46 F :dxx -0.0230
47 F :dyy 0.0230
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :px -0.1137 -0.7304 0.5647 0.1391 1.3728 -0.0418 -0.0644
2 B :px -0.0034 -0.1297 -0.9139 0.0829 2.4991 0.0443 0.0082
3 B :px 0.0374 0.6957 4.4660 -0.4112 -11.0433 -0.2831 0.0149
4 B :px 0.0025 -0.5661 -1.9315 0.1494 1.1097 -0.4083 -0.0881
5 B :dxz -0.0044 0.0099 0.0012 0.2867 -0.0263 0.0388 -0.6760
6 B :dxz -0.0118 -0.0582 0.0089 -1.6490 0.1877 -0.3320 4.7567
7 B :dxz -0.0212 0.0409 -0.0184 1.5165 -0.2121 -0.6850 -1.3175
8 B :fxxx -0.0002 -0.0050 -0.0230 0.0028 0.0556 -0.0018 0.0003
9 B :fxyy -0.0002 -0.0050 -0.0230 0.0028 0.0556 -0.0018 0.0003
10 B :fxzz -0.0024 -0.0036 -0.0231 0.0025 0.0527 0.0091 -0.0057
11 B :fxxx -0.0022 -0.0724 -0.4342 0.0458 1.1491 0.0235 -0.0253
12 B :fxyy -0.0022 -0.0724 -0.4342 0.0458 1.1491 0.0235 -0.0253
13 B :fxzz -0.0104 -0.0676 -0.4397 0.0451 1.1613 -0.0533 0.0672
14 B :g500 0.0001 0.0049 -0.0002 0.1374 -0.0145 0.0257 -0.3562
15 B :g500 0.0001 0.0049 -0.0002 0.1374 -0.0145 0.0257 -0.3562
16 B :g500 -0.0015 0.0053 -0.0002 0.1367 -0.0137 0.0263 -0.3588
17 F :px -0.9403 0.2096 -0.0308 -0.2403 0.0245 -0.4172 -0.2642
18 F :px 0.0076 0.0276 0.0281 0.0199 0.0383 0.8577 0.1632
19 F :px 0.0029 -0.1345 -0.1331 -0.1249 -0.1673 -3.9527 -0.7098
20 F :px -0.0385 0.1133 0.0464 -0.2581 0.2498 2.4176 0.6299
22 F :dxz 0.0026 0.0012 -0.0022 -0.0022 0.0007 0.0036 -0.0125
23 F :dxz 0.0134 0.0039 -0.0109 -0.0047 0.0015 -0.0052 -0.0613
24 F :fxxx -0.0006 0.0008 0.0008 0.0013 0.0004 0.0184 0.0012
25 F :fxyy -0.0006 0.0008 0.0008 0.0013 0.0004 0.0184 0.0012
26 F :fxzz -0.0007 0.0007 0.0006 0.0005 0.0012 0.0170 0.0038
27 F :fxxx -0.0005 0.0144 0.0136 0.0136 0.0170 0.4055 0.0683
28 F :fxyy -0.0005 0.0144 0.0136 0.0136 0.0170 0.4055 0.0683
29 F :fxzz -0.0028 0.0143 0.0160 0.0183 0.0150 0.4100 0.0577
Orbital 8 9 10 11
1 B :px -0.0000 -0.0929 -1.1331 -0.0541
2 B :px 0.0000 -0.1366 2.1149 0.0761
3 B :px 0.0000 0.5748 -10.0315 -0.1470
4 B :px 0.0000 0.1085 1.2533 0.2010
5 B :dxz -0.0000 0.1675 -0.0107 -0.3213
6 B :dxz 0.0000 -1.1790 0.0128 1.8431
7 B :dxz -0.0000 0.6880 -0.0880 0.3545
8 B :fxxx -0.0258 0.0170 0.0726 0.0136
9 B :fxyy 0.0774 0.0170 0.0726 0.0136
10 B :fxzz 0.0000 -0.0796 0.0819 -0.0612
11 B :fxxx 0.2173 -0.2227 1.4864 -0.0137
12 B :fxyy -0.6520 -0.2227 1.4864 -0.0137
13 B :fxzz -0.0000 0.7144 1.4089 0.5947
14 B :g500 0.0009 0.0862 -0.0004 -0.1386
15 B :g500 -0.0026 0.0862 -0.0004 -0.1386
16 B :g500 0.0000 0.0936 -0.0002 -0.1754
17 F :px -0.0000 -0.1106 -0.0434 -0.3929
18 F :px 0.0000 0.0598 0.0204 -1.0176
19 F :px -0.0000 -0.2385 -0.0941 4.4366
20 F :px 0.0000 -0.5982 0.1764 -1.4394
21 F :dxz -0.0000 -0.0104 -0.0019 0.0010
22 F :dxz -0.0000 -0.0066 -0.0063 0.1301
23 F :dxz 0.0000 -0.0515 -0.0404 1.2661
24 F :fxxx -0.0001 -0.0006 -0.0000 -0.0204
25 F :fxyy 0.0003 -0.0006 -0.0000 -0.0204
26 F :fxzz -0.0000 0.0059 0.0011 -0.0198
27 F :fxxx 0.0010 0.0318 0.0090 -0.4780
28 F :fxyy -0.0029 0.0318 0.0090 -0.4780
29 F :fxzz 0.0000 -0.0018 0.0045 -0.4820
30 F :g500 -0.0000 -0.0024 0.0005 -0.0251
31 F :g500 0.0001 -0.0024 0.0005 -0.0251
32 F :g500 -0.0000 -0.0010 0.0005 -0.0243
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :py -0.1137 -0.7304 0.5647 0.1391 1.3728 -0.0418 -0.0644
2 B :py -0.0034 -0.1297 -0.9139 0.0829 2.4991 0.0443 0.0082
3 B :py 0.0374 0.6957 4.4660 -0.4112 -11.0433 -0.2831 0.0149
4 B :py 0.0025 -0.5661 -1.9315 0.1494 1.1097 -0.4083 -0.0881
5 B :dyz -0.0044 0.0099 0.0012 0.2867 -0.0263 0.0388 -0.6760
6 B :dyz -0.0118 -0.0582 0.0089 -1.6490 0.1877 -0.3320 4.7567
7 B :dyz -0.0212 0.0409 -0.0184 1.5165 -0.2121 -0.6850 -1.3175
8 B :fxxy -0.0002 -0.0050 -0.0230 0.0028 0.0556 -0.0018 0.0003
9 B :fyyy -0.0002 -0.0050 -0.0230 0.0028 0.0556 -0.0018 0.0003
10 B :fyzz -0.0024 -0.0036 -0.0231 0.0025 0.0527 0.0091 -0.0057
11 B :fxxy -0.0022 -0.0724 -0.4342 0.0458 1.1491 0.0235 -0.0253
12 B :fyyy -0.0022 -0.0724 -0.4342 0.0458 1.1491 0.0235 -0.0253
13 B :fyzz -0.0104 -0.0676 -0.4397 0.0451 1.1613 -0.0533 0.0672
14 B :g500 0.0001 0.0049 -0.0002 0.1374 -0.0145 0.0257 -0.3562
15 B :g500 0.0001 0.0049 -0.0002 0.1374 -0.0145 0.0257 -0.3562
16 B :g500 -0.0015 0.0053 -0.0002 0.1367 -0.0137 0.0263 -0.3588
17 F :py -0.9403 0.2096 -0.0308 -0.2403 0.0245 -0.4172 -0.2642
18 F :py 0.0076 0.0276 0.0281 0.0199 0.0383 0.8577 0.1632
19 F :py 0.0029 -0.1345 -0.1331 -0.1249 -0.1673 -3.9527 -0.7098
20 F :py -0.0385 0.1133 0.0464 -0.2581 0.2498 2.4176 0.6299
22 F :dyz 0.0026 0.0012 -0.0022 -0.0022 0.0007 0.0036 -0.0125
23 F :dyz 0.0134 0.0039 -0.0109 -0.0047 0.0015 -0.0052 -0.0613
24 F :fxxy -0.0006 0.0008 0.0008 0.0013 0.0004 0.0184 0.0012
25 F :fyyy -0.0006 0.0008 0.0008 0.0013 0.0004 0.0184 0.0012
26 F :fyzz -0.0007 0.0007 0.0006 0.0005 0.0012 0.0170 0.0038
27 F :fxxy -0.0005 0.0144 0.0136 0.0136 0.0170 0.4055 0.0683
28 F :fyyy -0.0005 0.0144 0.0136 0.0136 0.0170 0.4055 0.0683
29 F :fyzz -0.0028 0.0143 0.0160 0.0183 0.0150 0.4100 0.0577
Orbital 8 9 10 11
1 B :py -0.0000 -0.0929 -1.1331 -0.0541
2 B :py 0.0000 -0.1366 2.1149 0.0761
3 B :py 0.0000 0.5748 -10.0315 -0.1470
4 B :py 0.0000 0.1085 1.2533 0.2010
5 B :dyz -0.0000 0.1675 -0.0107 -0.3213
6 B :dyz 0.0000 -1.1790 0.0128 1.8431
7 B :dyz -0.0000 0.6880 -0.0880 0.3545
8 B :fxxy 0.0774 0.0170 0.0726 0.0136
9 B :fyyy -0.0258 0.0170 0.0726 0.0136
10 B :fyzz 0.0000 -0.0796 0.0819 -0.0612
11 B :fxxy -0.6520 -0.2227 1.4864 -0.0137
12 B :fyyy 0.2173 -0.2227 1.4864 -0.0137
13 B :fyzz -0.0000 0.7144 1.4089 0.5947
14 B :g500 -0.0026 0.0862 -0.0004 -0.1386
15 B :g500 0.0009 0.0862 -0.0004 -0.1386
16 B :g500 0.0000 0.0936 -0.0002 -0.1754
17 F :py -0.0000 -0.1106 -0.0434 -0.3929
18 F :py 0.0000 0.0598 0.0204 -1.0176
19 F :py -0.0000 -0.2385 -0.0941 4.4366
20 F :py 0.0000 -0.5982 0.1764 -1.4394
21 F :dyz -0.0000 -0.0104 -0.0019 0.0010
22 F :dyz -0.0000 -0.0066 -0.0063 0.1301
23 F :dyz 0.0000 -0.0515 -0.0404 1.2661
24 F :fxxy 0.0003 -0.0006 -0.0000 -0.0204
25 F :fyyy -0.0001 -0.0006 -0.0000 -0.0204
26 F :fyzz -0.0000 0.0059 0.0011 -0.0198
27 F :fxxy -0.0029 0.0318 0.0090 -0.4780
28 F :fyyy 0.0010 0.0318 0.0090 -0.4780
29 F :fyzz 0.0000 -0.0018 0.0045 -0.4820
30 F :g500 0.0001 -0.0024 0.0005 -0.0251
31 F :g500 -0.0000 -0.0024 0.0005 -0.0251
32 F :g500 0.0000 -0.0010 0.0005 -0.0243
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :dxy 0.2597 -0.7021 0.0792 -0.0164 1.6135 0.0000 0.0024
2 B :dxy -1.4830 4.9142 -0.5633 0.0282 -7.0214 0.0000 -0.0354
3 B :dxy 1.3223 -1.1673 0.0934 -0.1397 0.8544 0.0000 0.0306
4 B :fxyz 0.0001 -0.0080 -0.1169 0.0419 0.0144 -0.0000 0.1259
5 B :fxyz 0.0059 0.1002 0.9797 -0.4895 -0.0247 0.0000 -0.0336
6 B :g500 0.1245 -0.3715 0.0420 -0.0124 0.7292 -0.2887 -0.0998
7 B :g500 0.1245 -0.3715 0.0420 -0.0124 0.7292 0.2887 -0.0998
8 B :g500 0.1238 -0.3734 0.0495 0.0352 0.7321 -0.0000 0.6177
10 F :dxy 0.0021 0.0040 0.0151 0.0979 0.0034 0.0000 -0.0236
11 F :dxy 0.0049 0.0459 0.2172 1.0628 0.0512 -0.0000 -0.2039
12 F :fxyz 0.0001 -0.0007 -0.0025 -0.0001 0.0008 -0.0000 0.0261
13 F :fxyz -0.0021 0.0002 0.0054 0.0014 -0.0033 -0.0000 -0.2363
14 F :g500 0.0003 -0.0009 -0.0037 -0.0230 -0.0014 -0.0002 0.0013
15 F :g500 0.0003 -0.0009 -0.0037 -0.0230 -0.0014 0.0002 0.0013
16 F :g500 0.0005 -0.0011 -0.0046 -0.0224 -0.0002 -0.0000 0.0075
Orbital 8 9 10
1 B :dxy 0.0061 -0.0653 0.3443
2 B :dxy -0.0829 0.8994 5.4785
3 B :dxy 0.0211 -0.0948 -0.5037
4 B :fxyz -1.1958 -0.0015 -0.0129
5 B :fxyz 0.5906 0.1452 0.0016
6 B :g500 -0.0023 -0.1350 -0.6923
7 B :g500 -0.0023 -0.1350 -0.6923
8 B :g500 0.0862 0.1462 -0.7077
9 F :dxy -0.0014 -0.0398 0.0055
10 F :dxy -0.0249 -0.0252 0.0017
11 F :dxy -0.0958 0.0281 -0.0232
12 F :fxyz -0.0012 -0.0858 0.0057
13 F :fxyz -0.0018 1.0158 -0.0708
14 F :g500 0.0002 -0.0270 0.0041
15 F :g500 0.0002 -0.0270 0.0041
16 F :g500 -0.0040 -0.0242 0.0006
Total CPU time used in SIRIUS : 2.62 seconds
Total wall time used in SIRIUS : 0.96 seconds
Date and time (Linux) : Wed Jan 22 09:56:30 2020
Host name : nazare070.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 337
Number of t2 amplitudes : 118408
Total number of amplitudes in ccsd : 118745
Iter. 1: Coupled cluster MP2 energy : -124.5123135985456742
Iter. 1: Coupled cluster CC2 energy : -124.5117467368796440
Iter. 2: Coupled cluster CC2 energy : -124.5187420101271840
Iter. 3: Coupled cluster CC2 energy : -124.5224308963782249
Iter. 4: Coupled cluster CC2 energy : -124.5231702298191436
Iter. 5: Coupled cluster CC2 energy : -124.5233198112777018
Iter. 6: Coupled cluster CC2 energy : -124.5234173982194648
Iter. 7: Coupled cluster CC2 energy : -124.5234445474981015
Iter. 8: Coupled cluster CC2 energy : -124.5234381173835914
Iter. 9: Coupled cluster CC2 energy : -124.5234373291834942
Iter. 10: Coupled cluster CC2 energy : -124.5234366489513889
Iter. 11: Coupled cluster CC2 energy : -124.5234363887553997
Iter. 12: Coupled cluster CC2 energy : -124.5234360414821140
Iter. 13: Coupled cluster CC2 energy : -124.5234358837560791
Iter. 14: Coupled cluster CC2 energy : -124.5234357740058755
Iter. 15: Coupled cluster CC2 energy : -124.5234357368258458
Iter. 16: Coupled cluster CC2 energy : -124.5234357293848859
CC2 energy converged to within 0.10D-07 is -124.523435729385
Final 2-norm of the CC vector function: 1.26297583D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0797962447
Total MP2 energy: -124.5123135985
Total CC2 energy: -124.5234357294
+--------------------------------------------+
! 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 0.2426676061 6.6033214660
2 0.2459354852 6.6922449791
3 0.3412486783 9.2858488959
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.280768123244144
@@ 1 2 -124.277500244166234
@@ 1 3 -124.182187051100641
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6554 %
Double Excitation Contribution : 9.3446 %
||T1||/||T2|| : 3.1147
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 | | 0.641713 |
| 2 2 | 2 1 | 277 | | -0.192587 |
| 3 3 | 1 1 | 307 | | -0.641635 |
| 3 3 | 2 1 | 308 | | 0.192560 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 4 | 276 168 | 38118 | -0.062953 |
| 2 1 2 1 | 1 3 1 5 | 276 223 | 38173 | 0.062942 |
| 3 1 3 1 | 1 3 1 4 | 307 168 | 47139 | 0.062948 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | 47194 | -0.062934 |
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.097355 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.097343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.190426
Printed all double excitations greater than 0.061138
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.4702 %
Double Excitation Contribution : 11.5298 %
||T1||/||T2|| : 2.7700
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 | | 0.615960 |
| 3 3 | 1 1 | 307 | | 0.616003 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.094871 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.160114 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.094878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8958
Printed all single excitations greater than 0.188117
Printed all double excitations greater than 0.067911
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1421 %
Double Excitation Contribution : 4.8579 %
||T1||/||T2|| : 4.4255
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 | | 0.606477 |
| 1 1 | 2 5 | 222 | | 0.657346 |
| 1 1 | 3 5 | 223 | | -0.270581 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.044183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9355
Printed all single excitations greater than 0.195082
Printed all double excitations greater than 0.044081
--------------------------
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 0.2351041171 6.3975084598
2 0.2406887899 6.5494751374
3 0.2547709416 6.9326699772
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.288331612281695
@@ 1 2 -124.282746939472005
@@ 1 3 -124.268664787793924
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5184 %
Double Excitation Contribution (+/-): 1.7709 % / 1.7107 %
||T1||/||T2|| : 5.2652
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 | | 0.659904 |
| 3 3 | 1 1 | 307 | | 0.659892 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.075393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9363
Printed all single excitations greater than 0.196488
Printed all double excitations greater than 0.037318
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2791 %
Double Excitation Contribution (+/-): 1.1302 % / 2.5907 %
||T1||/||T2|| : 5.0868
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 | | 0.661147 |
| 3 3 | 1 1 | 307 | | -0.661132 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | -0.084054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9388
Printed all single excitations greater than 0.196244
Printed all double excitations greater than 0.038579
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1818 %
Double Excitation Contribution (+/-): 0.2476 % / 0.5706 %
||T1||/||T2|| : 11.0100
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 | | 0.299197 |
| 1 1 | 2 5 | 222 | | 0.749312 |
| 1 1 | 3 5 | 223 | | -0.563062 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 9 4 3 | 167 119 | (-) 13980 | 0.003888 |
| 1 1 1 1 | 2 1 4 4 | 167 166 | (-) 14027 | 0.005866 |
| 1 1 1 1 | 2 1 5 4 | 222 166 | (-) 24697 | 0.006720 |
| 1 1 1 1 | 3 1 5 4 | 223 166 | (+) 24919 | -0.005886 |
| 1 1 1 1 | 3 1 5 4 | 223 166 | (-) 24919 | -0.004797 |
| 1 1 1 1 | 3 2 4 4 | 168 167 | (-) 14195 | 0.011804 |
| 1 1 1 1 | 8 2 4 4 | 173 167 | (-) 15045 | 0.009202 |
| 1 1 1 1 | 2 2 5 4 | 222 167 | (-) 24698 | 0.009637 |
| 1 1 1 1 | 3 2 5 4 | 223 167 | (+) 24920 | -0.008934 |
| 1 1 1 1 | 3 2 5 4 | 223 167 | (-) 24920 | -0.014323 |
| 1 1 1 1 | 6 2 5 4 | 226 167 | (-) 25592 | 0.004138 |
| 1 1 1 1 | 8 2 5 4 | 228 167 | (+) 26045 | -0.004313 |
| 1 1 1 1 | 8 2 5 4 | 228 167 | (-) 26045 | -0.005755 |
| 1 1 1 1 | 15 2 5 4 | 235 167 | (-) 27662 | 0.004007 |
| 1 1 1 1 | 8 3 4 4 | 173 168 | (-) 15046 | -0.005111 |
| 1 1 1 1 | 2 3 5 4 | 222 168 | (-) 24699 | -0.004633 |
| 1 1 1 1 | 3 3 5 4 | 223 168 | (-) 24921 | 0.005543 |
| 1 1 1 1 | 6 3 5 4 | 226 168 | (-) 25593 | -0.003912 |
| 1 1 1 1 | 8 3 5 4 | 228 168 | (+) 26046 | 0.004199 |
| 1 1 1 1 | 15 3 5 4 | 235 168 | (-) 27663 | -0.005550 |
| 1 1 1 1 | 22 3 5 4 | 242 168 | (-) 29329 | -0.004713 |
| 1 1 1 1 | 3 5 5 4 | 223 170 | (-) 24923 | -0.003698 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.011959 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | 0.004387 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.005711 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | 0.006389 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.005638 |
| 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | -0.007449 |
| 1 1 1 1 | 11 2 5 5 | 231 222 | (-) 26787 | 0.005786 |
| 1 1 1 1 | 13 2 5 5 | 233 222 | (-) 27250 | 0.003805 |
| 1 1 1 1 | 15 2 5 5 | 235 222 | (-) 27717 | -0.003903 |
| 1 1 1 1 | 5 3 5 5 | 225 223 | (-) 25423 | -0.005819 |
| 1 1 1 1 | 13 3 5 5 | 233 223 | (-) 27251 | -0.007520 |
| 2 1 2 1 | 1 1 1 4 | 276 166 | (+) 38116 | 0.007274 |
| 2 1 2 1 | 1 1 1 4 | 276 166 | (-) 38116 | 0.006308 |
| 2 1 2 1 | 1 2 1 4 | 276 167 | (+) 38117 | 0.015798 |
| 2 1 2 1 | 1 2 1 4 | 276 167 | (-) 38117 | 0.017072 |
| 2 1 2 1 | 2 2 1 4 | 277 167 | (+) 38393 | -0.003951 |
| 2 1 2 1 | 2 2 1 4 | 277 167 | (-) 38393 | -0.004664 |
| 2 1 2 1 | 3 2 1 4 | 278 167 | (+) 38670 | -0.007217 |
| 2 1 2 1 | 3 2 1 4 | 278 167 | (-) 38670 | -0.008166 |
| 2 1 2 1 | 5 2 1 4 | 280 167 | (+) 39227 | -0.007514 |
| 2 1 2 1 | 5 2 1 4 | 280 167 | (-) 39227 | -0.008191 |
| 2 1 2 1 | 6 2 1 4 | 281 167 | (+) 39507 | -0.003721 |
| 2 1 2 1 | 6 2 1 4 | 281 167 | (-) 39507 | -0.003957 |
| 2 1 2 1 | 11 2 1 4 | 286 167 | (+) 40922 | -0.003661 |
| 2 1 2 1 | 11 2 1 4 | 286 167 | (-) 40922 | -0.003984 |
| 2 1 2 1 | 1 3 1 4 | 276 168 | (+) 38118 | -0.011156 |
| 2 1 2 1 | 1 3 1 4 | 276 168 | (-) 38118 | -0.008994 |
| 2 1 2 1 | 3 3 1 4 | 278 168 | (+) 38671 | 0.004455 |
| 2 1 2 1 | 3 3 1 4 | 278 168 | (-) 38671 | 0.005117 |
| 2 1 2 1 | 5 3 1 4 | 280 168 | (+) 39228 | 0.004536 |
| 2 1 2 1 | 5 3 1 4 | 280 168 | (-) 39228 | 0.004858 |
| 2 1 2 1 | 2 2 1 5 | 277 222 | (-) 38448 | -0.003669 |
| 2 1 2 1 | 1 3 1 5 | 276 223 | (-) 38173 | -0.004331 |
| 2 1 2 1 | 5 3 1 5 | 280 223 | (-) 39283 | 0.004345 |
| 2 1 2 1 | 1 5 1 5 | 276 225 | (-) 38175 | -0.003638 |
| 2 1 2 1 | 5 8 1 5 | 280 228 | (-) 39288 | 0.004108 |
| 2 1 2 1 | 1 15 1 5 | 276 235 | (-) 38185 | 0.004257 |
| 3 1 3 1 | 1 1 1 4 | 307 166 | (+) 47137 | 0.007274 |
| 3 1 3 1 | 1 1 1 4 | 307 166 | (-) 47137 | 0.006308 |
| 3 1 3 1 | 1 2 1 4 | 307 167 | (+) 47138 | 0.015798 |
| 3 1 3 1 | 1 2 1 4 | 307 167 | (-) 47138 | 0.017072 |
| 3 1 3 1 | 2 2 1 4 | 308 167 | (+) 47445 | -0.003951 |
| 3 1 3 1 | 2 2 1 4 | 308 167 | (-) 47445 | -0.004664 |
| 3 1 3 1 | 3 2 1 4 | 309 167 | (+) 47753 | -0.007217 |
| 3 1 3 1 | 3 2 1 4 | 309 167 | (-) 47753 | -0.008166 |
| 3 1 3 1 | 5 2 1 4 | 311 167 | (+) 48372 | -0.007514 |
| 3 1 3 1 | 5 2 1 4 | 311 167 | (-) 48372 | -0.008191 |
| 3 1 3 1 | 6 2 1 4 | 312 167 | (+) 48683 | -0.003721 |
| 3 1 3 1 | 6 2 1 4 | 312 167 | (-) 48683 | -0.003957 |
| 3 1 3 1 | 11 2 1 4 | 317 167 | (+) 50253 | 0.003661 |
| 3 1 3 1 | 11 2 1 4 | 317 167 | (-) 50253 | 0.003984 |
| 3 1 3 1 | 1 3 1 4 | 307 168 | (+) 47139 | -0.011157 |
| 3 1 3 1 | 1 3 1 4 | 307 168 | (-) 47139 | -0.008994 |
| 3 1 3 1 | 3 3 1 4 | 309 168 | (+) 47754 | 0.004456 |
| 3 1 3 1 | 3 3 1 4 | 309 168 | (-) 47754 | 0.005117 |
| 3 1 3 1 | 5 3 1 4 | 311 168 | (+) 48373 | 0.004536 |
| 3 1 3 1 | 5 3 1 4 | 311 168 | (-) 48373 | 0.004858 |
| 3 1 3 1 | 2 2 1 5 | 308 222 | (-) 47500 | -0.003669 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | (-) 47194 | -0.004331 |
| 3 1 3 1 | 5 3 1 5 | 311 223 | (-) 48428 | 0.004345 |
| 3 1 3 1 | 1 5 1 5 | 307 225 | (-) 47196 | -0.003638 |
| 3 1 3 1 | 5 8 1 5 | 311 228 | (-) 48433 | 0.004108 |
| 3 1 3 1 | 1 15 1 5 | 307 235 | (-) 47206 | 0.004257 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.004998 |
| 2 2 1 1 | 1 1 5 4 | 125 94 | (-) 64797 | -0.006290 |
| 2 2 1 1 | 3 1 5 4 | 127 94 | (-) 65048 | 0.005596 |
| 2 2 1 1 | 6 1 5 4 | 130 94 | (-) 65432 | 0.003916 |
| 2 2 1 1 | 1 2 5 4 | 125 95 | (-) 64798 | 0.004433 |
| 2 2 1 1 | 1 6 5 4 | 125 99 | (-) 64802 | 0.003730 |
| 2 2 1 1 | 3 1 5 5 | 127 125 | (-) 65079 | 0.008138 |
| 2 2 1 1 | 6 1 5 5 | 130 125 | (-) 65463 | 0.005138 |
| 1 2 2 1 | 2 1 1 5 | 157 125 | (-) 69324 | -0.004984 |
| 3 3 1 1 | 1 1 5 4 | 125 94 | (-) 90448 | -0.006290 |
| 3 3 1 1 | 3 1 5 4 | 127 94 | (-) 90699 | 0.005596 |
| 3 3 1 1 | 6 1 5 4 | 130 94 | (-) 91083 | 0.003916 |
| 3 3 1 1 | 1 2 5 4 | 125 95 | (-) 90449 | 0.004433 |
| 3 3 1 1 | 1 6 5 4 | 125 99 | (-) 90453 | 0.003730 |
| 3 3 1 1 | 3 1 5 5 | 127 125 | (-) 90730 | 0.008138 |
| 3 3 1 1 | 6 1 5 5 | 130 125 | (-) 91114 | 0.005138 |
| 1 3 3 1 | 2 1 1 5 | 173 125 | (-) 97607 | -0.004984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.199180
Printed all double excitations greater than 0.003618
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no.126
Start vector guessed from diagonal
... selected element no. 94
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2044415233 5.5631368402
2 0.3571731990 9.7191771482
3 0.3822431131 10.4013642117
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.318994206039946
@@ 2 2 -124.166262530357201
@@ 2 3 -124.141192616303712
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8917 %
Double Excitation Contribution : 5.1083 %
||T1||/||T2|| : 4.3100
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 | | -0.214700 |
| 2 1 | 1 5 | 125 | | 0.899434 |
| 2 1 | 2 5 | 126 | | -0.267103 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 30 4 3 | 95 140 | 31509 | 0.052912 |
| 2 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.063063 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.059138 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.067484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.194825
Printed all double excitations greater than 0.045203
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5379 %
Double Excitation Contribution : 8.4621 %
||T1||/||T2|| : 3.2890
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 | | -0.276754 |
| 1 2 | 2 1 | 157 | | -0.794062 |
| 1 2 | 3 1 | 158 | | 0.358269 |
| 2 1 | 1 4 | 94 | | -0.230945 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 14 3 5 | 82 234 | 52740 | 0.062105 |
| 2 1 1 1 | 13 14 5 5 | 137 234 | 52795 | -0.073225 |
| 1 1 2 1 | 35 14 1 5 | 190 234 | 52848 | 0.106605 |
| 4 1 3 1 | 11 14 1 5 | 221 234 | 52879 | 0.088634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.191351
Printed all double excitations greater than 0.058179
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1206 %
Double Excitation Contribution : 7.8794 %
||T1||/||T2|| : 3.4192
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 157 | | -0.244547 |
| 2 1 | 1 4 | 94 | | 0.837158 |
| 2 1 | 2 4 | 95 | | -0.240023 |
| 2 1 | 1 5 | 125 | | 0.275996 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 26 30 5 3 | 150 140 | 31564 | 0.057388 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.062863 |
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.072474 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.061240 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | -0.069300 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.056393 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.067154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.191959
Printed all double excitations greater than 0.056141
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no.126
Start vector guessed from diagonal
... selected element no. 94
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1102188705 2.9992080329
2 0.3251162206 8.8468623924
3 0.3451491683 9.3919866290
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.413216858863720
@@ 2 2 -124.198319508758615
@@ 2 3 -124.178286561060972
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4716 %
Double Excitation Contribution (+/-): 0.1292 % / 0.3992 %
||T1||/||T2|| : 13.7208
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 | | 0.912148 |
| 2 1 | 2 5 | 126 | | -0.367896 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 30 4 3 | 95 140 | (-) 31509 | -0.015083 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.016553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.199471
Printed all double excitations greater than 0.014538
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1360 %
Double Excitation Contribution (+/-): 0.7902 % / 2.0739 %
||T1||/||T2|| : 5.8237
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 157 | | -0.205856 |
| 2 1 | 1 4 | 94 | | 0.873523 |
| 2 1 | 2 4 | 95 | | -0.302595 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | -0.037641 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | -0.039698 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.041406 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | 0.042130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9505
Printed all single excitations greater than 0.197115
Printed all double excitations greater than 0.033847
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2389 %
Double Excitation Contribution (+/-): 0.7460 % / 2.0151 %
||T1||/||T2|| : 5.9344
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 | | 0.293820 |
| 1 2 | 2 1 | 157 | | 0.797530 |
| 1 2 | 3 1 | 158 | | -0.395196 |
| 2 1 | 1 4 | 94 | | 0.231059 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 14 5 5 | 137 234 | (-) 52795 | -0.034639 |
| 1 1 2 1 | 35 14 1 5 | 190 234 | (-) 52848 | 0.049107 |
| 4 1 3 1 | 11 14 1 5 | 221 234 | (+) 52879 | -0.038323 |
| 4 1 3 1 | 11 14 1 5 | 221 234 | (-) 52879 | 0.043603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.197220
Printed all double excitations greater than 0.033233
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no.126
Start vector guessed from diagonal
... selected element no. 94
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2044415233 5.5631368402
2 0.3571731990 9.7191771482
3 0.3822431131 10.4013642117
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.318994206039960
@@ 3 2 -124.166262530357201
@@ 3 3 -124.141192616303726
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8917 %
Double Excitation Contribution : 5.1083 %
||T1||/||T2|| : 4.3100
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 | | -0.214700 |
| 3 1 | 1 5 | 125 | | 0.899434 |
| 3 1 | 2 5 | 126 | | -0.267103 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 30 4 3 | 95 140 | 31509 | 0.052912 |
| 3 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.063063 |
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.067484 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.059138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.194825
Printed all double excitations greater than 0.045203
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5379 %
Double Excitation Contribution : 8.4621 %
||T1||/||T2|| : 3.2890
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 | | -0.276754 |
| 1 3 | 2 1 | 173 | | -0.794062 |
| 1 3 | 3 1 | 174 | | 0.358269 |
| 3 1 | 1 4 | 94 | | -0.230945 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 38 2 5 | 50 258 | 58132 | 0.062105 |
| 3 1 1 1 | 12 38 4 5 | 105 258 | 58187 | -0.073225 |
| 4 1 2 1 | 3 38 1 5 | 158 258 | 58240 | 0.088634 |
| 1 1 3 1 | 18 38 1 5 | 189 258 | 58271 | 0.106605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.191351
Printed all double excitations greater than 0.058179
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1206 %
Double Excitation Contribution : 7.8794 %
||T1||/||T2|| : 3.4192
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 173 | | -0.244547 |
| 3 1 | 1 4 | 94 | | 0.837158 |
| 3 1 | 2 4 | 95 | | -0.240023 |
| 3 1 | 1 5 | 125 | | 0.275996 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 26 30 5 3 | 150 140 | 31564 | 0.057388 |
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.069300 |
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.061240 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.072474 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | -0.062863 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.056393 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.067154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.191959
Printed all double excitations greater than 0.056141
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no.126
Start vector guessed from diagonal
... selected element no. 94
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1102188705 2.9992080329
2 0.3251162206 8.8468623924
3 0.3451491683 9.3919866290
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.413216858863734
@@ 3 2 -124.198319508758630
@@ 3 3 -124.178286561060972
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4716 %
Double Excitation Contribution (+/-): 0.1292 % / 0.3992 %
||T1||/||T2|| : 13.7208
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 | | 0.912148 |
| 3 1 | 2 5 | 126 | | -0.367896 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 30 4 3 | 95 140 | (-) 31509 | -0.015083 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.016553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.199471
Printed all double excitations greater than 0.014538
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1360 %
Double Excitation Contribution (+/-): 0.7902 % / 2.0739 %
||T1||/||T2|| : 5.8237
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 173 | | -0.205856 |
| 3 1 | 1 4 | 94 | | 0.873523 |
| 3 1 | 2 4 | 95 | | -0.302595 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | -0.037641 |
| 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.042130 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | 0.041406 |
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | 0.039698 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9505
Printed all single excitations greater than 0.197115
Printed all double excitations greater than 0.033847
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2389 %
Double Excitation Contribution (+/-): 0.7460 % / 2.0151 %
||T1||/||T2|| : 5.9344
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 | | 0.293820 |
| 1 3 | 2 1 | 173 | | 0.797530 |
| 1 3 | 3 1 | 174 | | -0.395196 |
| 3 1 | 1 4 | 94 | | 0.231059 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 38 4 5 | 105 258 | (-) 58187 | -0.034639 |
| 4 1 2 1 | 3 38 1 5 | 158 258 | (-) 58240 | 0.043603 |
| 1 1 3 1 | 18 38 1 5 | 189 258 | (-) 58271 | 0.049107 |
| 3 1 2 2 | 29 23 1 1 | 109 178 | (+) 101405 | 0.038323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.197220
Printed all double excitations greater than 0.033233
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 99072
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 81
Start vector guessed from diagonal
... selected element no.112
Start vector guessed from diagonal
... selected element no.113
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2426674620 6.6033175432
2 0.2443508304 6.6491243288
3 0.4785914644 13.0231362161
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.280768267405662
@@ 4 2 -124.279084898958303
@@ 4 3 -124.044844265032822
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9087 %
Double Excitation Contribution : 11.0913 %
||T1||/||T2|| : 2.8313
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 | | 0.635425 |
| 2 3 | 2 1 | 113 | | -0.190700 |
| 3 2 | 1 1 | 81 | | 0.635499 |
| 3 2 | 2 1 | 82 | | -0.190723 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.092712 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.092703 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.100101 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.100111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.188583
Printed all double excitations greater than 0.066607
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5590 %
Double Excitation Contribution : 10.4410 %
||T1||/||T2|| : 2.9288
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 | | -0.637980 |
| 2 3 | 2 1 | 113 | | 0.190184 |
| 3 2 | 1 1 | 81 | | 0.638024 |
| 3 2 | 2 1 | 82 | | -0.190196 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.089245 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.089239 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.089239 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.089246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.189271
Printed all double excitations greater than 0.064625
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3789 %
Double Excitation Contribution : 10.6211 %
||T1||/||T2|| : 2.9009
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 | | 0.198107 |
| 2 3 | 2 1 | 113 | | 0.631820 |
| 3 2 | 1 1 | 81 | | 0.198140 |
| 3 2 | 2 1 | 82 | | 0.631928 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | -0.095831 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | -0.086259 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.086245 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.095815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.189081
Printed all double excitations greater than 0.065180
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 198002
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 81
Start vector guessed from diagonal
... selected element no.112
Start vector guessed from diagonal
... selected element no.113
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2406889689 6.5494800085
2 0.2440533680 6.6410299638
3 0.4792201979 13.0402449249
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.282746760458906
@@ 4 2 -124.279382361407500
@@ 4 3 -124.044215531534334
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2791 %
Double Excitation Contribution (+/-): 1.1302 % / 2.5908 %
||T1||/||T2|| : 5.0868
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 | | 0.661125 |
| 3 2 | 1 1 | 81 | | 0.661159 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.040101 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.040099 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.043958 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.043960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9388
Printed all single excitations greater than 0.196244
Printed all double excitations greater than 0.038579
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0289 %
Double Excitation Contribution (+/-): 1.1556 % / 2.8155 %
||T1||/||T2|| : 4.9175
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 | | -0.660886 |
| 3 2 | 1 1 | 81 | | 0.660938 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.042343 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.042340 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.050051 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.050054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9393
Printed all single excitations greater than 0.195989
Printed all double excitations greater than 0.039855
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8095 %
Double Excitation Contribution (+/-): 1.4084 % / 2.7820 %
||T1||/||T2|| : 4.7816
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 | | 0.199872 |
| 2 3 | 2 1 | 113 | | 0.655312 |
| 3 2 | 1 1 | 81 | | 0.200100 |
| 3 2 | 2 1 | 82 | | 0.656035 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.049463 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.044498 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.044446 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.049407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.195765
Printed all double excitations greater than 0.040941
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 : -124.5234357293848859
Iter. 1: Coupled cluster CCSD energy : -124.5073747533246120
Iter. 2: Coupled cluster CCSD energy : -124.5165216835889197
Iter. 3: Coupled cluster CCSD energy : -124.5231648678171723
Iter. 4: Coupled cluster CCSD energy : -124.5223603471124534
Iter. 5: Coupled cluster CCSD energy : -124.5224530705987149
Iter. 6: Coupled cluster CCSD energy : -124.5223371819571270
Iter. 7: Coupled cluster CCSD energy : -124.5222932725636582
Iter. 8: Coupled cluster CCSD energy : -124.5222869046800298
Iter. 9: Coupled cluster CCSD energy : -124.5222894374434190
Iter. 10: Coupled cluster CCSD energy : -124.5222871756538723
Iter. 11: Coupled cluster CCSD energy : -124.5222874851117609
Iter. 12: Coupled cluster CCSD energy : -124.5222873716885630
Iter. 13: Coupled cluster CCSD energy : -124.5222874123508348
Iter. 14: Coupled cluster CCSD energy : -124.5222872658493571
Iter. 15: Coupled cluster CCSD energy : -124.5222872495896667
Iter. 16: Coupled cluster CCSD energy : -124.5222872750468923
Iter. 17: Coupled cluster CCSD energy : -124.5222872751456862
CCSD energy converged to within 0.10D-07 is -124.522287275146
Final 2-norm of the CC vector function: 6.23607390D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0797962447
Total RSTAR energy: -124.5234357294
Total CCSD energy: -124.5222872751
+--------------------------------------------+
! 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 0.2765632819 7.5256697214
2 0.2951162712 8.0305222423
3 0.3550928986 9.6625692954
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.245723993274908
@@ 1 2 -124.227171003944306
@@ 1 3 -124.167194376496496
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0248 %
Double Excitation Contribution : 7.9752 %
||T1||/||T2|| : 3.3969
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 | | 0.647264 |
| 3 3 | 1 1 | 307 | | -0.647264 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 5 | 276 223 | 38173 | 0.065671 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | 47194 | -0.065671 |
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.056655 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.056655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9236
Printed all single excitations greater than 0.191859
Printed all double excitations greater than 0.056481
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7109 %
Double Excitation Contribution : 7.2891 %
||T1||/||T2|| : 3.5664
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 | | -0.192587 |
| 1 1 | 2 5 | 222 | | -0.333714 |
| 1 1 | 3 5 | 223 | | 0.236483 |
| 2 2 | 1 1 | 276 | | 0.565288 |
| 3 3 | 1 1 | 307 | | 0.565288 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.073852 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9214
Printed all single excitations greater than 0.192573
Printed all double excitations greater than 0.053997
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8181 %
Double Excitation Contribution : 8.1819 %
||T1||/||T2|| : 3.3499
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 | | 0.610248 |
| 1 1 | 2 5 | 222 | | 0.504275 |
| 1 1 | 3 5 | 223 | | -0.207089 |
| 2 2 | 1 1 | 276 | | 0.311098 |
| 3 3 | 1 1 | 307 | | 0.311098 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | 0.062801 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | -0.076473 |
| 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | 0.062801 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | -0.076473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9395
Printed all single excitations greater than 0.191644
Printed all double excitations greater than 0.057208
--------------------------
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 0.2583523667 7.0301255106
2 0.2637148615 7.1760464170
3 0.2721527650 7.4056534526
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.263934908489531
@@ 1 2 -124.258572413688682
@@ 1 3 -124.250134510131943
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9548 %
Double Excitation Contribution (+/-): 0.2061 % / 0.8391 %
||T1||/||T2|| : 9.7301
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 | | 0.304756 |
| 1 1 | 2 5 | 222 | | 0.731102 |
| 1 1 | 3 5 | 223 | | -0.569009 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 167 166 | (-) 14027 | 0.005009 |
| 1 1 1 1 | 2 1 5 4 | 222 166 | (-) 24697 | 0.007836 |
| 1 1 1 1 | 3 1 5 4 | 223 166 | (+) 24919 | -0.007586 |
| 1 1 1 1 | 3 1 5 4 | 223 166 | (-) 24919 | -0.005311 |
| 1 1 1 1 | 3 2 4 4 | 168 167 | (-) 14195 | 0.010783 |
| 1 1 1 1 | 8 2 4 4 | 173 167 | (-) 15045 | 0.008497 |
| 1 1 1 1 | 2 2 5 4 | 222 167 | (-) 24698 | 0.013263 |
| 1 1 1 1 | 3 2 5 4 | 223 167 | (+) 24920 | -0.007852 |
| 1 1 1 1 | 3 2 5 4 | 223 167 | (-) 24920 | -0.018408 |
| 1 1 1 1 | 6 2 5 4 | 226 167 | (-) 25592 | 0.005364 |
| 1 1 1 1 | 8 2 5 4 | 228 167 | (-) 26045 | -0.006372 |
| 1 1 1 1 | 8 3 4 4 | 173 168 | (-) 15046 | -0.005073 |
| 1 1 1 1 | 2 3 5 4 | 222 168 | (-) 24699 | -0.007689 |
| 1 1 1 1 | 3 3 5 4 | 223 168 | (-) 24921 | 0.007384 |
| 1 1 1 1 | 6 3 5 4 | 226 168 | (-) 25593 | -0.005414 |
| 1 1 1 1 | 8 3 5 4 | 228 168 | (+) 26046 | 0.004175 |
| 1 1 1 1 | 15 3 5 4 | 235 168 | (-) 27663 | -0.005618 |
| 1 1 1 1 | 22 3 5 4 | 242 168 | (-) 29329 | -0.004879 |
| 1 1 1 1 | 3 5 5 4 | 223 170 | (-) 24923 | -0.005160 |
| 1 1 1 1 | 3 7 5 4 | 223 172 | (-) 24925 | -0.004736 |
| 1 1 1 1 | 3 11 5 4 | 223 176 | (-) 24929 | -0.004245 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.013590 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | -0.004278 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | 0.005936 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.009471 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | 0.008663 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.006200 |
| 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | -0.009780 |
| 1 1 1 1 | 11 2 5 5 | 231 222 | (-) 26787 | 0.008345 |
| 1 1 1 1 | 13 2 5 5 | 233 222 | (-) 27250 | 0.006434 |
| 1 1 1 1 | 15 2 5 5 | 235 222 | (-) 27717 | -0.004942 |
| 1 1 1 1 | 5 3 5 5 | 225 223 | (-) 25423 | -0.008791 |
| 1 1 1 1 | 6 3 5 5 | 226 223 | (-) 25648 | 0.004979 |
| 1 1 1 1 | 11 3 5 5 | 231 223 | (-) 26788 | -0.004263 |
| 1 1 1 1 | 13 3 5 5 | 233 223 | (-) 27251 | -0.010599 |
| 2 1 2 1 | 1 1 1 4 | 276 166 | (+) 38116 | 0.006209 |
| 2 1 2 1 | 1 1 1 4 | 276 166 | (-) 38116 | 0.005378 |
| 2 1 2 1 | 1 2 1 4 | 276 167 | (+) 38117 | 0.011600 |
| 2 1 2 1 | 1 2 1 4 | 276 167 | (-) 38117 | 0.014396 |
| 2 1 2 1 | 2 2 1 4 | 277 167 | (-) 38393 | -0.004775 |
| 2 1 2 1 | 3 2 1 4 | 278 167 | (+) 38670 | -0.005933 |
| 2 1 2 1 | 3 2 1 4 | 278 167 | (-) 38670 | -0.006682 |
| 2 1 2 1 | 5 2 1 4 | 280 167 | (+) 39227 | -0.005068 |
| 2 1 2 1 | 5 2 1 4 | 280 167 | (-) 39227 | -0.006549 |
| 2 1 2 1 | 1 3 1 4 | 276 168 | (+) 38118 | -0.011101 |
| 2 1 2 1 | 1 3 1 4 | 276 168 | (-) 38118 | -0.009602 |
| 2 1 2 1 | 3 3 1 4 | 278 168 | (+) 38671 | 0.005328 |
| 2 1 2 1 | 3 3 1 4 | 278 168 | (-) 38671 | 0.005347 |
| 2 1 2 1 | 5 3 1 4 | 280 168 | (+) 39228 | 0.004304 |
| 2 1 2 1 | 5 3 1 4 | 280 168 | (-) 39228 | 0.005327 |
| 2 1 2 1 | 1 2 1 5 | 276 222 | (-) 38172 | 0.008373 |
| 2 1 2 1 | 2 2 1 5 | 277 222 | (-) 38448 | -0.005340 |
| 2 1 2 1 | 1 3 1 5 | 276 223 | (-) 38173 | -0.006454 |
| 2 1 2 1 | 5 3 1 5 | 280 223 | (-) 39283 | 0.004537 |
| 2 1 2 1 | 5 8 1 5 | 280 228 | (-) 39288 | 0.004317 |
| 3 1 3 1 | 1 1 1 4 | 307 166 | (+) 47137 | 0.006209 |
| 3 1 3 1 | 1 1 1 4 | 307 166 | (-) 47137 | 0.005378 |
| 3 1 3 1 | 1 2 1 4 | 307 167 | (+) 47138 | 0.011600 |
| 3 1 3 1 | 1 2 1 4 | 307 167 | (-) 47138 | 0.014396 |
| 3 1 3 1 | 2 2 1 4 | 308 167 | (-) 47445 | -0.004775 |
| 3 1 3 1 | 3 2 1 4 | 309 167 | (+) 47753 | -0.005933 |
| 3 1 3 1 | 3 2 1 4 | 309 167 | (-) 47753 | -0.006682 |
| 3 1 3 1 | 5 2 1 4 | 311 167 | (+) 48372 | -0.005068 |
| 3 1 3 1 | 5 2 1 4 | 311 167 | (-) 48372 | -0.006549 |
| 3 1 3 1 | 1 3 1 4 | 307 168 | (+) 47139 | -0.011101 |
| 3 1 3 1 | 1 3 1 4 | 307 168 | (-) 47139 | -0.009602 |
| 3 1 3 1 | 3 3 1 4 | 309 168 | (+) 47754 | 0.005328 |
| 3 1 3 1 | 3 3 1 4 | 309 168 | (-) 47754 | 0.005347 |
| 3 1 3 1 | 5 3 1 4 | 311 168 | (+) 48373 | 0.004304 |
| 3 1 3 1 | 5 3 1 4 | 311 168 | (-) 48373 | 0.005327 |
| 3 1 3 1 | 1 2 1 5 | 307 222 | (-) 47193 | 0.008373 |
| 3 1 3 1 | 2 2 1 5 | 308 222 | (-) 47500 | -0.005340 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | (-) 47194 | -0.006454 |
| 3 1 3 1 | 5 3 1 5 | 311 223 | (-) 48428 | 0.004537 |
| 3 1 3 1 | 5 8 1 5 | 311 228 | (-) 48433 | 0.004317 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.004562 |
| 2 2 1 1 | 1 1 5 4 | 125 94 | (-) 64797 | -0.011764 |
| 2 2 1 1 | 2 1 5 4 | 126 94 | (-) 64922 | 0.006158 |
| 2 2 1 1 | 3 1 5 4 | 127 94 | (-) 65048 | 0.010342 |
| 2 2 1 1 | 6 1 5 4 | 130 94 | (-) 65432 | 0.007230 |
| 2 2 1 1 | 1 2 5 4 | 125 95 | (-) 64798 | 0.007721 |
| 2 2 1 1 | 2 2 5 4 | 126 95 | (-) 64923 | -0.004279 |
| 2 2 1 1 | 3 2 5 4 | 127 95 | (-) 65049 | -0.006212 |
| 2 2 1 1 | 6 2 5 4 | 130 95 | (-) 65433 | -0.004962 |
| 2 2 1 1 | 1 3 5 4 | 125 96 | (-) 64799 | 0.005339 |
| 2 2 1 1 | 1 6 5 4 | 125 99 | (-) 64802 | 0.005537 |
| 2 2 1 1 | 3 1 5 5 | 127 125 | (-) 65079 | 0.012389 |
| 2 2 1 1 | 6 1 5 5 | 130 125 | (-) 65463 | 0.007030 |
| 2 2 1 1 | 3 2 5 5 | 127 126 | (-) 65080 | -0.006232 |
| 1 2 2 1 | 2 1 1 4 | 157 94 | (-) 69293 | -0.005114 |
| 1 2 2 1 | 2 1 1 5 | 157 125 | (-) 69324 | -0.008948 |
| 1 2 2 1 | 3 1 1 5 | 158 125 | (-) 69481 | 0.006312 |
| 1 2 2 1 | 2 2 1 5 | 157 126 | (-) 69325 | 0.004408 |
| 1 2 2 1 | 3 2 1 5 | 158 126 | (-) 69482 | -0.004260 |
| 3 3 1 1 | 1 1 5 4 | 125 94 | (-) 90448 | -0.011764 |
| 3 3 1 1 | 2 1 5 4 | 126 94 | (-) 90573 | 0.006158 |
| 3 3 1 1 | 3 1 5 4 | 127 94 | (-) 90699 | 0.010342 |
| 3 3 1 1 | 6 1 5 4 | 130 94 | (-) 91083 | 0.007230 |
| 3 3 1 1 | 1 2 5 4 | 125 95 | (-) 90449 | 0.007721 |
| 3 3 1 1 | 2 2 5 4 | 126 95 | (-) 90574 | -0.004279 |
| 3 3 1 1 | 3 2 5 4 | 127 95 | (-) 90700 | -0.006212 |
| 3 3 1 1 | 6 2 5 4 | 130 95 | (-) 91084 | -0.004962 |
| 3 3 1 1 | 1 3 5 4 | 125 96 | (-) 90450 | 0.005339 |
| 3 3 1 1 | 1 6 5 4 | 125 99 | (-) 90453 | 0.005537 |
| 3 3 1 1 | 3 1 5 5 | 127 125 | (-) 90730 | 0.012389 |
| 3 3 1 1 | 6 1 5 5 | 130 125 | (-) 91114 | 0.007030 |
| 3 3 1 1 | 3 2 5 5 | 127 126 | (-) 90731 | -0.006232 |
| 1 3 3 1 | 2 1 1 4 | 173 94 | (-) 97576 | -0.005114 |
| 1 3 3 1 | 2 1 1 5 | 173 125 | (-) 97607 | -0.008948 |
| 1 3 3 1 | 3 1 1 5 | 174 125 | (-) 97780 | 0.006312 |
| 1 3 3 1 | 2 2 1 5 | 173 126 | (-) 97608 | 0.004408 |
| 1 3 3 1 | 3 2 1 5 | 174 126 | (-) 97781 | -0.004260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.198952
Printed all double excitations greater than 0.004089
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6043 %
Double Excitation Contribution (+/-): 0.9527 % / 1.4430 %
||T1||/||T2|| : 6.3829
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 222 | | -0.218577 |
| 2 2 | 1 1 | 276 | | 0.633749 |
| 3 3 | 1 1 | 307 | | 0.633749 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 5 | 276 223 | (+) 38173 | 0.033333 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | (+) 47194 | 0.033333 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.036515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9244
Printed all single excitations greater than 0.197590
Printed all double excitations greater than 0.030956
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3221 %
Double Excitation Contribution (+/-): 0.7771 % / 1.9008 %
||T1||/||T2|| : 6.0285
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 | | 0.664642 |
| 3 3 | 1 1 | 307 | | -0.664641 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 5 | 276 223 | (+) 38173 | 0.033571 |
| 2 1 2 1 | 1 3 1 5 | 276 223 | (-) 38173 | -0.034376 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | (+) 47194 | -0.033571 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | (-) 47194 | 0.034376 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | -0.045403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9435
Printed all single excitations greater than 0.197304
Printed all double excitations greater than 0.032729
*******************************************************************************
--------------------------
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 0.2099413389 5.7127944338
2 0.3657347394 9.9521485122
3 0.3905605897 10.6276942629
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.312345936266524
@@ 2 2 -124.156552535764632
@@ 2 3 -124.131726685471662
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6758 %
Double Excitation Contribution : 6.3242 %
||T1||/||T2|| : 3.8487
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 | | 0.898359 |
| 2 1 | 2 5 | 126 | | -0.272903 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 25 30 5 3 | 149 140 | 31563 | 0.057988 |
| 2 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.077857 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.057252 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.060212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9476
Printed all single excitations greater than 0.193573
Printed all double excitations greater than 0.050296
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2877 %
Double Excitation Contribution : 8.7123 %
||T1||/||T2|| : 3.2370
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 | | -0.301134 |
| 1 2 | 2 1 | 157 | | -0.733500 |
| 1 2 | 3 1 | 158 | | 0.429851 |
| 2 1 | 1 4 | 94 | | -0.251508 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 12 14 5 5 | 136 234 | 52794 | 0.071335 |
| 2 1 1 1 | 13 14 5 5 | 137 234 | 52795 | -0.089436 |
| 2 1 1 1 | 21 16 1 5 | 21 236 | 53131 | -0.063184 |
| 1 1 2 1 | 35 14 1 5 | 190 234 | 52848 | 0.062576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9475
Printed all single excitations greater than 0.191089
Printed all double excitations greater than 0.059033
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7246 %
Double Excitation Contribution : 11.2754 %
||T1||/||T2|| : 2.8051
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 157 | | -0.247248 |
| 2 1 | 1 4 | 94 | | 0.822399 |
| 2 1 | 2 4 | 95 | | -0.230283 |
| 2 1 | 1 5 | 125 | | 0.215910 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 26 30 5 3 | 150 140 | 31564 | 0.082058 |
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.084365 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.125884 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.136292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9410
Printed all single excitations greater than 0.188387
Printed all double excitations greater than 0.067158
*******************************************************************************
--------------------------
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 0.1176183160 3.2005571874
2 0.3351092978 9.1187878558
3 0.3523077552 9.5867816868
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.404668959122262
@@ 2 2 -124.187177977307655
@@ 2 3 -124.169979519948427
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3608 %
Double Excitation Contribution (+/-): 0.0973 % / 0.5419 %
||T1||/||T2|| : 12.4678
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 | | 0.910717 |
| 2 1 | 2 5 | 126 | | -0.367654 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.018977 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.019397 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.199360
Printed all double excitations greater than 0.015990
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1188 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2100 %
Double Excitation Contribution (+/-): 0.4802 % / 2.3099 %
||T1||/||T2|| : 5.9027
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 157 | | -0.283037 |
| 1 2 | 3 1 | 158 | | 0.207559 |
| 2 1 | 1 4 | 94 | | 0.832765 |
| 2 1 | 2 4 | 95 | | -0.290710 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | 0.035049 |
| 2 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | -0.050243 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.040825 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.045378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9532
Printed all single excitations greater than 0.197190
Printed all double excitations greater than 0.033407
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6118 %
Double Excitation Contribution (+/-): 0.3940 % / 1.9941 %
||T1||/||T2|| : 6.3932
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 | | 0.300603 |
| 1 2 | 2 1 | 157 | | 0.722243 |
| 1 2 | 3 1 | 158 | | -0.443965 |
| 2 1 | 1 4 | 94 | | 0.331066 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 14 5 5 | 137 234 | (-) 52795 | -0.040338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.197597
Printed all double excitations greater than 0.030907
*******************************************************************************
--------------------------
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 0.2099413389 5.7127944338
2 0.3657347394 9.9521485122
3 0.3905605897 10.6276942629
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.312345936266524
@@ 3 2 -124.156552535764618
@@ 3 3 -124.131726685471648
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6758 %
Double Excitation Contribution : 6.3242 %
||T1||/||T2|| : 3.8487
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 | | 0.898359 |
| 3 1 | 2 5 | 126 | | -0.272903 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 30 5 3 | 149 140 | 31563 | 0.057988 |
| 3 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.077857 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.057252 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.060212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9476
Printed all single excitations greater than 0.193573
Printed all double excitations greater than 0.050296
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2877 %
Double Excitation Contribution : 8.7123 %
||T1||/||T2|| : 3.2370
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 | | -0.301134 |
| 1 3 | 2 1 | 173 | | -0.733500 |
| 1 3 | 3 1 | 174 | | 0.429851 |
| 3 1 | 1 4 | 94 | | -0.251508 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 38 4 5 | 104 258 | 58186 | 0.071335 |
| 3 1 1 1 | 12 38 4 5 | 105 258 | 58187 | -0.089436 |
| 1 1 3 1 | 18 38 1 5 | 189 258 | 58271 | 0.062576 |
| 1 1 3 1 | 44 39 1 5 | 215 259 | 58523 | -0.063184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9475
Printed all single excitations greater than 0.191089
Printed all double excitations greater than 0.059033
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7246 %
Double Excitation Contribution : 11.2754 %
||T1||/||T2|| : 2.8051
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 173 | | -0.247248 |
| 3 1 | 1 4 | 94 | | 0.822399 |
| 3 1 | 2 4 | 95 | | -0.230283 |
| 3 1 | 1 5 | 125 | | 0.215910 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 26 30 5 3 | 150 140 | 31564 | 0.082058 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.084365 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.125884 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.136292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9410
Printed all single excitations greater than 0.188387
Printed all double excitations greater than 0.067158
*******************************************************************************
--------------------------
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 0.1176183160 3.2005571874
2 0.3351092978 9.1187878558
3 0.3523077552 9.5867816868
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.404668959122247
@@ 3 2 -124.187177977307641
@@ 3 3 -124.169979519948413
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3608 %
Double Excitation Contribution (+/-): 0.0973 % / 0.5419 %
||T1||/||T2|| : 12.4678
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 | | 0.910717 |
| 3 1 | 2 5 | 126 | | -0.367654 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.018977 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.019397 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.199360
Printed all double excitations greater than 0.015990
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1188 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2100 %
Double Excitation Contribution (+/-): 0.4802 % / 2.3099 %
||T1||/||T2|| : 5.9027
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 173 | | -0.283037 |
| 1 3 | 3 1 | 174 | | 0.207559 |
| 3 1 | 1 4 | 94 | | 0.832765 |
| 3 1 | 2 4 | 95 | | -0.290710 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | 0.035049 |
| 3 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | -0.050243 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.040825 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.045378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9532
Printed all single excitations greater than 0.197190
Printed all double excitations greater than 0.033407
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6118 %
Double Excitation Contribution (+/-): 0.3940 % / 1.9941 %
||T1||/||T2|| : 6.3932
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 | | 0.300603 |
| 1 3 | 2 1 | 173 | | 0.722243 |
| 1 3 | 3 1 | 174 | | -0.443965 |
| 3 1 | 1 4 | 94 | | 0.331066 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 38 4 5 | 105 258 | (-) 58187 | -0.040338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.197597
Printed all double excitations greater than 0.030907
*******************************************************************************
--------------------------
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 0.2765642178 7.5256951892
2 0.2789005837 7.5892709402
3 0.4166459800 11.3375138423
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.245723057350489
@@ 4 2 -124.243386691416902
@@ 4 3 -124.105641295108143
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1707 %
Double Excitation Contribution : 8.8293 %
||T1||/||T2|| : 3.2134
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 | | 0.644248 |
| 3 2 | 1 1 | 81 | | 0.644248 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.072124 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.065362 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.059654 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.059654 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | 0.065362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9225
Printed all single excitations greater than 0.190967
Printed all double excitations greater than 0.059428
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5893 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4927 %
Double Excitation Contribution : 7.5073 %
||T1||/||T2|| : 3.5100
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 | | -0.649155 |
| 3 2 | 1 1 | 81 | | 0.649155 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | -0.056362 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.066138 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | 0.056362 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | -0.066138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9262
Printed all single excitations greater than 0.192346
Printed all double excitations greater than 0.054799
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.6409 %
Double Excitation Contribution : 86.3591 %
||T1||/||T2|| : 0.3974
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 | | 0.075149 |
| 3 2 | 1 1 | 81 | | 0.075149 |
| 4 1 | 1 5 | 65 | | -0.332471 |
| 4 1 | 2 5 | 66 | | -0.107159 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.782361 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.286986 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.286986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.073867
Printed all double excitations greater than 0.185859
*******************************************************************************
--------------------------
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 0.2721519693 7.4056318000
2 0.2762291293 7.5165769670
3 0.3986356606 10.8474281191
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.250135305850065
@@ 4 2 -124.246058145860459
@@ 4 3 -124.123651614592390
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3221 %
Double Excitation Contribution (+/-): 0.7771 % / 1.9008 %
||T1||/||T2|| : 6.0285
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 | | 0.664647 |
| 3 2 | 1 1 | 81 | | 0.664646 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.033571 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.034378 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.033571 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.034378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9424
Printed all single excitations greater than 0.197304
Printed all double excitations greater than 0.032728
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5166 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8576 %
Double Excitation Contribution (+/-): 0.7872 % / 2.3552 %
||T1||/||T2|| : 5.5518
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 | | -0.664211 |
| 3 2 | 1 1 | 81 | | 0.664211 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.041469 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9403
Printed all single excitations greater than 0.196832
Printed all double excitations greater than 0.035454
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.2996 %
Double Excitation Contribution (+/-): 3.2597 % / 90.4407 %
||T1||/||T2|| : 0.2593
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 | | -0.171309 |
| 3 2 | 1 1 | 81 | | 0.171309 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.797687 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.310240 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.310240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9421
Printed all single excitations greater than 0.050198
Printed all double excitations greater than 0.193598
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 : -124.5222872751456862
Iter. 1: Coupled cluster CC3 energy : -124.5411811678761467
Iter. 2: Coupled cluster CC3 energy : -124.5401349903444128
Iter. 3: Coupled cluster CC3 energy : -124.5412769359858913
Iter. 4: Coupled cluster CC3 energy : -124.5418929604017677
Iter. 5: Coupled cluster CC3 energy : -124.5418735369177909
Iter. 6: Coupled cluster CC3 energy : -124.5418232891468620
Iter. 7: Coupled cluster CC3 energy : -124.5418401047810448
Iter. 8: Coupled cluster CC3 energy : -124.5418380464309109
Iter. 9: Coupled cluster CC3 energy : -124.5418379259160844
Iter. 10: Coupled cluster CC3 energy : -124.5418382406124351
Iter. 11: Coupled cluster CC3 energy : -124.5418382745868797
Iter. 12: Coupled cluster CC3 energy : -124.5418382759742997
CC3 energy converged to within 0.10D-07 is -124.541838275974
Final 2-norm of the CC vector function: 1.05071521D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0797962447
Total RSTAR energy: -124.5222872751
Total CC3 energy: -124.5418382760
+--------------------------------------------+
! 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= 0.355093
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2541890791 6.9168366931
2 0.2634230819 7.1681066915
3 0.3445527091 9.3757561487
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.287649196882626
@@ 1 2 -124.278415194068430
@@ 1 3 -124.197285566843874
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.4587 %
Double Excitation Contribution : 15.5413 %
||T1||/||T2|| : 2.3312
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 | | 0.615913 |
| 2 2 | 2 1 | 277 | | -0.192813 |
| 3 3 | 1 1 | 307 | | -0.615913 |
| 3 3 | 2 1 | 308 | | 0.192813 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 2 1 5 | 276 222 | 38172 | -0.091329 |
| 2 1 2 1 | 1 3 1 5 | 276 223 | 38173 | 0.098650 |
| 3 1 3 1 | 1 2 1 5 | 307 222 | 47193 | 0.091329 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | 47194 | -0.098650 |
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.109822 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.109822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9452
Printed all single excitations greater than 0.183803
Printed all double excitations greater than 0.078845
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.7509 %
Double Excitation Contribution : 18.2491 %
||T1||/||T2|| : 2.1165
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 222 | | -0.277215 |
| 1 1 | 3 5 | 223 | | 0.196506 |
| 2 2 | 1 1 | 276 | | 0.548009 |
| 3 3 | 1 1 | 307 | | 0.548009 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 2 1 5 | 276 222 | 38172 | -0.085792 |
| 2 1 2 1 | 1 3 1 5 | 276 223 | 38173 | 0.087026 |
| 3 1 3 1 | 1 2 1 5 | 307 222 | 47193 | -0.085792 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | 47194 | 0.087026 |
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.106726 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.196654 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.106726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8986
Printed all single excitations greater than 0.180832
Printed all double excitations greater than 0.085438
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.4530 %
Double Excitation Contribution : 11.5470 %
||T1||/||T2|| : 2.7677
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 | | 0.656451 |
| 1 1 | 2 5 | 222 | | 0.547908 |
| 1 1 | 3 5 | 223 | | -0.245987 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | 0.086295 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | -0.094566 |
| 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | 0.086295 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | -0.094566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9080
Printed all single excitations greater than 0.188099
Printed all double excitations greater than 0.067962
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= 0.344553
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.254363 6.921582
2 0.263743 7.176821
3 0.344629 9.377825
Converged root to diff. -0.000076 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.197209532630893
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.5267 %
Double Excitation Contribution : 15.4733 %
||T1||/||T2|| : 2.3373
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 | | 0.616178 |
| 2 2 | 2 1 | 277 | | -0.192834 |
| 3 3 | 1 1 | 307 | | -0.616178 |
| 3 3 | 2 1 | 308 | | 0.192834 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 2 1 5 | 276 222 | 38172 | -0.091075 |
| 2 1 2 1 | 1 3 1 5 | 276 223 | 38173 | 0.098427 |
| 3 1 3 1 | 1 2 1 5 | 307 222 | 47193 | 0.091075 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | 47194 | -0.098427 |
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.109328 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.109328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9453
Printed all single excitations greater than 0.183877
Printed all double excitations greater than 0.078672
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.8860 %
Double Excitation Contribution : 18.1140 %
||T1||/||T2|| : 2.1262
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 222 | | -0.277452 |
| 1 1 | 3 5 | 223 | | 0.196679 |
| 2 2 | 1 1 | 276 | | 0.548494 |
| 3 3 | 1 1 | 307 | | 0.548494 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 2 1 5 | 276 222 | 38172 | -0.085475 |
| 2 1 2 1 | 1 3 1 5 | 276 223 | 38173 | 0.086771 |
| 3 1 3 1 | 1 2 1 5 | 307 222 | 47193 | -0.085475 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | 47194 | 0.086771 |
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.106153 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.195286 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.106153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8987
Printed all single excitations greater than 0.180982
Printed all double excitations greater than 0.085121
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.4739 %
Double Excitation Contribution : 11.5261 %
||T1||/||T2|| : 2.7706
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 | | 0.656345 |
| 1 1 | 2 5 | 222 | | 0.547608 |
| 1 1 | 3 5 | 223 | | -0.245801 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | 0.086181 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | -0.094507 |
| 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | 0.086181 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | -0.094507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9076
Printed all single excitations greater than 0.188121
Printed all double excitations greater than 0.067900
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= 0.263743
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.255651 6.956610
2 0.265980 7.237695
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= 0.265980
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.255618 6.955718
2 0.265925 7.236193
Converged root to diff. 0.000055 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.275913066002332
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9557 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.0129 %
Double Excitation Contribution : 14.9871 %
||T1||/||T2|| : 2.3817
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 | | 0.618160 |
| 2 2 | 2 1 | 277 | | -0.192688 |
| 3 3 | 1 1 | 307 | | -0.618160 |
| 3 3 | 2 1 | 308 | | 0.192688 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 2 1 5 | 276 222 | 38172 | -0.089072 |
| 2 1 2 1 | 1 3 1 5 | 276 223 | 38173 | 0.096813 |
| 3 1 3 1 | 1 2 1 5 | 307 222 | 47193 | 0.089072 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | 47194 | -0.096813 |
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.105995 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.105995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9464
Printed all single excitations greater than 0.184405
Printed all double excitations greater than 0.077426
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.8036 %
Double Excitation Contribution : 17.1964 %
||T1||/||T2|| : 2.1943
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 222 | | -0.278820 |
| 1 1 | 3 5 | 223 | | 0.197877 |
| 2 2 | 1 1 | 276 | | 0.551778 |
| 3 3 | 1 1 | 307 | | 0.551778 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 2 1 5 | 276 222 | 38172 | -0.083162 |
| 2 1 2 1 | 1 3 1 5 | 276 223 | 38173 | 0.084925 |
| 3 1 3 1 | 1 2 1 5 | 307 222 | 47193 | -0.083162 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | 47194 | 0.084925 |
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.102194 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.186052 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.102194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8998
Printed all single excitations greater than 0.181993
Printed all double excitations greater than 0.082937
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.255618
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.255768 6.959794
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.255768
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.255767 6.959773
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.286071331133343
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.0707 %
Double Excitation Contribution : 14.9293 %
||T1||/||T2|| : 2.3871
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 | | 0.618386 |
| 2 2 | 2 1 | 277 | | -0.192705 |
| 3 3 | 1 1 | 307 | | -0.618386 |
| 3 3 | 2 1 | 308 | | 0.192705 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 2 1 5 | 276 222 | 38172 | -0.088869 |
| 2 1 2 1 | 1 3 1 5 | 276 223 | 38173 | 0.096626 |
| 3 1 3 1 | 1 2 1 5 | 307 222 | 47193 | 0.088869 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | 47194 | -0.096626 |
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.105571 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.105571 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9465
Printed all single excitations greater than 0.184468
Printed all double excitations greater than 0.077277
--------------------------
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= 0.272153
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2479343554 6.7466370037
2 0.2539991173 6.9116675695
3 0.2551629407 6.9433368162
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.293903920573030
@@ 1 2 -124.287839158685131
@@ 1 3 -124.286675335249299
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3358 %
Double Excitation Contribution (+/-): 2.8417 % / 2.8225 %
||T1||/||T2|| : 4.0810
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 | | 0.646853 |
| 2 2 | 2 1 | 277 | | -0.196771 |
| 3 3 | 1 1 | 307 | | 0.646853 |
| 3 3 | 2 1 | 308 | | -0.196771 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 5 | 276 223 | (+) 38173 | 0.050819 |
| 2 1 2 1 | 1 3 1 5 | 276 223 | (-) 38173 | -0.049787 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | (+) 47194 | 0.050819 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | (-) 47194 | -0.049787 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.091617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.194253
Printed all double excitations greater than 0.047599
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0288 %
Double Excitation Contribution (+/-): 1.7083 % / 4.2629 %
||T1||/||T2|| : 3.9683
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 | | 0.649627 |
| 2 2 | 2 1 | 277 | | -0.199270 |
| 3 3 | 1 1 | 307 | | -0.649627 |
| 3 3 | 2 1 | 308 | | 0.199270 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 5 | 276 223 | (+) 38173 | 0.050463 |
| 2 1 2 1 | 1 3 1 5 | 276 223 | (-) 38173 | -0.051401 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | (+) 47194 | -0.050463 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | (-) 47194 | 0.051401 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | -0.099996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.193937
Printed all double excitations greater than 0.048872
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4770 %
Double Excitation Contribution (+/-): 0.3143 % / 1.2087 %
||T1||/||T2|| : 8.0411
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 | | 0.309974 |
| 1 1 | 2 5 | 222 | | 0.741544 |
| 1 1 | 3 5 | 223 | | -0.562574 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 167 166 | (-) 14027 | 0.005323 |
| 1 1 1 1 | 2 1 5 4 | 222 166 | (-) 24697 | 0.008576 |
| 1 1 1 1 | 3 1 5 4 | 223 166 | (+) 24919 | -0.008393 |
| 1 1 1 1 | 3 1 5 4 | 223 166 | (-) 24919 | -0.006198 |
| 1 1 1 1 | 3 2 4 4 | 168 167 | (-) 14195 | 0.012966 |
| 1 1 1 1 | 8 2 4 4 | 173 167 | (-) 15045 | 0.009103 |
| 1 1 1 1 | 2 2 5 4 | 222 167 | (-) 24698 | 0.015549 |
| 1 1 1 1 | 3 2 5 4 | 223 167 | (+) 24920 | -0.009510 |
| 1 1 1 1 | 3 2 5 4 | 223 167 | (-) 24920 | -0.020543 |
| 1 1 1 1 | 6 2 5 4 | 226 167 | (-) 25592 | 0.005559 |
| 1 1 1 1 | 8 2 5 4 | 228 167 | (-) 26045 | -0.006833 |
| 1 1 1 1 | 8 3 4 4 | 173 168 | (-) 15046 | -0.005327 |
| 1 1 1 1 | 2 3 5 4 | 222 168 | (-) 24699 | -0.009251 |
| 1 1 1 1 | 3 3 5 4 | 223 168 | (-) 24921 | 0.008240 |
| 1 1 1 1 | 6 3 5 4 | 226 168 | (-) 25593 | -0.005795 |
| 1 1 1 1 | 15 3 5 4 | 235 168 | (-) 27663 | -0.005647 |
| 1 1 1 1 | 3 5 5 4 | 223 170 | (-) 24923 | -0.005884 |
| 1 1 1 1 | 3 7 5 4 | 223 172 | (-) 24925 | -0.005191 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.015417 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | 0.006286 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.010538 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | 0.009586 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.006595 |
| 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | -0.010635 |
| 1 1 1 1 | 11 2 5 5 | 231 222 | (-) 26787 | 0.008776 |
| 1 1 1 1 | 13 2 5 5 | 233 222 | (-) 27250 | 0.006763 |
| 1 1 1 1 | 15 2 5 5 | 235 222 | (-) 27717 | -0.005114 |
| 1 1 1 1 | 5 3 5 5 | 225 223 | (-) 25423 | -0.009974 |
| 1 1 1 1 | 6 3 5 5 | 226 223 | (-) 25648 | 0.005640 |
| 1 1 1 1 | 13 3 5 5 | 233 223 | (-) 27251 | -0.011189 |
| 2 1 2 1 | 1 1 1 4 | 276 166 | (+) 38116 | 0.007475 |
| 2 1 2 1 | 1 1 1 4 | 276 166 | (-) 38116 | 0.010757 |
| 2 1 2 1 | 1 2 1 4 | 276 167 | (+) 38117 | 0.017724 |
| 2 1 2 1 | 1 2 1 4 | 276 167 | (-) 38117 | 0.023126 |
| 2 1 2 1 | 2 2 1 4 | 277 167 | (+) 38393 | -0.005825 |
| 2 1 2 1 | 2 2 1 4 | 277 167 | (-) 38393 | -0.008067 |
| 2 1 2 1 | 3 2 1 4 | 278 167 | (+) 38670 | -0.006922 |
| 2 1 2 1 | 3 2 1 4 | 278 167 | (-) 38670 | -0.008572 |
| 2 1 2 1 | 5 2 1 4 | 280 167 | (+) 39227 | -0.005347 |
| 2 1 2 1 | 5 2 1 4 | 280 167 | (-) 39227 | -0.006806 |
| 2 1 2 1 | 1 3 1 4 | 276 168 | (+) 38118 | -0.012449 |
| 2 1 2 1 | 1 3 1 4 | 276 168 | (-) 38118 | -0.017646 |
| 2 1 2 1 | 2 3 1 4 | 277 168 | (-) 38394 | 0.005254 |
| 2 1 2 1 | 3 3 1 4 | 278 168 | (+) 38671 | 0.005473 |
| 2 1 2 1 | 3 3 1 4 | 278 168 | (-) 38671 | 0.007000 |
| 2 1 2 1 | 5 3 1 4 | 280 168 | (-) 39228 | 0.005232 |
| 2 1 2 1 | 1 2 1 5 | 276 222 | (+) 38172 | 0.009162 |
| 2 1 2 1 | 1 2 1 5 | 276 222 | (-) 38172 | 0.008406 |
| 2 1 2 1 | 2 2 1 5 | 277 222 | (+) 38448 | -0.005507 |
| 2 1 2 1 | 2 2 1 5 | 277 222 | (-) 38448 | -0.006547 |
| 2 1 2 1 | 1 3 1 5 | 276 223 | (+) 38173 | -0.005682 |
| 2 1 2 1 | 5 3 1 5 | 280 223 | (-) 39283 | 0.004937 |
| 2 1 2 1 | 1 5 1 5 | 276 225 | (+) 38175 | -0.005048 |
| 3 1 3 1 | 1 1 1 4 | 307 166 | (+) 47137 | 0.007475 |
| 3 1 3 1 | 1 1 1 4 | 307 166 | (-) 47137 | 0.010757 |
| 3 1 3 1 | 1 2 1 4 | 307 167 | (+) 47138 | 0.017724 |
| 3 1 3 1 | 1 2 1 4 | 307 167 | (-) 47138 | 0.023126 |
| 3 1 3 1 | 2 2 1 4 | 308 167 | (+) 47445 | -0.005825 |
| 3 1 3 1 | 2 2 1 4 | 308 167 | (-) 47445 | -0.008067 |
| 3 1 3 1 | 3 2 1 4 | 309 167 | (+) 47753 | -0.006922 |
| 3 1 3 1 | 3 2 1 4 | 309 167 | (-) 47753 | -0.008572 |
| 3 1 3 1 | 5 2 1 4 | 311 167 | (+) 48372 | -0.005347 |
| 3 1 3 1 | 5 2 1 4 | 311 167 | (-) 48372 | -0.006806 |
| 3 1 3 1 | 1 3 1 4 | 307 168 | (+) 47139 | -0.012449 |
| 3 1 3 1 | 1 3 1 4 | 307 168 | (-) 47139 | -0.017646 |
| 3 1 3 1 | 2 3 1 4 | 308 168 | (-) 47446 | 0.005254 |
| 3 1 3 1 | 3 3 1 4 | 309 168 | (+) 47754 | 0.005473 |
| 3 1 3 1 | 3 3 1 4 | 309 168 | (-) 47754 | 0.007000 |
| 3 1 3 1 | 5 3 1 4 | 311 168 | (-) 48373 | 0.005232 |
| 3 1 3 1 | 1 2 1 5 | 307 222 | (+) 47193 | 0.009162 |
| 3 1 3 1 | 1 2 1 5 | 307 222 | (-) 47193 | 0.008406 |
| 3 1 3 1 | 2 2 1 5 | 308 222 | (+) 47500 | -0.005507 |
| 3 1 3 1 | 2 2 1 5 | 308 222 | (-) 47500 | -0.006547 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | (+) 47194 | -0.005682 |
| 3 1 3 1 | 5 3 1 5 | 311 223 | (-) 48428 | 0.004937 |
| 3 1 3 1 | 1 5 1 5 | 307 225 | (+) 47196 | -0.005048 |
| 2 2 1 1 | 1 1 5 4 | 125 94 | (-) 64797 | -0.019436 |
| 2 2 1 1 | 2 1 5 4 | 126 94 | (-) 64922 | 0.009351 |
| 2 2 1 1 | 3 1 5 4 | 127 94 | (-) 65048 | 0.011436 |
| 2 2 1 1 | 6 1 5 4 | 130 94 | (-) 65432 | 0.007563 |
| 2 2 1 1 | 1 2 5 4 | 125 95 | (-) 64798 | 0.011079 |
| 2 2 1 1 | 2 2 5 4 | 126 95 | (-) 64923 | -0.005541 |
| 2 2 1 1 | 3 2 5 4 | 127 95 | (-) 65049 | -0.006709 |
| 2 2 1 1 | 6 2 5 4 | 130 95 | (-) 65433 | -0.005120 |
| 2 2 1 1 | 1 3 5 4 | 125 96 | (-) 64799 | 0.006544 |
| 2 2 1 1 | 1 6 5 4 | 125 99 | (-) 64802 | 0.006027 |
| 2 2 1 1 | 3 1 5 5 | 127 125 | (-) 65079 | 0.013180 |
| 2 2 1 1 | 6 1 5 5 | 130 125 | (-) 65463 | 0.007150 |
| 2 2 1 1 | 3 2 5 5 | 127 126 | (-) 65080 | -0.006558 |
| 1 2 2 1 | 2 1 1 4 | 157 94 | (-) 69293 | -0.007097 |
| 1 2 2 1 | 2 1 1 5 | 157 125 | (-) 69324 | -0.014805 |
| 1 2 2 1 | 3 1 1 5 | 158 125 | (-) 69481 | 0.008907 |
| 1 2 2 1 | 2 2 1 5 | 157 126 | (-) 69325 | 0.007261 |
| 1 2 2 1 | 3 2 1 5 | 158 126 | (-) 69482 | -0.005573 |
| 3 3 1 1 | 1 1 5 4 | 125 94 | (-) 90448 | -0.019436 |
| 3 3 1 1 | 2 1 5 4 | 126 94 | (-) 90573 | 0.009351 |
| 3 3 1 1 | 3 1 5 4 | 127 94 | (-) 90699 | 0.011436 |
| 3 3 1 1 | 6 1 5 4 | 130 94 | (-) 91083 | 0.007563 |
| 3 3 1 1 | 1 2 5 4 | 125 95 | (-) 90449 | 0.011079 |
| 3 3 1 1 | 2 2 5 4 | 126 95 | (-) 90574 | -0.005541 |
| 3 3 1 1 | 3 2 5 4 | 127 95 | (-) 90700 | -0.006709 |
| 3 3 1 1 | 6 2 5 4 | 130 95 | (-) 91084 | -0.005120 |
| 3 3 1 1 | 1 3 5 4 | 125 96 | (-) 90450 | 0.006544 |
| 3 3 1 1 | 1 6 5 4 | 125 99 | (-) 90453 | 0.006027 |
| 3 3 1 1 | 3 1 5 5 | 127 125 | (-) 90730 | 0.013180 |
| 3 3 1 1 | 6 1 5 5 | 130 125 | (-) 91114 | 0.007150 |
| 3 3 1 1 | 3 2 5 5 | 127 126 | (-) 90731 | -0.006558 |
| 1 3 3 1 | 2 1 1 4 | 173 94 | (-) 97576 | -0.007097 |
| 1 3 3 1 | 2 1 1 5 | 173 125 | (-) 97607 | -0.014805 |
| 1 3 3 1 | 3 1 1 5 | 174 125 | (-) 97780 | 0.008907 |
| 1 3 3 1 | 2 2 1 5 | 173 126 | (-) 97608 | 0.007261 |
| 1 3 3 1 | 3 2 1 5 | 174 126 | (-) 97781 | -0.005573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.198471
Printed all double excitations greater than 0.004936
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= 0.255163
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.248094 6.750970
2 0.254197 6.917052
3 0.255242 6.945484
Converged root to diff. -0.000079 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.286596435683023
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3826 %
Double Excitation Contribution (+/-): 2.8092 % / 2.8082 %
||T1||/||T2|| : 4.0990
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 | | 0.646944 |
| 2 2 | 2 1 | 277 | | -0.196677 |
| 3 3 | 1 1 | 307 | | 0.646944 |
| 3 3 | 2 1 | 308 | | -0.196677 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 5 | 276 223 | (+) 38173 | 0.050643 |
| 2 1 2 1 | 1 3 1 5 | 276 223 | (-) 38173 | -0.049632 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | (+) 47194 | 0.050643 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | (-) 47194 | -0.049632 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.090720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.194301
Printed all double excitations greater than 0.047402
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0771 %
Double Excitation Contribution (+/-): 1.6953 % / 4.2276 %
||T1||/||T2|| : 3.9854
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 | | 0.649832 |
| 2 2 | 2 1 | 277 | | -0.199193 |
| 3 3 | 1 1 | 307 | | -0.649832 |
| 3 3 | 2 1 | 308 | | 0.199193 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 5 | 276 223 | (+) 38173 | 0.050267 |
| 2 1 2 1 | 1 3 1 5 | 276 223 | (-) 38173 | -0.051251 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | (+) 47194 | -0.050267 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | (-) 47194 | 0.051251 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | -0.099150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.193987
Printed all double excitations greater than 0.048674
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4814 %
Double Excitation Contribution (+/-): 0.3132 % / 1.2054 %
||T1||/||T2|| : 8.0531
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 | | 0.309964 |
| 1 1 | 2 5 | 222 | | 0.741484 |
| 1 1 | 3 5 | 223 | | -0.562609 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 167 166 | (-) 14027 | 0.005316 |
| 1 1 1 1 | 2 1 5 4 | 222 166 | (-) 24697 | 0.008575 |
| 1 1 1 1 | 3 1 5 4 | 223 166 | (+) 24919 | -0.008378 |
| 1 1 1 1 | 3 1 5 4 | 223 166 | (-) 24919 | -0.006194 |
| 1 1 1 1 | 3 2 4 4 | 168 167 | (-) 14195 | 0.012946 |
| 1 1 1 1 | 8 2 4 4 | 173 167 | (-) 15045 | 0.009098 |
| 1 1 1 1 | 2 2 5 4 | 222 167 | (-) 24698 | 0.015530 |
| 1 1 1 1 | 3 2 5 4 | 223 167 | (+) 24920 | -0.009499 |
| 1 1 1 1 | 3 2 5 4 | 223 167 | (-) 24920 | -0.020527 |
| 1 1 1 1 | 6 2 5 4 | 226 167 | (-) 25592 | 0.005558 |
| 1 1 1 1 | 8 2 5 4 | 228 167 | (-) 26045 | -0.006832 |
| 1 1 1 1 | 8 3 4 4 | 173 168 | (-) 15046 | -0.005324 |
| 1 1 1 1 | 2 3 5 4 | 222 168 | (-) 24699 | -0.009244 |
| 1 1 1 1 | 3 3 5 4 | 223 168 | (-) 24921 | 0.008240 |
| 1 1 1 1 | 6 3 5 4 | 226 168 | (-) 25593 | -0.005792 |
| 1 1 1 1 | 15 3 5 4 | 235 168 | (-) 27663 | -0.005648 |
| 1 1 1 1 | 3 5 5 4 | 223 170 | (-) 24923 | -0.005880 |
| 1 1 1 1 | 3 7 5 4 | 223 172 | (-) 24925 | -0.005188 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.015409 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | 0.006283 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.010533 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | 0.009583 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.006593 |
| 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | -0.010631 |
| 1 1 1 1 | 11 2 5 5 | 231 222 | (-) 26787 | 0.008774 |
| 1 1 1 1 | 13 2 5 5 | 233 222 | (-) 27250 | 0.006762 |
| 1 1 1 1 | 15 2 5 5 | 235 222 | (-) 27717 | -0.005113 |
| 1 1 1 1 | 5 3 5 5 | 225 223 | (-) 25423 | -0.009972 |
| 1 1 1 1 | 6 3 5 5 | 226 223 | (-) 25648 | 0.005634 |
| 1 1 1 1 | 13 3 5 5 | 233 223 | (-) 27251 | -0.011187 |
| 2 1 2 1 | 1 1 1 4 | 276 166 | (+) 38116 | 0.007427 |
| 2 1 2 1 | 1 1 1 4 | 276 166 | (-) 38116 | 0.010736 |
| 2 1 2 1 | 1 2 1 4 | 276 167 | (+) 38117 | 0.017636 |
| 2 1 2 1 | 1 2 1 4 | 276 167 | (-) 38117 | 0.023039 |
| 2 1 2 1 | 2 2 1 4 | 277 167 | (+) 38393 | -0.005797 |
| 2 1 2 1 | 2 2 1 4 | 277 167 | (-) 38393 | -0.008039 |
| 2 1 2 1 | 3 2 1 4 | 278 167 | (+) 38670 | -0.006907 |
| 2 1 2 1 | 3 2 1 4 | 278 167 | (-) 38670 | -0.008560 |
| 2 1 2 1 | 5 2 1 4 | 280 167 | (+) 39227 | -0.005344 |
| 2 1 2 1 | 5 2 1 4 | 280 167 | (-) 39227 | -0.006803 |
| 2 1 2 1 | 1 3 1 4 | 276 168 | (+) 38118 | -0.012382 |
| 2 1 2 1 | 1 3 1 4 | 276 168 | (-) 38118 | -0.017626 |
| 2 1 2 1 | 2 3 1 4 | 277 168 | (-) 38394 | 0.005253 |
| 2 1 2 1 | 3 3 1 4 | 278 168 | (+) 38671 | 0.005461 |
| 2 1 2 1 | 3 3 1 4 | 278 168 | (-) 38671 | 0.006995 |
| 2 1 2 1 | 5 3 1 4 | 280 168 | (-) 39228 | 0.005230 |
| 2 1 2 1 | 1 2 1 5 | 276 222 | (+) 38172 | 0.009194 |
| 2 1 2 1 | 1 2 1 5 | 276 222 | (-) 38172 | 0.008337 |
| 2 1 2 1 | 2 2 1 5 | 277 222 | (+) 38448 | -0.005509 |
| 2 1 2 1 | 2 2 1 5 | 277 222 | (-) 38448 | -0.006503 |
| 2 1 2 1 | 1 3 1 5 | 276 223 | (+) 38173 | -0.005726 |
| 2 1 2 1 | 5 3 1 5 | 280 223 | (-) 39283 | 0.004933 |
| 2 1 2 1 | 1 5 1 5 | 276 225 | (+) 38175 | -0.005048 |
| 3 1 3 1 | 1 1 1 4 | 307 166 | (+) 47137 | 0.007427 |
| 3 1 3 1 | 1 1 1 4 | 307 166 | (-) 47137 | 0.010736 |
| 3 1 3 1 | 1 2 1 4 | 307 167 | (+) 47138 | 0.017636 |
| 3 1 3 1 | 1 2 1 4 | 307 167 | (-) 47138 | 0.023039 |
| 3 1 3 1 | 2 2 1 4 | 308 167 | (+) 47445 | -0.005797 |
| 3 1 3 1 | 2 2 1 4 | 308 167 | (-) 47445 | -0.008039 |
| 3 1 3 1 | 3 2 1 4 | 309 167 | (+) 47753 | -0.006907 |
| 3 1 3 1 | 3 2 1 4 | 309 167 | (-) 47753 | -0.008560 |
| 3 1 3 1 | 5 2 1 4 | 311 167 | (+) 48372 | -0.005344 |
| 3 1 3 1 | 5 2 1 4 | 311 167 | (-) 48372 | -0.006803 |
| 3 1 3 1 | 1 3 1 4 | 307 168 | (+) 47139 | -0.012382 |
| 3 1 3 1 | 1 3 1 4 | 307 168 | (-) 47139 | -0.017626 |
| 3 1 3 1 | 2 3 1 4 | 308 168 | (-) 47446 | 0.005253 |
| 3 1 3 1 | 3 3 1 4 | 309 168 | (+) 47754 | 0.005461 |
| 3 1 3 1 | 3 3 1 4 | 309 168 | (-) 47754 | 0.006995 |
| 3 1 3 1 | 5 3 1 4 | 311 168 | (-) 48373 | 0.005230 |
| 3 1 3 1 | 1 2 1 5 | 307 222 | (+) 47193 | 0.009194 |
| 3 1 3 1 | 1 2 1 5 | 307 222 | (-) 47193 | 0.008337 |
| 3 1 3 1 | 2 2 1 5 | 308 222 | (+) 47500 | -0.005509 |
| 3 1 3 1 | 2 2 1 5 | 308 222 | (-) 47500 | -0.006503 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | (+) 47194 | -0.005726 |
| 3 1 3 1 | 5 3 1 5 | 311 223 | (-) 48428 | 0.004933 |
| 3 1 3 1 | 1 5 1 5 | 307 225 | (+) 47196 | -0.005048 |
| 2 2 1 1 | 1 1 5 4 | 125 94 | (-) 64797 | -0.019395 |
| 2 2 1 1 | 2 1 5 4 | 126 94 | (-) 64922 | 0.009341 |
| 2 2 1 1 | 3 1 5 4 | 127 94 | (-) 65048 | 0.011433 |
| 2 2 1 1 | 6 1 5 4 | 130 94 | (-) 65432 | 0.007565 |
| 2 2 1 1 | 1 2 5 4 | 125 95 | (-) 64798 | 0.011063 |
| 2 2 1 1 | 2 2 5 4 | 126 95 | (-) 64923 | -0.005539 |
| 2 2 1 1 | 3 2 5 4 | 127 95 | (-) 65049 | -0.006707 |
| 2 2 1 1 | 6 2 5 4 | 130 95 | (-) 65433 | -0.005120 |
| 2 2 1 1 | 1 3 5 4 | 125 96 | (-) 64799 | 0.006532 |
| 2 2 1 1 | 1 6 5 4 | 125 99 | (-) 64802 | 0.006024 |
| 2 2 1 1 | 3 1 5 5 | 127 125 | (-) 65079 | 0.013171 |
| 2 2 1 1 | 6 1 5 5 | 130 125 | (-) 65463 | 0.007146 |
| 2 2 1 1 | 3 2 5 5 | 127 126 | (-) 65080 | -0.006555 |
| 1 2 2 1 | 2 1 1 4 | 157 94 | (-) 69293 | -0.007084 |
| 1 2 2 1 | 2 1 1 5 | 157 125 | (-) 69324 | -0.014756 |
| 1 2 2 1 | 3 1 1 5 | 158 125 | (-) 69481 | 0.008871 |
| 1 2 2 1 | 2 2 1 5 | 157 126 | (-) 69325 | 0.007245 |
| 1 2 2 1 | 3 2 1 5 | 158 126 | (-) 69482 | -0.005561 |
| 3 3 1 1 | 1 1 5 4 | 125 94 | (-) 90448 | -0.019395 |
| 3 3 1 1 | 2 1 5 4 | 126 94 | (-) 90573 | 0.009341 |
| 3 3 1 1 | 3 1 5 4 | 127 94 | (-) 90699 | 0.011433 |
| 3 3 1 1 | 6 1 5 4 | 130 94 | (-) 91083 | 0.007565 |
| 3 3 1 1 | 1 2 5 4 | 125 95 | (-) 90449 | 0.011063 |
| 3 3 1 1 | 2 2 5 4 | 126 95 | (-) 90574 | -0.005539 |
| 3 3 1 1 | 3 2 5 4 | 127 95 | (-) 90700 | -0.006707 |
| 3 3 1 1 | 6 2 5 4 | 130 95 | (-) 91084 | -0.005120 |
| 3 3 1 1 | 1 3 5 4 | 125 96 | (-) 90450 | 0.006532 |
| 3 3 1 1 | 1 6 5 4 | 125 99 | (-) 90453 | 0.006024 |
| 3 3 1 1 | 3 1 5 5 | 127 125 | (-) 90730 | 0.013171 |
| 3 3 1 1 | 6 1 5 5 | 130 125 | (-) 91114 | 0.007146 |
| 3 3 1 1 | 3 2 5 5 | 127 126 | (-) 90731 | -0.006555 |
| 1 3 3 1 | 2 1 1 4 | 173 94 | (-) 97576 | -0.007084 |
| 1 3 3 1 | 2 1 1 5 | 173 125 | (-) 97607 | -0.014756 |
| 1 3 3 1 | 3 1 1 5 | 174 125 | (-) 97780 | 0.008871 |
| 1 3 3 1 | 2 2 1 5 | 173 126 | (-) 97608 | 0.007245 |
| 1 3 3 1 | 3 2 1 5 | 174 126 | (-) 97781 | -0.005561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.198476
Printed all double excitations greater than 0.004929
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= 0.254197
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.248083 6.750681
2 0.254187 6.916771
Converged root to diff. 0.000010 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.287651621969800
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3826 %
Double Excitation Contribution (+/-): 2.8092 % / 2.8082 %
||T1||/||T2|| : 4.0990
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 | | 0.646944 |
| 2 2 | 2 1 | 277 | | -0.196677 |
| 3 3 | 1 1 | 307 | | 0.646944 |
| 3 3 | 2 1 | 308 | | -0.196677 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 5 | 276 223 | (+) 38173 | 0.050643 |
| 2 1 2 1 | 1 3 1 5 | 276 223 | (-) 38173 | -0.049632 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | (+) 47194 | 0.050643 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | (-) 47194 | -0.049632 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.090720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.194301
Printed all double excitations greater than 0.047402
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0771 %
Double Excitation Contribution (+/-): 1.6953 % / 4.2276 %
||T1||/||T2|| : 3.9854
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 | | 0.649832 |
| 2 2 | 2 1 | 277 | | -0.199193 |
| 3 3 | 1 1 | 307 | | -0.649832 |
| 3 3 | 2 1 | 308 | | 0.199193 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 5 | 276 223 | (+) 38173 | 0.050267 |
| 2 1 2 1 | 1 3 1 5 | 276 223 | (-) 38173 | -0.051251 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | (+) 47194 | -0.050267 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | (-) 47194 | 0.051251 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | -0.099150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.193987
Printed all double excitations greater than 0.048674
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.248083
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.248165 6.752906
Converged root to diff. -0.000082 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.293673528489663
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4015 %
Double Excitation Contribution (+/-): 2.7968 % / 2.8017 %
||T1||/||T2|| : 4.1063
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 | | 0.647021 |
| 2 2 | 2 1 | 277 | | -0.196643 |
| 3 3 | 1 1 | 307 | | 0.647021 |
| 3 3 | 2 1 | 308 | | -0.196643 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 5 | 276 223 | (+) 38173 | 0.050571 |
| 2 1 2 1 | 1 3 1 5 | 276 223 | (-) 38173 | -0.049561 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | (+) 47194 | 0.050571 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | (-) 47194 | -0.049561 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.090386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.194321
Printed all double excitations greater than 0.047322
*******************************************************************************
--------------------------
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= 0.390561
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2064107031 5.6167209476
2 0.3523363333 9.5875593374
3 0.3696900303 10.0597774536
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.335427572856858
@@ 2 2 -124.189501942642210
@@ 2 3 -124.172148245654526
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6167 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2916 %
Double Excitation Contribution : 8.7084 %
||T1||/||T2|| : 3.2378
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 | | 0.886581 |
| 2 1 | 2 5 | 126 | | -0.264166 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 25 30 5 3 | 149 140 | 31563 | 0.070580 |
| 2 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.093741 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.064045 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.071884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9375
Printed all single excitations greater than 0.191093
Printed all double excitations greater than 0.059020
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.5344 %
Double Excitation Contribution : 21.4656 %
||T1||/||T2|| : 1.9128
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 | | -0.259988 |
| 1 2 | 2 1 | 157 | | -0.569867 |
| 1 2 | 3 1 | 158 | | 0.362364 |
| 2 1 | 1 4 | 94 | | -0.466469 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.194862 |
| 2 1 1 1 | 13 14 5 5 | 137 234 | 52795 | -0.106777 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.117299 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.106433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9032
Printed all single excitations greater than 0.177239
Printed all double excitations greater than 0.092662
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.2286 %
Double Excitation Contribution : 22.7714 %
||T1||/||T2|| : 1.8416
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 | | -0.189975 |
| 1 2 | 2 1 | 157 | | -0.426074 |
| 1 2 | 3 1 | 158 | | 0.269834 |
| 2 1 | 1 4 | 94 | | 0.616265 |
| 2 1 | 1 5 | 125 | | 0.216459 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.152660 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.148107 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.144438 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.142520 |
| 4 3 1 1 | 13 5 2 5 | 29 129 | 94367 | -0.098172 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | 0.102726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9076
Printed all single excitations greater than 0.175760
Printed all double excitations greater than 0.095439
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= 0.369690
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.206498 5.619106
2 0.352611 9.595022
3 0.370034 10.069141
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= 0.370034
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.206497 5.619068
2 0.352606 9.594901
3 0.370029 10.068992
Converged root to diff. 0.000005 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -124.171809614190366
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3309 %
Double Excitation Contribution : 8.6691 %
||T1||/||T2|| : 3.2458
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 | | 0.886789 |
| 2 1 | 2 5 | 126 | | -0.264270 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 25 30 5 3 | 149 140 | 31563 | 0.070392 |
| 2 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.093527 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.063516 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.071404 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9376
Printed all single excitations greater than 0.191134
Printed all double excitations greater than 0.058887
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.8551 %
Double Excitation Contribution : 21.1449 %
||T1||/||T2|| : 1.9311
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 | | -0.261680 |
| 1 2 | 2 1 | 157 | | -0.574539 |
| 1 2 | 3 1 | 158 | | 0.364903 |
| 2 1 | 1 4 | 94 | | -0.461698 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.191275 |
| 2 1 1 1 | 12 14 5 5 | 136 234 | 52794 | 0.092319 |
| 2 1 1 1 | 13 14 5 5 | 137 234 | 52795 | -0.107079 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.115988 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.105272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9088
Printed all single excitations greater than 0.177601
Printed all double excitations greater than 0.091967
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.3990 %
Double Excitation Contribution : 22.6010 %
||T1||/||T2|| : 1.8506
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 | | -0.188111 |
| 1 2 | 2 1 | 157 | | -0.422262 |
| 1 2 | 3 1 | 158 | | 0.267214 |
| 2 1 | 1 4 | 94 | | 0.621338 |
| 2 1 | 2 4 | 95 | | -0.176199 |
| 2 1 | 1 5 | 125 | | 0.217402 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.152343 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.146591 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.145384 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.143555 |
| 4 3 1 1 | 13 5 2 5 | 29 129 | 94367 | -0.096145 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | 0.101897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9250
Printed all single excitations greater than 0.175953
Printed all double excitations greater than 0.095081
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= 0.352606
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.206569 5.621015
2 0.352826 9.600888
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= 0.352826
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.206568 5.620991
2 0.352823 9.600814
Converged root to diff. 0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -124.189014842753863
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3624 %
Double Excitation Contribution : 8.6376 %
||T1||/||T2|| : 3.2523
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 | | 0.886957 |
| 2 1 | 2 5 | 126 | | -0.264359 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 25 30 5 3 | 149 140 | 31563 | 0.070242 |
| 2 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.093364 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.063101 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.071026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9377
Printed all single excitations greater than 0.191167
Printed all double excitations greater than 0.058780
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.1028 %
Double Excitation Contribution : 20.8972 %
||T1||/||T2|| : 1.9456
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 | | -0.262792 |
| 1 2 | 2 1 | 157 | | -0.578359 |
| 1 2 | 3 1 | 158 | | 0.366805 |
| 2 1 | 1 4 | 94 | | -0.457839 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.188416 |
| 2 1 1 1 | 12 14 5 5 | 136 234 | 52794 | 0.092434 |
| 2 1 1 1 | 13 14 5 5 | 137 234 | 52795 | -0.107344 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.115035 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.104366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9096
Printed all single excitations greater than 0.177879
Printed all double excitations greater than 0.091427
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.206568
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207127 5.636204
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.207127
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207125 5.636155
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -124.334713393727128
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5962 %
Double Excitation Contribution : 8.4038 %
||T1||/||T2|| : 3.3014
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 | | 0.888162 |
| 2 1 | 2 5 | 126 | | -0.265146 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 25 30 5 3 | 149 140 | 31563 | 0.069096 |
| 2 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.092105 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.059966 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.068123 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.058343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9402
Printed all single excitations greater than 0.191412
Printed all double excitations greater than 0.057979
*******************************************************************************
--------------------------
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= 0.352308
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1193305868 3.2471504453
2 0.3194164242 8.6917630416
3 0.3451272193 9.3913893647
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.422507689179824
@@ 2 2 -124.222421851784503
@@ 2 3 -124.196711056710626
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0411 %
Double Excitation Contribution (+/-): 0.1654 % / 0.7935 %
||T1||/||T2|| : 10.1630
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 | | 0.912376 |
| 2 1 | 2 5 | 126 | | -0.361261 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.020051 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.022161 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.021794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.199039
Printed all double excitations greater than 0.019585
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6918 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1377 %
Double Excitation Contribution (+/-): 1.6056 % / 6.2566 %
||T1||/||T2|| : 3.4233
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 | | 0.864756 |
| 2 1 | 2 4 | 95 | | -0.306463 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | 0.057977 |
| 2 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | -0.073373 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | 0.080505 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.099453 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.063470 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.068022 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.070949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9384
Printed all single excitations greater than 0.191977
Printed all double excitations greater than 0.056080
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3914 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8204 %
Double Excitation Contribution (+/-): 0.9409 % / 4.2387 %
||T1||/||T2|| : 4.2786
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 | | 0.335073 |
| 1 2 | 2 1 | 157 | | 0.729665 |
| 1 2 | 3 1 | 158 | | -0.485405 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 12 14 5 5 | 136 234 | (-) 52794 | 0.046700 |
| 2 1 1 1 | 13 14 5 5 | 137 234 | (-) 52795 | -0.060594 |
| 1 1 2 1 | 35 14 1 5 | 190 234 | (-) 52848 | 0.053282 |
| 4 1 3 1 | 11 14 1 5 | 221 234 | (-) 52879 | 0.048749 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9441
Printed all single excitations greater than 0.194752
Printed all double excitations greater than 0.045518
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= 0.345127
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119339 3.247376
2 0.319538 8.695069
3 0.345176 9.392729
Converged root to diff. -0.000049 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -124.196661831524025
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0424 %
Double Excitation Contribution (+/-): 0.1651 % / 0.7925 %
||T1||/||T2|| : 10.1699
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 | | 0.912368 |
| 2 1 | 2 5 | 126 | | -0.361290 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.020016 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.022167 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.021799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.199040
Printed all double excitations greater than 0.019572
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1909 %
Double Excitation Contribution (+/-): 1.5910 % / 6.2181 %
||T1||/||T2|| : 3.4359
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 | | 0.864801 |
| 2 1 | 2 4 | 95 | | -0.306482 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | 0.057857 |
| 2 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | -0.073277 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | 0.079854 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.098733 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.063394 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.067960 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.070460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9382
Printed all single excitations greater than 0.192032
Printed all double excitations greater than 0.055889
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8424 %
Double Excitation Contribution (+/-): 0.9358 % / 4.2218 %
||T1||/||T2|| : 4.2882
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 | | 0.334878 |
| 1 2 | 2 1 | 157 | | 0.729700 |
| 1 2 | 3 1 | 158 | | -0.485215 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 12 14 5 5 | 136 234 | (-) 52794 | 0.046617 |
| 2 1 1 1 | 13 14 5 5 | 137 234 | (-) 52795 | -0.060500 |
| 1 1 2 1 | 35 14 1 5 | 190 234 | (-) 52848 | 0.053144 |
| 4 1 3 1 | 11 14 1 5 | 221 234 | (-) 52879 | 0.048594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9440
Printed all single excitations greater than 0.194774
Printed all double excitations greater than 0.045421
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= 0.319538
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119372 3.248282
2 0.319931 8.705752
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= 0.319931
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119372 3.248286
2 0.319932 8.705791
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 -124.221906324383681
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0480 %
Double Excitation Contribution (+/-): 0.1638 % / 0.7882 %
||T1||/||T2|| : 10.2003
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 | | 0.912344 |
| 2 1 | 2 5 | 126 | | -0.361399 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.019856 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.022141 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.021787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.199046
Printed all double excitations greater than 0.019514
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3884 %
Double Excitation Contribution (+/-): 1.5308 % / 6.0808 %
||T1||/||T2|| : 3.4839
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 | | 0.865148 |
| 2 1 | 2 4 | 95 | | -0.306617 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | 0.057525 |
| 2 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | -0.072957 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | 0.077063 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.095902 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.063447 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.068034 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.068213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9379
Printed all single excitations greater than 0.192238
Printed all double excitations greater than 0.055178
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.119372
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119603 3.254560
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.119603
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119603 3.254562
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 -124.422235334719815
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0852 %
Double Excitation Contribution (+/-): 0.1552 % / 0.7596 %
||T1||/||T2|| : 10.4077
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 | | 0.912197 |
| 2 1 | 2 5 | 126 | | -0.362074 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.022011 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.021738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.199083
Printed all double excitations greater than 0.019129
*******************************************************************************
--------------------------
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= 0.390561
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2064107031 5.6167209476
2 0.3523363333 9.5875593374
3 0.3696900303 10.0597774536
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.335427572856872
@@ 3 2 -124.189501942642195
@@ 3 3 -124.172148245654540
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6167 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2916 %
Double Excitation Contribution : 8.7084 %
||T1||/||T2|| : 3.2378
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 | | 0.886581 |
| 3 1 | 2 5 | 126 | | -0.264166 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 30 5 3 | 149 140 | 31563 | 0.070580 |
| 3 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.093741 |
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.071884 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.064045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9375
Printed all single excitations greater than 0.191093
Printed all double excitations greater than 0.059020
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.5344 %
Double Excitation Contribution : 21.4656 %
||T1||/||T2|| : 1.9128
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 | | -0.259988 |
| 1 3 | 2 1 | 173 | | -0.569867 |
| 1 3 | 3 1 | 174 | | 0.362364 |
| 3 1 | 1 4 | 94 | | -0.466469 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.194862 |
| 3 1 1 1 | 12 38 4 5 | 105 258 | 58187 | -0.106777 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.117299 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.106433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9032
Printed all single excitations greater than 0.177239
Printed all double excitations greater than 0.092662
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.2286 %
Double Excitation Contribution : 22.7714 %
||T1||/||T2|| : 1.8416
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 | | -0.189975 |
| 1 3 | 2 1 | 173 | | -0.426074 |
| 1 3 | 3 1 | 174 | | 0.269834 |
| 3 1 | 1 4 | 94 | | 0.616265 |
| 3 1 | 1 5 | 125 | | 0.216459 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.148107 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.152660 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.144438 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.142520 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | 0.102726 |
| 4 1 1 2 | 13 23 5 1 | 77 178 | 101373 | -0.098172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9076
Printed all single excitations greater than 0.175760
Printed all double excitations greater than 0.095439
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= 0.369690
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.206498 5.619106
2 0.352611 9.595022
3 0.370034 10.069141
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= 0.370034
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.206497 5.619068
2 0.352606 9.594901
3 0.370029 10.068992
Converged root to diff. 0.000005 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -124.171809614190366
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3309 %
Double Excitation Contribution : 8.6691 %
||T1||/||T2|| : 3.2458
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 | | 0.886789 |
| 3 1 | 2 5 | 126 | | -0.264270 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 30 5 3 | 149 140 | 31563 | 0.070392 |
| 3 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.093527 |
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.071404 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.063516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9376
Printed all single excitations greater than 0.191134
Printed all double excitations greater than 0.058887
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.8551 %
Double Excitation Contribution : 21.1449 %
||T1||/||T2|| : 1.9311
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 | | -0.261680 |
| 1 3 | 2 1 | 173 | | -0.574539 |
| 1 3 | 3 1 | 174 | | 0.364903 |
| 3 1 | 1 4 | 94 | | -0.461698 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.191275 |
| 3 1 1 1 | 11 38 4 5 | 104 258 | 58186 | 0.092319 |
| 3 1 1 1 | 12 38 4 5 | 105 258 | 58187 | -0.107079 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.115988 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.105272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9088
Printed all single excitations greater than 0.177601
Printed all double excitations greater than 0.091967
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.3990 %
Double Excitation Contribution : 22.6010 %
||T1||/||T2|| : 1.8506
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 | | -0.188111 |
| 1 3 | 2 1 | 173 | | -0.422262 |
| 1 3 | 3 1 | 174 | | 0.267214 |
| 3 1 | 1 4 | 94 | | 0.621338 |
| 3 1 | 2 4 | 95 | | -0.176199 |
| 3 1 | 1 5 | 125 | | 0.217402 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.146591 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.152343 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.145384 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.143555 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | 0.101897 |
| 4 1 1 2 | 13 23 5 1 | 77 178 | 101373 | -0.096145 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9250
Printed all single excitations greater than 0.175953
Printed all double excitations greater than 0.095081
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= 0.352606
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.206569 5.621015
2 0.352826 9.600888
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= 0.352826
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.206568 5.620991
2 0.352823 9.600814
Converged root to diff. 0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -124.189014842753849
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3624 %
Double Excitation Contribution : 8.6376 %
||T1||/||T2|| : 3.2523
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 | | 0.886957 |
| 3 1 | 2 5 | 126 | | -0.264359 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 30 5 3 | 149 140 | 31563 | 0.070242 |
| 3 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.093364 |
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.071026 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.063101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9377
Printed all single excitations greater than 0.191167
Printed all double excitations greater than 0.058780
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.1028 %
Double Excitation Contribution : 20.8972 %
||T1||/||T2|| : 1.9456
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 | | -0.262792 |
| 1 3 | 2 1 | 173 | | -0.578359 |
| 1 3 | 3 1 | 174 | | 0.366805 |
| 3 1 | 1 4 | 94 | | -0.457839 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.188416 |
| 3 1 1 1 | 11 38 4 5 | 104 258 | 58186 | 0.092434 |
| 3 1 1 1 | 12 38 4 5 | 105 258 | 58187 | -0.107344 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.115035 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.104366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9096
Printed all single excitations greater than 0.177879
Printed all double excitations greater than 0.091427
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.206568
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207127 5.636204
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.207127
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207125 5.636155
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -124.334713393727142
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5962 %
Double Excitation Contribution : 8.4038 %
||T1||/||T2|| : 3.3014
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 | | 0.888162 |
| 3 1 | 2 5 | 126 | | -0.265146 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 30 5 3 | 149 140 | 31563 | 0.069096 |
| 3 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.092105 |
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.068123 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.059966 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.058343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9402
Printed all single excitations greater than 0.191412
Printed all double excitations greater than 0.057979
*******************************************************************************
--------------------------
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= 0.352308
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1193305868 3.2471504453
2 0.3194164242 8.6917630416
3 0.3451272193 9.3913893647
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.422507689179824
@@ 3 2 -124.222421851784503
@@ 3 3 -124.196711056710612
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0411 %
Double Excitation Contribution (+/-): 0.1654 % / 0.7935 %
||T1||/||T2|| : 10.1630
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 | | 0.912376 |
| 3 1 | 2 5 | 126 | | -0.361261 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.020051 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.022161 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.021794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.199039
Printed all double excitations greater than 0.019585
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6918 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1377 %
Double Excitation Contribution (+/-): 1.6056 % / 6.2566 %
||T1||/||T2|| : 3.4233
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 | | 0.864756 |
| 3 1 | 2 4 | 95 | | -0.306463 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | 0.057977 |
| 3 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | -0.073373 |
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.099453 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.063470 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.068022 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | -0.080505 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.070949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9384
Printed all single excitations greater than 0.191977
Printed all double excitations greater than 0.056080
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3914 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8204 %
Double Excitation Contribution (+/-): 0.9409 % / 4.2387 %
||T1||/||T2|| : 4.2786
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 | | 0.335073 |
| 1 3 | 2 1 | 173 | | 0.729665 |
| 1 3 | 3 1 | 174 | | -0.485405 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 38 4 5 | 104 258 | (-) 58186 | 0.046700 |
| 3 1 1 1 | 12 38 4 5 | 105 258 | (-) 58187 | -0.060594 |
| 4 1 2 1 | 3 38 1 5 | 158 258 | (-) 58240 | 0.048749 |
| 1 1 3 1 | 18 38 1 5 | 189 258 | (-) 58271 | 0.053282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9441
Printed all single excitations greater than 0.194752
Printed all double excitations greater than 0.045518
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= 0.345127
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119339 3.247376
2 0.319538 8.695069
3 0.345176 9.392729
Converged root to diff. -0.000049 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -124.196661831524025
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0424 %
Double Excitation Contribution (+/-): 0.1651 % / 0.7925 %
||T1||/||T2|| : 10.1699
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 | | 0.912368 |
| 3 1 | 2 5 | 126 | | -0.361290 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.020016 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.022167 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.021799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.199040
Printed all double excitations greater than 0.019572
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1909 %
Double Excitation Contribution (+/-): 1.5910 % / 6.2181 %
||T1||/||T2|| : 3.4359
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 | | 0.864801 |
| 3 1 | 2 4 | 95 | | -0.306482 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | 0.057857 |
| 3 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | -0.073277 |
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.098733 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.063394 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.067960 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | -0.079854 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.070460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9382
Printed all single excitations greater than 0.192032
Printed all double excitations greater than 0.055889
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8424 %
Double Excitation Contribution (+/-): 0.9358 % / 4.2218 %
||T1||/||T2|| : 4.2882
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 | | 0.334878 |
| 1 3 | 2 1 | 173 | | 0.729700 |
| 1 3 | 3 1 | 174 | | -0.485215 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 38 4 5 | 104 258 | (-) 58186 | 0.046617 |
| 3 1 1 1 | 12 38 4 5 | 105 258 | (-) 58187 | -0.060500 |
| 4 1 2 1 | 3 38 1 5 | 158 258 | (-) 58240 | 0.048594 |
| 1 1 3 1 | 18 38 1 5 | 189 258 | (-) 58271 | 0.053144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9440
Printed all single excitations greater than 0.194774
Printed all double excitations greater than 0.045421
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= 0.319538
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119372 3.248282
2 0.319931 8.705752
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= 0.319931
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119372 3.248286
2 0.319932 8.705791
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 -124.221906324383696
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0480 %
Double Excitation Contribution (+/-): 0.1638 % / 0.7882 %
||T1||/||T2|| : 10.2003
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 | | 0.912344 |
| 3 1 | 2 5 | 126 | | -0.361399 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.019856 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.022141 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.021787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.199046
Printed all double excitations greater than 0.019514
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3884 %
Double Excitation Contribution (+/-): 1.5308 % / 6.0808 %
||T1||/||T2|| : 3.4839
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 | | 0.865148 |
| 3 1 | 2 4 | 95 | | -0.306617 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | 0.057525 |
| 3 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | -0.072957 |
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.095902 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.063447 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.068034 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | -0.077063 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.068213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9379
Printed all single excitations greater than 0.192238
Printed all double excitations greater than 0.055178
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.119372
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119603 3.254560
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.119603
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119603 3.254562
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 -124.422235334719815
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0852 %
Double Excitation Contribution (+/-): 0.1552 % / 0.7596 %
||T1||/||T2|| : 10.4077
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 | | 0.912197 |
| 3 1 | 2 5 | 126 | | -0.362074 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.022011 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.021738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.199083
Printed all double excitations greater than 0.019129
*******************************************************************************
--------------------------
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= 0.416646
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2530873304 6.8868565862
2 0.2560283452 6.9668856712
3 0.3666615019 9.9773670029
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.288750945574961
@@ 4 2 -124.285809930727027
@@ 4 3 -124.175176774084179
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.6118 %
Double Excitation Contribution : 18.3882 %
||T1||/||T2|| : 2.1067
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 | | 0.605262 |
| 2 3 | 2 1 | 113 | | -0.190125 |
| 3 2 | 1 1 | 81 | | 0.605262 |
| 3 2 | 2 1 | 82 | | -0.190125 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | -0.091693 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.098585 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.108950 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.108950 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.113433 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.113433 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | -0.091693 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | 0.098585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9438
Printed all single excitations greater than 0.180678
Printed all double excitations greater than 0.085763
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.9341 %
Double Excitation Contribution : 17.0659 %
||T1||/||T2|| : 2.2045
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 | | -0.610467 |
| 2 3 | 2 1 | 113 | | 0.190732 |
| 3 2 | 1 1 | 81 | | 0.610467 |
| 3 2 | 2 1 | 82 | | -0.190732 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | -0.092789 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.099364 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.108308 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.108308 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.108308 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.108308 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | 0.092789 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | -0.099364 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9497
Printed all single excitations greater than 0.182136
Printed all double excitations greater than 0.082622
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.7888 %
Double Excitation Contribution : 92.2112 %
||T1||/||T2|| : 0.2906
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 | | 0.069104 |
| 3 2 | 1 1 | 81 | | 0.069104 |
| 4 1 | 1 5 | 65 | | -0.239285 |
| 4 1 | 2 5 | 66 | | -0.091169 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.835348 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.294144 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.294144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.055817
Printed all double excitations greater than 0.192053
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= 0.366662
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.253992 6.911471
2 0.256884 6.990157
3 0.368001 10.013826
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= 0.368001
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.253966 6.910758
2 0.256858 6.989466
3 0.367966 10.012872
Converged root to diff. 0.000035 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -124.173871981903005
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.0430 %
Double Excitation Contribution : 17.9570 %
||T1||/||T2|| : 2.1375
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 | | 0.607001 |
| 2 3 | 2 1 | 113 | | -0.190159 |
| 3 2 | 1 1 | 81 | | 0.607001 |
| 3 2 | 2 1 | 82 | | -0.190159 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | -0.090390 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.097544 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.106580 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.106580 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.111187 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.111187 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | -0.090390 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | 0.097544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9445
Printed all single excitations greater than 0.181155
Printed all double excitations greater than 0.084751
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.3668 %
Double Excitation Contribution : 16.6332 %
||T1||/||T2|| : 2.2388
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 | | -0.612206 |
| 2 3 | 2 1 | 113 | | 0.190727 |
| 3 2 | 1 1 | 81 | | 0.612206 |
| 3 2 | 2 1 | 82 | | -0.190727 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | -0.091515 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.098345 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.105810 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.105810 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.105810 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.105810 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | 0.091515 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | -0.098345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9504
Printed all single excitations greater than 0.182611
Printed all double excitations greater than 0.081568
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0129 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.9074 %
Double Excitation Contribution : 92.0926 %
||T1||/||T2|| : 0.2930
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 | | 0.069589 |
| 3 2 | 1 1 | 81 | | 0.069589 |
| 4 1 | 1 5 | 65 | | -0.241335 |
| 4 1 | 2 5 | 66 | | -0.091603 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.834645 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.294307 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.294307 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.056240
Printed all double excitations greater than 0.191930
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= 0.256858
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.255753 6.959391
2 0.258549 7.035471
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= 0.258549
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.255725 6.958634
2 0.258521 7.034711
Converged root to diff. 0.000028 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.283317401501478
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.8859 %
Double Excitation Contribution : 17.1141 %
||T1||/||T2|| : 2.2007
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 | | 0.610398 |
| 2 3 | 2 1 | 113 | | -0.190195 |
| 3 2 | 1 1 | 81 | | 0.610398 |
| 3 2 | 2 1 | 82 | | -0.190195 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | -0.087746 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.095427 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.101916 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.101916 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.106749 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.106749 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | -0.087746 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | 0.095427 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9459
Printed all single excitations greater than 0.182083
Printed all double excitations greater than 0.082738
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.2112 %
Double Excitation Contribution : 15.7888 %
||T1||/||T2|| : 2.3095
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 | | -0.615575 |
| 2 3 | 2 1 | 113 | | 0.190749 |
| 3 2 | 1 1 | 81 | | 0.615575 |
| 3 2 | 2 1 | 82 | | -0.190749 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | -0.088926 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.096258 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.100906 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.100906 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.100906 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.100906 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | 0.088926 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | -0.096258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9517
Printed all single excitations greater than 0.183533
Printed all double excitations greater than 0.079470
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.255725
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.255769 6.959828
Converged root to diff. -0.000044 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.286069303735943
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.9045 %
Double Excitation Contribution : 17.0955 %
||T1||/||T2|| : 2.2022
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 | | 0.610467 |
| 2 3 | 2 1 | 113 | | -0.190217 |
| 3 2 | 1 1 | 81 | | 0.610467 |
| 3 2 | 2 1 | 82 | | -0.190217 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | -0.087713 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.095385 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.101813 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.101813 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.106646 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.106646 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | -0.087713 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | 0.095385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9459
Printed all single excitations greater than 0.182104
Printed all double excitations greater than 0.082693
*******************************************************************************
--------------------------
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= 0.398636
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2522780814 6.8648358003
2 0.2542468643 6.9184091094
3 0.3305915856 8.9958546519
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.289560194588802
@@ 4 2 -124.287591411645295
@@ 4 3 -124.211246690392358
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6094 %
Double Excitation Contribution (+/-): 1.8138 % / 4.5768 %
||T1||/||T2|| : 3.8273
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 | | 0.647858 |
| 2 3 | 2 1 | 113 | | -0.199965 |
| 3 2 | 1 1 | 81 | | 0.647858 |
| 3 2 | 2 1 | 82 | | -0.199965 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.051970 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.052869 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.051285 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.051285 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.055697 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.055697 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.051970 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.052869 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.193504
Printed all double excitations greater than 0.050559
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9184 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8165 %
Double Excitation Contribution (+/-): 1.8868 % / 5.2967 %
||T1||/||T2|| : 3.5946
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 | | -0.645870 |
| 2 3 | 2 1 | 113 | | 0.200915 |
| 3 2 | 1 1 | 81 | | 0.645870 |
| 3 2 | 2 1 | 82 | | -0.200915 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.058442 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.059259 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.059259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.192683
Printed all double excitations greater than 0.053604
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.1400 %
Double Excitation Contribution (+/-): 7.9399 % / 84.9201 %
||T1||/||T2|| : 0.2773
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 | | -0.179679 |
| 3 2 | 1 1 | 81 | | 0.179679 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 5 | 94 125 | (+) 28118 | 0.235158 |
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.778280 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.296292 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.296292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9493
Printed all single excitations greater than 0.053442
Printed all double excitations greater than 0.192728
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= 0.330592
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.253242 6.891070
2 0.255344 6.948276
3 0.333017 9.061866
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= 0.333017
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.253203 6.890010
2 0.255301 6.947094
3 0.332934 9.059603
Converged root to diff. 0.000083 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -124.208903966218571
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8401 %
Double Excitation Contribution (+/-): 1.7548 % / 4.4051 %
||T1||/||T2|| : 3.9031
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 | | 0.648844 |
| 2 3 | 2 1 | 113 | | -0.199544 |
| 3 2 | 1 1 | 81 | | 0.648844 |
| 3 2 | 2 1 | 82 | | -0.199544 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.051125 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.052104 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.053838 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.053838 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.051125 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.052104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.193742
Printed all double excitations greater than 0.049638
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0715 %
Double Excitation Contribution (+/-): 1.8233 % / 5.1052 %
||T1||/||T2|| : 3.6651
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 | | -0.646950 |
| 2 3 | 2 1 | 113 | | 0.200538 |
| 3 2 | 1 1 | 81 | | 0.646950 |
| 3 2 | 2 1 | 82 | | -0.200538 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.057094 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.057540 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.057540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.192947
Printed all double excitations greater than 0.052644
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.1599 %
Double Excitation Contribution (+/-): 7.7564 % / 85.0838 %
||T1||/||T2|| : 0.2777
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 | | -0.180036 |
| 3 2 | 1 1 | 81 | | 0.180036 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 5 | 94 125 | (+) 28118 | 0.232218 |
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.779708 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.297129 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.297129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9504
Printed all single excitations greater than 0.053516
Printed all double excitations greater than 0.192707
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= 0.255301
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.254205 6.917274
2 0.256440 6.978076
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= 0.256440
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.254217 6.917605
2 0.256419 6.977512
Converged root to diff. 0.000021 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.285419435854138
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0773 %
Double Excitation Contribution (+/-): 1.6944 % / 4.2283 %
||T1||/||T2|| : 3.9855
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 | | 0.649839 |
| 2 3 | 2 1 | 113 | | -0.199167 |
| 3 2 | 1 1 | 81 | | 0.649839 |
| 3 2 | 2 1 | 82 | | -0.199167 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.050250 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.051257 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.051919 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.051919 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.050250 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.051257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.193987
Printed all double excitations greater than 0.048673
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3300 %
Double Excitation Contribution (+/-): 1.7594 % / 4.9106 %
||T1||/||T2|| : 3.7406
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 | | -0.648051 |
| 2 3 | 2 1 | 113 | | 0.200136 |
| 3 2 | 1 1 | 81 | | 0.648051 |
| 3 2 | 2 1 | 82 | | -0.200136 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.055768 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.055765 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.055765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.193215
Printed all double excitations greater than 0.051653
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.254217
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.254194 6.916959
Converged root to diff. 0.000024 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.287644719056360
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9170 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0773 %
Double Excitation Contribution (+/-): 1.6944 % / 4.2283 %
||T1||/||T2|| : 3.9855
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 | | 0.649839 |
| 2 3 | 2 1 | 113 | | -0.199167 |
| 3 2 | 1 1 | 81 | | 0.649839 |
| 3 2 | 2 1 | 82 | | -0.199167 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.050250 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.051257 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.051919 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.051919 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.050250 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.051257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.193987
Printed all double excitations greater than 0.048673
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -124.0797962447
Total MP2 energy: -124.5123135985
Total CC2 energy: -124.5234357294
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2426676 | 6.60332 | 53259.383 | 90.66 |
| ^1A1 | 2 | 0.2459355 | 6.69224 | 53976.599 | 88.47 |
| ^1A1 | 3 | 0.3412487 | 9.28585 | 74895.427 | 95.14 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2351041 | 6.39751 | 51599.389 | 96.52 |
| ^3A1 | 2 | 0.2406888 | 6.54948 | 52825.083 | 96.28 |
| ^3A1 | 3 | 0.2547709 | 6.93267 | 55915.758 | 99.18 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2044415 | 5.56314 | 44869.728 | 94.89 |
| ^1B1 | 2 | 0.3571732 | 9.71918 | 78390.455 | 91.54 |
| ^1B1 | 3 | 0.3822431 | 10.40136 | 83892.666 | 92.12 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1102189 | 2.99921 | 24190.246 | 99.47 |
| ^3B1 | 2 | 0.3251162 | 8.84686 | 71354.762 | 97.14 |
| ^3B1 | 3 | 0.3451492 | 9.39199 | 75751.486 | 97.24 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2044415 | 5.56314 | 44869.728 | 94.89 |
| ^1B2 | 2 | 0.3571732 | 9.71918 | 78390.455 | 91.54 |
| ^1B2 | 3 | 0.3822431 | 10.40136 | 83892.666 | 92.12 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1102189 | 2.99921 | 24190.246 | 99.47 |
| ^3B2 | 2 | 0.3251162 | 8.84686 | 71354.762 | 97.14 |
| ^3B2 | 3 | 0.3451492 | 9.39199 | 75751.486 | 97.24 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2426675 | 6.60332 | 53259.351 | 88.91 |
| ^1A2 | 2 | 0.2443508 | 6.64912 | 53628.808 | 89.56 |
| ^1A2 | 3 | 0.4785915 | 13.02314 | 105038.684 | 89.38 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2406890 | 6.54948 | 52825.122 | 96.28 |
| ^3A2 | 2 | 0.2440534 | 6.64103 | 53563.522 | 96.03 |
| ^3A2 | 3 | 0.4792202 | 13.04024 | 105176.675 | 95.81 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.2807681232
2 ^1A1 -124.2775002442
3 ^1A1 -124.1821870511
1 ^3A1 -124.2883316123
2 ^3A1 -124.2827469395
3 ^3A1 -124.2686647878
1 ^1B1 -124.3189942060
2 ^1B1 -124.1662625304
3 ^1B1 -124.1411926163
1 ^3B1 -124.4132168589
2 ^3B1 -124.1983195088
3 ^3B1 -124.1782865611
1 ^1B2 -124.3189942060
2 ^1B2 -124.1662625304
3 ^1B2 -124.1411926163
1 ^3B2 -124.4132168589
2 ^3B2 -124.1983195088
3 ^3B2 -124.1782865611
1 ^1A2 -124.2807682674
2 ^1A2 -124.2790848990
3 ^1A2 -124.0448442650
1 ^3A2 -124.2827467605
2 ^3A2 -124.2793823614
3 ^3A2 -124.0442155315
Total SCF energy: -124.0797962447
Total RSTAR energy: -124.5234357294
Total CCSD energy: -124.5222872751
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2765633 | 7.52567 | 60698.624 | 92.02 |
| ^1A1 | 2 | 0.2951163 | 8.03052 | 64770.534 | 92.71 |
| ^1A1 | 3 | 0.3550929 | 9.66257 | 77933.882 | 91.82 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2583524 | 7.03013 | 56701.790 | 98.95 |
| ^3A1 | 2 | 0.2637149 | 7.17605 | 57878.721 | 97.60 |
| ^3A1 | 3 | 0.2721528 | 7.40565 | 59730.627 | 97.32 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2099413 | 5.71279 | 46076.798 | 93.68 |
| ^1B1 | 2 | 0.3657347 | 9.95215 | 80269.496 | 91.29 |
| ^1B1 | 3 | 0.3905606 | 10.62769 | 85718.141 | 88.72 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1176183 | 3.20056 | 25814.236 | 99.36 |
| ^3B1 | 2 | 0.3351093 | 9.11879 | 73547.989 | 97.21 |
| ^3B1 | 3 | 0.3523078 | 9.58678 | 77322.614 | 97.61 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2099413 | 5.71279 | 46076.798 | 93.68 |
| ^1B2 | 2 | 0.3657347 | 9.95215 | 80269.496 | 91.29 |
| ^1B2 | 3 | 0.3905606 | 10.62769 | 85718.141 | 88.72 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1176183 | 3.20056 | 25814.236 | 99.36 |
| ^3B2 | 2 | 0.3351093 | 9.11879 | 73547.989 | 97.21 |
| ^3B2 | 3 | 0.3523078 | 9.58678 | 77322.614 | 97.61 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2765642 | 7.52570 | 60698.829 | 91.17 |
| ^1A2 | 2 | 0.2789006 | 7.58927 | 61211.602 | 92.49 |
| ^1A2 | 3 | 0.4166460 | 11.33751 | 91443.222 | 13.64 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2721520 | 7.40563 | 59730.453 | 97.32 |
| ^3A2 | 2 | 0.2762291 | 7.51658 | 60625.286 | 96.86 |
| ^3A2 | 3 | 0.3986357 | 10.84743 | 87490.414 | 6.30 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.2457239933
2 ^1A1 -124.2271710039
3 ^1A1 -124.1671943765
1 ^3A1 -124.2639349085
2 ^3A1 -124.2585724137
3 ^3A1 -124.2501345101
1 ^1B1 -124.3123459363
2 ^1B1 -124.1565525358
3 ^1B1 -124.1317266855
1 ^3B1 -124.4046689591
2 ^3B1 -124.1871779773
3 ^3B1 -124.1699795199
1 ^1B2 -124.3123459363
2 ^1B2 -124.1565525358
3 ^1B2 -124.1317266855
1 ^3B2 -124.4046689591
2 ^3B2 -124.1871779773
3 ^3B2 -124.1699795199
1 ^1A2 -124.2457230574
2 ^1A2 -124.2433866914
3 ^1A2 -124.1056412951
1 ^3A2 -124.2501353059
2 ^3A2 -124.2460581459
3 ^3A2 -124.1236516146
Total SCF energy: -124.0797962447
Total RSTAR energy: -124.5222872751
Total CC3 energy: -124.5418382760
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2557669 | 6.95977 | 56134.355 | 85.07 |
| ^1A1 | 2 | 0.2659252 | 7.23619 | 58363.837 | 82.80 |
| ^1A1 | 3 | 0.3446287 | 9.37783 | 75637.266 | 88.47 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2481647 | 6.75291 | 54465.866 | 94.40 |
| ^3A1 | 2 | 0.2541867 | 6.91677 | 55787.522 | 94.08 |
| ^3A1 | 3 | 0.2552418 | 6.94548 | 56019.108 | 98.48 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2071249 | 5.63615 | 45458.657 | 91.60 |
| ^1B1 | 2 | 0.3528234 | 9.60081 | 77435.792 | 79.10 |
| ^1B1 | 3 | 0.3700287 | 10.06899 | 81211.903 | 77.40 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1196029 | 3.25456 | 26249.811 | 99.09 |
| ^3B1 | 2 | 0.3199320 | 8.70579 | 70216.946 | 92.39 |
| ^3B1 | 3 | 0.3451764 | 9.39273 | 75757.472 | 94.84 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2071249 | 5.63615 | 45458.657 | 91.60 |
| ^1B2 | 2 | 0.3528234 | 9.60081 | 77435.792 | 79.10 |
| ^1B2 | 3 | 0.3700287 | 10.06899 | 81211.903 | 77.40 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1196029 | 3.25456 | 26249.811 | 99.09 |
| ^3B2 | 2 | 0.3199320 | 8.70579 | 70216.946 | 92.39 |
| ^3B2 | 3 | 0.3451764 | 9.39273 | 75757.472 | 94.84 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2557690 | 6.95983 | 56134.800 | 82.90 |
| ^1A2 | 2 | 0.2585209 | 7.03471 | 56738.773 | 84.21 |
| ^1A2 | 3 | 0.3679663 | 10.01287 | 80759.266 | 7.91 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2541936 | 6.91696 | 55789.037 | 94.08 |
| ^3A2 | 2 | 0.2564188 | 6.97751 | 56277.430 | 93.33 |
| ^3A2 | 3 | 0.3329343 | 9.05960 | 73070.634 | 7.16 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.2860713311
2 ^1A1 -124.2759130660
3 ^1A1 -124.1972095326
1 ^3A1 -124.2936735285
2 ^3A1 -124.2876516220
3 ^3A1 -124.2865964357
1 ^1B1 -124.3347133937
2 ^1B1 -124.1890148428
3 ^1B1 -124.1718096142
1 ^3B1 -124.4222353347
2 ^3B1 -124.2219063244
3 ^3B1 -124.1966618315
1 ^1B2 -124.3347133937
2 ^1B2 -124.1890148428
3 ^1B2 -124.1718096142
1 ^3B2 -124.4222353347
2 ^3B2 -124.2219063244
3 ^3B2 -124.1966618315
1 ^1A2 -124.2860693037
2 ^1A2 -124.2833174015
3 ^1A2 -124.1738719819
1 ^3A2 -124.2876447191
2 ^3A2 -124.2854194359
3 ^3A2 -124.2089039662
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 131034.590 33037.464
Date and time (Linux) : Wed Jan 22 19:07:07 2020
Host name : nazare070.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 36 hours 24 minutes 2 seconds
Total wall time used in DALTON: 9 hours 10 minutes 40 seconds
Date and time (Linux) : Wed Jan 22 19:07:07 2020
Host name : nazare070.cluster
Reference in New Issue Copy Permalink