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

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Jan 22 13:39:52 2020
Host name : nazare089.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/BF/QZ-FC
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
.FREEZE
2 0
*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 0.14 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 4.62 seconds
Total CPU time used in HERMIT: 4.95 seconds
Total wall time used in HERMIT: 1.25 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 13:39:53 2020
Host name : nazare089.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
-Implicit frozen core calculation
-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 1.20 seconds
WALL time used in FORMSUP is 0.61 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 : 2.589 0.962
.-----------------------------------.
| --- 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 13:39:54 2020
Host name : nazare089.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 : 2.69 seconds
Total wall time used in SIRIUS : 0.99 seconds
Date and time (Linux) : Wed Jan 22 13:39:54 2020
Host name : nazare089.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 *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.2667
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.8022
In total frozen-core per symmetry-class: 2 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 227
Number of t2 amplitudes : 59043
Total number of amplitudes in ccsd : 59270
Iter. 1: Coupled cluster MP2 energy : -124.4458369783212532
Iter. 1: Coupled cluster CC2 energy : -124.4452507708139706
Iter. 2: Coupled cluster CC2 energy : -124.4520656600318205
Iter. 3: Coupled cluster CC2 energy : -124.4557244379291490
Iter. 4: Coupled cluster CC2 energy : -124.4564519871362194
Iter. 5: Coupled cluster CC2 energy : -124.4565958630098805
Iter. 6: Coupled cluster CC2 energy : -124.4566842562075806
Iter. 7: Coupled cluster CC2 energy : -124.4567097074293827
Iter. 8: Coupled cluster CC2 energy : -124.4567039075540862
Iter. 9: Coupled cluster CC2 energy : -124.4567032929649457
Iter. 10: Coupled cluster CC2 energy : -124.4567027180699483
Iter. 11: Coupled cluster CC2 energy : -124.4567024938877893
Iter. 12: Coupled cluster CC2 energy : -124.4567021705657197
Iter. 13: Coupled cluster CC2 energy : -124.4567020209011901
Iter. 14: Coupled cluster CC2 energy : -124.4567019180617251
Iter. 15: Coupled cluster CC2 energy : -124.4567018851221434
Iter. 16: Coupled cluster CC2 energy : -124.4567018780145276
CC2 energy converged to within 0.10D-07 is -124.456701878015
Final 2-norm of the CC vector function: 1.14260235D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0797962447
Total MP2 energy: -124.4458369783
Total CC2 energy: -124.4567018780
+--------------------------------------------+
! 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: 59270
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.111
Start vector guessed from diagonal
... selected element no.112
Start vector guessed from diagonal
... selected element no.166
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2429873752 6.6120228234
2 0.2462952485 6.7020346363
3 0.3413258063 9.2879476564
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.213714502861961
@@ 1 2 -124.210406629505243
@@ 1 3 -124.115376071698435
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6120 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6745 %
Double Excitation Contribution : 9.3255 %
||T1||/||T2|| : 3.1182
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 | 166 | | 0.642295 |
| 2 2 | 2 1 | 167 | | -0.191197 |
| 3 3 | 1 1 | 197 | | -0.642205 |
| 3 3 | 2 1 | 198 | | 0.191169 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 2 | 166 58 | 13753 | -0.062924 |
| 2 1 2 1 | 1 3 1 3 | 166 113 | 13808 | 0.062904 |
| 3 1 3 1 | 1 3 1 2 | 197 58 | 19364 | 0.062918 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | 19419 | -0.062894 |
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.097445 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.097431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.190446
Printed all double excitations greater than 0.061076
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7020 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.4863 %
Double Excitation Contribution : 11.5137 %
||T1||/||T2|| : 2.7722
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 | 166 | | 0.616589 |
| 3 3 | 1 1 | 197 | | 0.616626 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.094976 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.160285 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.094982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8967
Printed all single excitations greater than 0.188134
Printed all double excitations greater than 0.067864
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1534 %
Double Excitation Contribution : 4.8466 %
||T1||/||T2|| : 4.4309
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.611269 |
| 1 1 | 2 3 | 112 | | 0.656949 |
| 1 1 | 3 3 | 113 | | -0.262190 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.044081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9359
Printed all single excitations greater than 0.195093
Printed all double excitations greater than 0.044030
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118313
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.111
Start vector guessed from diagonal
... selected element no.112
Start vector guessed from diagonal
... selected element no.166
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2354015630 6.4056023757
2 0.2409982536 6.5578960737
3 0.2550712762 6.9408424973
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.221300314969056
@@ 1 2 -124.215703624376673
@@ 1 3 -124.201630601825372
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5267 %
Double Excitation Contribution (+/-): 1.7666 % / 1.7068 %
||T1||/||T2|| : 5.2717
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 | 166 | | 0.660412 |
| 3 3 | 1 1 | 197 | | 0.660333 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.075441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9369
Printed all single excitations greater than 0.196496
Printed all double excitations greater than 0.037274
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5579 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2870 %
Double Excitation Contribution (+/-): 1.1269 % / 2.5861 %
||T1||/||T2|| : 5.0924
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 | 166 | | 0.661673 |
| 3 3 | 1 1 | 197 | | -0.661669 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | -0.084118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9395
Printed all single excitations greater than 0.196252
Printed all double excitations greater than 0.038538
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1832 %
Double Excitation Contribution (+/-): 0.2476 % / 0.5692 %
||T1||/||T2|| : 11.0197
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.298366 |
| 1 1 | 2 3 | 112 | | 0.752620 |
| 1 1 | 3 3 | 113 | | -0.559307 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 9 2 1 | 57 9 | (-) 1605 | 0.003907 |
| 1 1 1 1 | 2 1 2 2 | 57 56 | (-) 1652 | 0.005933 |
| 1 1 1 1 | 2 1 3 2 | 112 56 | (-) 6272 | 0.006743 |
| 1 1 1 1 | 3 1 3 2 | 113 56 | (+) 6384 | -0.005896 |
| 1 1 1 1 | 3 1 3 2 | 113 56 | (-) 6384 | -0.004778 |
| 1 1 1 1 | 3 2 2 2 | 58 57 | (-) 1710 | 0.011900 |
| 1 1 1 1 | 8 2 2 2 | 63 57 | (-) 2010 | 0.009258 |
| 1 1 1 1 | 2 2 3 2 | 112 57 | (-) 6273 | 0.009680 |
| 1 1 1 1 | 3 2 3 2 | 113 57 | (+) 6385 | -0.009033 |
| 1 1 1 1 | 3 2 3 2 | 113 57 | (-) 6385 | -0.014403 |
| 1 1 1 1 | 6 2 3 2 | 116 57 | (-) 6727 | 0.004143 |
| 1 1 1 1 | 8 2 3 2 | 118 57 | (+) 6960 | -0.004330 |
| 1 1 1 1 | 8 2 3 2 | 118 57 | (-) 6960 | -0.005780 |
| 1 1 1 1 | 15 2 3 2 | 125 57 | (-) 7807 | 0.004014 |
| 1 1 1 1 | 8 3 2 2 | 63 58 | (-) 2011 | -0.005095 |
| 1 1 1 1 | 2 3 3 2 | 112 58 | (-) 6274 | -0.004581 |
| 1 1 1 1 | 3 3 3 2 | 113 58 | (-) 6386 | 0.005486 |
| 1 1 1 1 | 6 3 3 2 | 116 58 | (-) 6728 | -0.003889 |
| 1 1 1 1 | 8 3 3 2 | 118 58 | (+) 6961 | 0.004203 |
| 1 1 1 1 | 15 3 3 2 | 125 58 | (-) 7808 | -0.005520 |
| 1 1 1 1 | 22 3 3 2 | 132 58 | (-) 8704 | -0.004684 |
| 1 1 1 1 | 3 5 3 2 | 113 60 | (-) 6388 | -0.003720 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.012039 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | 0.004405 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.005826 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | 0.006401 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.005683 |
| 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | -0.007521 |
| 1 1 1 1 | 11 2 3 3 | 121 112 | (-) 7372 | 0.005799 |
| 1 1 1 1 | 13 2 3 3 | 123 112 | (-) 7615 | 0.003797 |
| 1 1 1 1 | 15 2 3 3 | 125 112 | (-) 7862 | -0.003898 |
| 1 1 1 1 | 5 3 3 3 | 115 113 | (-) 6668 | -0.005804 |
| 1 1 1 1 | 13 3 3 3 | 123 113 | (-) 7616 | -0.007499 |
| 2 1 2 1 | 1 1 1 2 | 166 56 | (+) 13751 | 0.007319 |
| 2 1 2 1 | 1 1 1 2 | 166 56 | (-) 13751 | 0.006244 |
| 2 1 2 1 | 1 2 1 2 | 166 57 | (+) 13752 | 0.015913 |
| 2 1 2 1 | 1 2 1 2 | 166 57 | (-) 13752 | 0.017131 |
| 2 1 2 1 | 2 2 1 2 | 167 57 | (+) 13918 | -0.003964 |
| 2 1 2 1 | 2 2 1 2 | 167 57 | (-) 13918 | -0.004659 |
| 2 1 2 1 | 3 2 1 2 | 168 57 | (+) 14085 | -0.007260 |
| 2 1 2 1 | 3 2 1 2 | 168 57 | (-) 14085 | -0.008212 |
| 2 1 2 1 | 5 2 1 2 | 170 57 | (+) 14422 | -0.007557 |
| 2 1 2 1 | 5 2 1 2 | 170 57 | (-) 14422 | -0.008242 |
| 2 1 2 1 | 6 2 1 2 | 171 57 | (+) 14592 | -0.003739 |
| 2 1 2 1 | 6 2 1 2 | 171 57 | (-) 14592 | -0.003975 |
| 2 1 2 1 | 11 2 1 2 | 176 57 | (+) 15457 | -0.003676 |
| 2 1 2 1 | 11 2 1 2 | 176 57 | (-) 15457 | -0.004004 |
| 2 1 2 1 | 1 3 1 2 | 166 58 | (+) 13753 | -0.011187 |
| 2 1 2 1 | 1 3 1 2 | 166 58 | (-) 13753 | -0.008821 |
| 2 1 2 1 | 3 3 1 2 | 168 58 | (+) 14086 | 0.004428 |
| 2 1 2 1 | 3 3 1 2 | 168 58 | (-) 14086 | 0.005082 |
| 2 1 2 1 | 5 3 1 2 | 170 58 | (+) 14423 | 0.004501 |
| 2 1 2 1 | 5 3 1 2 | 170 58 | (-) 14423 | 0.004828 |
| 2 1 2 1 | 2 2 1 3 | 167 112 | (-) 13973 | -0.003728 |
| 2 1 2 1 | 1 3 1 3 | 166 113 | (-) 13808 | -0.004407 |
| 2 1 2 1 | 5 3 1 3 | 170 113 | (-) 14478 | 0.004348 |
| 2 1 2 1 | 1 5 1 3 | 166 115 | (-) 13810 | -0.003674 |
| 2 1 2 1 | 5 8 1 3 | 170 118 | (-) 14483 | 0.004099 |
| 2 1 2 1 | 1 15 1 3 | 166 125 | (-) 13820 | 0.004256 |
| 3 1 3 1 | 1 1 1 2 | 197 56 | (+) 19362 | 0.007319 |
| 3 1 3 1 | 1 1 1 2 | 197 56 | (-) 19362 | 0.006244 |
| 3 1 3 1 | 1 2 1 2 | 197 57 | (+) 19363 | 0.015913 |
| 3 1 3 1 | 1 2 1 2 | 197 57 | (-) 19363 | 0.017131 |
| 3 1 3 1 | 2 2 1 2 | 198 57 | (+) 19560 | -0.003964 |
| 3 1 3 1 | 2 2 1 2 | 198 57 | (-) 19560 | -0.004659 |
| 3 1 3 1 | 3 2 1 2 | 199 57 | (+) 19758 | -0.007260 |
| 3 1 3 1 | 3 2 1 2 | 199 57 | (-) 19758 | -0.008212 |
| 3 1 3 1 | 5 2 1 2 | 201 57 | (+) 20157 | -0.007557 |
| 3 1 3 1 | 5 2 1 2 | 201 57 | (-) 20157 | -0.008242 |
| 3 1 3 1 | 6 2 1 2 | 202 57 | (+) 20358 | -0.003739 |
| 3 1 3 1 | 6 2 1 2 | 202 57 | (-) 20358 | -0.003975 |
| 3 1 3 1 | 11 2 1 2 | 207 57 | (+) 21378 | 0.003676 |
| 3 1 3 1 | 11 2 1 2 | 207 57 | (-) 21378 | 0.004004 |
| 3 1 3 1 | 1 3 1 2 | 197 58 | (+) 19364 | -0.011188 |
| 3 1 3 1 | 1 3 1 2 | 197 58 | (-) 19364 | -0.008821 |
| 3 1 3 1 | 3 3 1 2 | 199 58 | (+) 19759 | 0.004429 |
| 3 1 3 1 | 3 3 1 2 | 199 58 | (-) 19759 | 0.005082 |
| 3 1 3 1 | 5 3 1 2 | 201 58 | (+) 20158 | 0.004501 |
| 3 1 3 1 | 5 3 1 2 | 201 58 | (-) 20158 | 0.004828 |
| 3 1 3 1 | 2 2 1 3 | 198 112 | (-) 19615 | -0.003728 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | (-) 19419 | -0.004407 |
| 3 1 3 1 | 5 3 1 3 | 201 113 | (-) 20213 | 0.004348 |
| 3 1 3 1 | 1 5 1 3 | 197 115 | (-) 19421 | -0.003674 |
| 3 1 3 1 | 5 8 1 3 | 201 118 | (-) 20218 | 0.004099 |
| 3 1 3 1 | 1 15 1 3 | 197 125 | (-) 19431 | 0.004256 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.005253 |
| 2 2 1 1 | 1 1 3 2 | 63 32 | (-) 27863 | -0.006288 |
| 2 2 1 1 | 3 1 3 2 | 65 32 | (-) 27990 | 0.005608 |
| 2 2 1 1 | 6 1 3 2 | 68 32 | (-) 28188 | 0.003901 |
| 2 2 1 1 | 1 2 3 2 | 63 33 | (-) 27864 | 0.004429 |
| 2 2 1 1 | 1 6 3 2 | 63 37 | (-) 27868 | 0.003730 |
| 2 2 1 1 | 3 1 3 3 | 65 63 | (-) 28021 | 0.008170 |
| 2 2 1 1 | 6 1 3 3 | 68 63 | (-) 28219 | 0.005125 |
| 1 2 2 1 | 2 1 1 3 | 95 63 | (-) 30406 | -0.005024 |
| 3 3 1 1 | 1 1 3 2 | 63 32 | (-) 41393 | -0.006288 |
| 3 3 1 1 | 3 1 3 2 | 65 32 | (-) 41520 | 0.005608 |
| 3 3 1 1 | 6 1 3 2 | 68 32 | (-) 41718 | 0.003901 |
| 3 3 1 1 | 1 2 3 2 | 63 33 | (-) 41394 | 0.004429 |
| 3 3 1 1 | 1 6 3 2 | 63 37 | (-) 41398 | 0.003730 |
| 3 3 1 1 | 3 1 3 3 | 65 63 | (-) 41551 | 0.008170 |
| 3 3 1 1 | 6 1 3 3 | 68 63 | (-) 41749 | 0.005125 |
| 1 3 3 1 | 2 1 1 3 | 111 63 | (-) 45576 | -0.005024 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.199182
Printed all double excitations greater than 0.003615
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no. 64
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2052709585 5.5857069184
2 0.3573097942 9.7228940924
3 0.3833805940 10.4323166420
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.251430919533021
@@ 2 2 -124.099392083798321
@@ 2 3 -124.073321284014725
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8740 %
Double Excitation Contribution : 5.1260 %
||T1||/||T2|| : 4.3021
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | -0.218341 |
| 2 1 | 1 3 | 63 | | 0.899901 |
| 2 1 | 2 3 | 64 | | -0.262714 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 12 44 2 1 | 43 44 | 7095 | 0.053202 |
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.059501 |
| 1 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.063285 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.067887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.194807
Printed all double excitations greater than 0.045281
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5390 %
Double Excitation Contribution : 8.4610 %
||T1||/||T2|| : 3.2892
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 | 94 | | -0.276288 |
| 1 2 | 2 1 | 95 | | -0.798518 |
| 1 2 | 3 1 | 96 | | 0.354694 |
| 2 1 | 1 2 | 32 | | -0.223262 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 3 3 | 76 131 | 21396 | 0.062382 |
| 2 1 1 1 | 20 22 1 3 | 20 132 | 21504 | 0.107234 |
| 2 1 1 1 | 20 22 2 3 | 51 132 | 21535 | 0.089151 |
| 1 1 2 1 | 38 21 1 3 | 131 131 | 21451 | -0.073496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.191352
Printed all double excitations greater than 0.058176
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1519 %
Double Excitation Contribution : 7.8481 %
||T1||/||T2|| : 3.4266
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 | 95 | | -0.237808 |
| 2 1 | 1 2 | 32 | | 0.838044 |
| 2 1 | 2 2 | 33 | | -0.237683 |
| 2 1 | 1 3 | 63 | | 0.284278 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.062538 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.057422 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.067565 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.061516 |
| 1 1 2 1 | 5 44 1 1 | 98 44 | 7150 | 0.057065 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.072996 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | -0.068784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.191992
Printed all double excitations greater than 0.056029
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no. 64
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1104608129 3.0057916204
2 0.3255441662 8.8585073851
3 0.3452512011 9.3947630813
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.346241065097402
@@ 2 2 -124.131157711767770
@@ 2 3 -124.111450676943065
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4756 %
Double Excitation Contribution (+/-): 0.1274 % / 0.3969 %
||T1||/||T2|| : 13.7734
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.913186 |
| 2 1 | 2 3 | 64 | | -0.366174 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 12 44 2 1 | 43 44 | (-) 7095 | -0.015105 |
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.016597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.199475
Printed all double excitations greater than 0.014483
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1450 %
Double Excitation Contribution (+/-): 0.7875 % / 2.0675 %
||T1||/||T2|| : 5.8332
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 | 95 | | -0.210575 |
| 2 1 | 1 2 | 32 | | 0.872756 |
| 2 1 | 2 2 | 33 | | -0.300323 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | -0.039668 |
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.041370 |
| 1 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | -0.037554 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | 0.042067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9501
Printed all single excitations greater than 0.197124
Printed all double excitations greater than 0.033794
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3948 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2390 %
Double Excitation Contribution (+/-): 0.7467 % / 2.0143 %
||T1||/||T2|| : 5.9345
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 | 94 | | 0.292450 |
| 1 2 | 2 1 | 95 | | 0.799338 |
| 1 2 | 3 1 | 96 | | -0.390216 |
| 2 1 | 1 2 | 32 | | 0.235194 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 22 1 3 | 20 132 | (-) 21504 | 0.049224 |
| 2 1 1 1 | 20 22 2 3 | 51 132 | (+) 21535 | -0.038410 |
| 2 1 1 1 | 20 22 2 3 | 51 132 | (-) 21535 | 0.043707 |
| 1 1 2 1 | 38 21 1 3 | 131 131 | (-) 21451 | -0.034666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
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: 55432
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no. 64
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2052709585 5.5857069184
2 0.3573097942 9.7228940924
3 0.3833805940 10.4323166420
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.251430919533021
@@ 3 2 -124.099392083798321
@@ 3 3 -124.073321284014725
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8740 %
Double Excitation Contribution : 5.1260 %
||T1||/||T2|| : 4.3021
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | -0.218341 |
| 3 1 | 1 3 | 63 | | 0.899901 |
| 3 1 | 2 3 | 64 | | -0.262714 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 44 2 1 | 43 44 | 7095 | 0.053202 |
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.067887 |
| 4 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.063285 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.059501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.194807
Printed all double excitations greater than 0.045281
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5390 %
Double Excitation Contribution : 8.4610 %
||T1||/||T2|| : 3.2892
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 | 110 | | -0.276288 |
| 1 3 | 2 1 | 111 | | -0.798518 |
| 1 3 | 3 1 | 112 | | 0.354694 |
| 3 1 | 1 2 | 32 | | -0.223262 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 44 2 3 | 44 154 | 25136 | 0.089151 |
| 3 1 1 1 | 13 44 3 3 | 75 154 | 25167 | 0.107234 |
| 4 1 2 1 | 7 43 1 3 | 100 153 | 25028 | 0.062382 |
| 1 1 3 1 | 46 43 1 3 | 155 153 | 25083 | -0.073496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.191352
Printed all double excitations greater than 0.058176
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1519 %
Double Excitation Contribution : 7.8481 %
||T1||/||T2|| : 3.4266
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 | 111 | | -0.237808 |
| 3 1 | 1 2 | 32 | | 0.838044 |
| 3 1 | 2 2 | 33 | | -0.237683 |
| 3 1 | 1 3 | 63 | | 0.284278 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.068784 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.057422 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.067565 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.072996 |
| 4 1 2 1 | 5 44 1 1 | 98 44 | 7150 | 0.057065 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | -0.062538 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.061516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.191992
Printed all double excitations greater than 0.056029
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no. 64
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1104608129 3.0057916204
2 0.3255441662 8.8585073851
3 0.3452512011 9.3947630813
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.346241065097402
@@ 3 2 -124.131157711767770
@@ 3 3 -124.111450676943065
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4756 %
Double Excitation Contribution (+/-): 0.1274 % / 0.3969 %
||T1||/||T2|| : 13.7734
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.913186 |
| 3 1 | 2 3 | 64 | | -0.366174 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 44 2 1 | 43 44 | (-) 7095 | -0.015105 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.016597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.199475
Printed all double excitations greater than 0.014483
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1450 %
Double Excitation Contribution (+/-): 0.7875 % / 2.0675 %
||T1||/||T2|| : 5.8332
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 | 111 | | -0.210575 |
| 3 1 | 1 2 | 32 | | 0.872756 |
| 3 1 | 2 2 | 33 | | -0.300323 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.042067 |
| 4 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | -0.037554 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | 0.041370 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | 0.039668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9501
Printed all single excitations greater than 0.197124
Printed all double excitations greater than 0.033794
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3948 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2390 %
Double Excitation Contribution (+/-): 0.7467 % / 2.0143 %
||T1||/||T2|| : 5.9345
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 | 110 | | 0.292450 |
| 1 3 | 2 1 | 111 | | 0.799338 |
| 1 3 | 3 1 | 112 | | -0.390216 |
| 3 1 | 1 2 | 32 | | 0.235194 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 44 2 3 | 44 154 | (-) 25136 | 0.043707 |
| 3 1 1 1 | 13 44 3 3 | 75 154 | (-) 25167 | 0.049224 |
| 1 1 3 1 | 46 43 1 3 | 155 153 | (-) 25083 | -0.034666 |
| 3 1 2 2 | 23 26 1 1 | 71 119 | (+) 50279 | 0.038410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
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: 51976
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 49
Start vector guessed from diagonal
... selected element no. 80
Start vector guessed from diagonal
... selected element no. 81
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2429872316 6.6120189183
2 0.2446736201 6.6579078829
3 0.4783536307 13.0166644341
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.213714646374882
@@ 4 2 -124.212028257901224
@@ 4 3 -123.978348247281176
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6120 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9246 %
Double Excitation Contribution : 11.0754 %
||T1||/||T2|| : 2.8335
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 | 80 | | 0.635976 |
| 2 3 | 2 1 | 81 | | -0.189316 |
| 3 2 | 1 1 | 49 | | 0.636069 |
| 3 2 | 2 1 | 50 | | -0.189344 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.100205 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.092780 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.092793 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.100193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.188600
Printed all double excitations greater than 0.066560
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6579 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5748 %
Double Excitation Contribution : 10.4252 %
||T1||/||T2|| : 2.9312
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 | 80 | | -0.638535 |
| 3 2 | 1 1 | 49 | | 0.638592 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.089325 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.089316 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.089325 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.089316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9206
Printed all single excitations greater than 0.189288
Printed all double excitations greater than 0.064576
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0167 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3901 %
Double Excitation Contribution : 10.6099 %
||T1||/||T2|| : 2.9026
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 | 80 | | 0.196606 |
| 2 3 | 2 1 | 81 | | 0.632443 |
| 3 2 | 1 1 | 49 | | 0.196636 |
| 3 2 | 2 1 | 50 | | 0.632546 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | -0.095919 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | -0.086343 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | -0.086330 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | -0.095904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.189093
Printed all double excitations greater than 0.065146
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 103842
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 49
Start vector guessed from diagonal
... selected element no. 80
Start vector guessed from diagonal
... selected element no. 81
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2409980917 6.5578916664
2 0.2443772902 6.6498443346
3 0.4789874435 13.0339113556
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.215703786341265
@@ 4 2 -124.212324587859015
@@ 4 3 -123.977714434559417
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5579 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2869 %
Double Excitation Contribution (+/-): 1.1269 % / 2.5862 %
||T1||/||T2|| : 5.0923
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 | 80 | | 0.661654 |
| 3 2 | 1 1 | 49 | | 0.661693 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.043996 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.040128 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.040130 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.043993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9395
Printed all single excitations greater than 0.196252
Printed all double excitations greater than 0.038539
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0365 %
Double Excitation Contribution (+/-): 1.1524 % / 2.8111 %
||T1||/||T2|| : 4.9224
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 | 80 | | -0.661428 |
| 3 2 | 1 1 | 49 | | 0.661490 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.050100 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.042371 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.042375 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.050096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9400
Printed all single excitations greater than 0.195996
Printed all double excitations greater than 0.039817
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8152 %
Double Excitation Contribution (+/-): 1.4060 % / 2.7789 %
||T1||/||T2|| : 4.7850
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 | 80 | | 0.198330 |
| 2 3 | 2 1 | 81 | | 0.655909 |
| 3 2 | 1 1 | 49 | | 0.198564 |
| 3 2 | 2 1 | 50 | | 0.656658 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | 0.049499 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | 0.044532 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | 0.044479 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | 0.049442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.195770
Printed all double excitations greater than 0.040914
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 227
Number of t2 amplitudes : 59043
Total number of amplitudes in ccsd : 59270
Iter. 1: Coupled cluster RSTAR energy : -124.4567018780145276
Iter. 1: Coupled cluster CCSD energy : -124.4388301720793777
Iter. 2: Coupled cluster CCSD energy : -124.4479577323596118
Iter. 3: Coupled cluster CCSD energy : -124.4546312534345134
Iter. 4: Coupled cluster CCSD energy : -124.4538816400437469
Iter. 5: Coupled cluster CCSD energy : -124.4540057410433462
Iter. 6: Coupled cluster CCSD energy : -124.4538889854421058
Iter. 7: Coupled cluster CCSD energy : -124.4538413894809423
Iter. 8: Coupled cluster CCSD energy : -124.4538361398454924
Iter. 9: Coupled cluster CCSD energy : -124.4538387990953510
Iter. 10: Coupled cluster CCSD energy : -124.4538366119543014
Iter. 11: Coupled cluster CCSD energy : -124.4538369106419964
Iter. 12: Coupled cluster CCSD energy : -124.4538367493039743
Iter. 13: Coupled cluster CCSD energy : -124.4538367838727737
Iter. 14: Coupled cluster CCSD energy : -124.4538366484858045
Iter. 15: Coupled cluster CCSD energy : -124.4538366331483843
Iter. 16: Coupled cluster CCSD energy : -124.4538366581348896
Iter. 17: Coupled cluster CCSD energy : -124.4538366585433806
CCSD energy converged to within 0.10D-07 is -124.453836658543
Final 2-norm of the CC vector function: 5.96123813D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0797962447
Total RSTAR energy: -124.4567018780
Total CCSD energy: -124.4538366585
+--------------------------------------------+
! 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: 59270
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 0.2765044126 7.5240678062
2 0.2952608540 8.0344565410
3 0.3548523630 9.6560239864
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.177332245972380
@@ 1 2 -124.158575804520694
@@ 1 3 -124.098984295578944
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5241 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9183 %
Double Excitation Contribution : 8.0817 %
||T1||/||T2|| : 3.3725
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 | 166 | | 0.647361 |
| 3 3 | 1 1 | 197 | | -0.647361 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 3 | 166 113 | 13808 | 0.066177 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | 19419 | -0.066177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9203
Printed all single excitations greater than 0.191748
Printed all double excitations greater than 0.056857
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6300 %
Double Excitation Contribution : 7.3700 %
||T1||/||T2|| : 3.5452
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 112 | | -0.332829 |
| 1 1 | 3 3 | 113 | | 0.233141 |
| 2 2 | 1 1 | 166 | | 0.566299 |
| 3 3 | 1 1 | 197 | | 0.566299 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.074226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9011
Printed all single excitations greater than 0.192489
Printed all double excitations greater than 0.054296
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5438 %
Double Excitation Contribution : 8.4562 %
||T1||/||T2|| : 3.2902
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.617427 |
| 1 1 | 2 3 | 112 | | 0.499656 |
| 1 1 | 3 3 | 113 | | -0.201661 |
| 2 2 | 1 1 | 166 | | 0.308589 |
| 3 3 | 1 1 | 197 | | 0.308589 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | 0.065848 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.079640 |
| 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | 0.065848 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | -0.079640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9399
Printed all single excitations greater than 0.191357
Printed all double excitations greater than 0.058159
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118313
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 0.2590630552 7.0494643286
2 0.2637773493 7.1777467972
3 0.2721909949 7.4066937404
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.194773603383453
@@ 1 2 -124.190059309259851
@@ 1 3 -124.181645663653384
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9345 %
Double Excitation Contribution (+/-): 0.2088 % / 0.8568 %
||T1||/||T2|| : 9.6358
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.303937 |
| 1 1 | 2 3 | 112 | | 0.733322 |
| 1 1 | 3 3 | 113 | | -0.564249 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 57 56 | (-) 1652 | 0.005062 |
| 1 1 1 1 | 2 1 3 2 | 112 56 | (-) 6272 | 0.007888 |
| 1 1 1 1 | 3 1 3 2 | 113 56 | (+) 6384 | -0.007608 |
| 1 1 1 1 | 3 1 3 2 | 113 56 | (-) 6384 | -0.005328 |
| 1 1 1 1 | 3 2 2 2 | 58 57 | (-) 1710 | 0.010880 |
| 1 1 1 1 | 8 2 2 2 | 63 57 | (-) 2010 | 0.008562 |
| 1 1 1 1 | 2 2 3 2 | 112 57 | (-) 6273 | 0.013416 |
| 1 1 1 1 | 3 2 3 2 | 113 57 | (+) 6385 | -0.007949 |
| 1 1 1 1 | 3 2 3 2 | 113 57 | (-) 6385 | -0.018680 |
| 1 1 1 1 | 6 2 3 2 | 116 57 | (-) 6727 | 0.005419 |
| 1 1 1 1 | 8 2 3 2 | 118 57 | (-) 6960 | -0.006447 |
| 1 1 1 1 | 8 3 2 2 | 63 58 | (-) 2011 | -0.005068 |
| 1 1 1 1 | 2 3 3 2 | 112 58 | (-) 6274 | -0.007608 |
| 1 1 1 1 | 3 3 3 2 | 113 58 | (-) 6386 | 0.007320 |
| 1 1 1 1 | 6 3 3 2 | 116 58 | (-) 6728 | -0.005454 |
| 1 1 1 1 | 8 3 3 2 | 118 58 | (+) 6961 | 0.004186 |
| 1 1 1 1 | 15 3 3 2 | 125 58 | (-) 7808 | -0.005578 |
| 1 1 1 1 | 22 3 3 2 | 132 58 | (-) 8704 | -0.004864 |
| 1 1 1 1 | 3 5 3 2 | 113 60 | (-) 6388 | -0.005251 |
| 1 1 1 1 | 3 7 3 2 | 113 62 | (-) 6390 | -0.004814 |
| 1 1 1 1 | 3 11 3 2 | 113 66 | (-) 6394 | -0.004287 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.013839 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | -0.004448 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | 0.005952 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.009792 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | 0.008764 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.006350 |
| 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | -0.010000 |
| 1 1 1 1 | 11 2 3 3 | 121 112 | (-) 7372 | 0.008482 |
| 1 1 1 1 | 13 2 3 3 | 123 112 | (-) 7615 | 0.006481 |
| 1 1 1 1 | 15 2 3 3 | 125 112 | (-) 7862 | -0.005009 |
| 1 1 1 1 | 5 3 3 3 | 115 113 | (-) 6668 | -0.008901 |
| 1 1 1 1 | 6 3 3 3 | 116 113 | (-) 6783 | 0.004968 |
| 1 1 1 1 | 11 3 3 3 | 121 113 | (-) 7373 | -0.004340 |
| 1 1 1 1 | 13 3 3 3 | 123 113 | (-) 7616 | -0.010621 |
| 2 1 2 1 | 1 1 1 2 | 166 56 | (+) 13751 | 0.006354 |
| 2 1 2 1 | 1 1 1 2 | 166 56 | (-) 13751 | 0.005273 |
| 2 1 2 1 | 1 2 1 2 | 166 57 | (+) 13752 | 0.011726 |
| 2 1 2 1 | 1 2 1 2 | 166 57 | (-) 13752 | 0.014521 |
| 2 1 2 1 | 2 2 1 2 | 167 57 | (-) 13918 | -0.004812 |
| 2 1 2 1 | 3 2 1 2 | 168 57 | (+) 14085 | -0.005996 |
| 2 1 2 1 | 3 2 1 2 | 168 57 | (-) 14085 | -0.006708 |
| 2 1 2 1 | 5 2 1 2 | 170 57 | (+) 14422 | -0.005113 |
| 2 1 2 1 | 5 2 1 2 | 170 57 | (-) 14422 | -0.006612 |
| 2 1 2 1 | 1 3 1 2 | 166 58 | (+) 13753 | -0.011309 |
| 2 1 2 1 | 1 3 1 2 | 166 58 | (-) 13753 | -0.009387 |
| 2 1 2 1 | 3 3 1 2 | 168 58 | (+) 14086 | 0.005371 |
| 2 1 2 1 | 3 3 1 2 | 168 58 | (-) 14086 | 0.005284 |
| 2 1 2 1 | 5 3 1 2 | 170 58 | (+) 14423 | 0.004300 |
| 2 1 2 1 | 5 3 1 2 | 170 58 | (-) 14423 | 0.005326 |
| 2 1 2 1 | 1 2 1 3 | 166 112 | (-) 13807 | 0.008859 |
| 2 1 2 1 | 2 2 1 3 | 167 112 | (-) 13973 | -0.005567 |
| 2 1 2 1 | 1 3 1 3 | 166 113 | (-) 13808 | -0.006924 |
| 2 1 2 1 | 5 3 1 3 | 170 113 | (-) 14478 | 0.004571 |
| 2 1 2 1 | 5 8 1 3 | 170 118 | (-) 14483 | 0.004318 |
| 3 1 3 1 | 1 1 1 2 | 197 56 | (+) 19362 | 0.006354 |
| 3 1 3 1 | 1 1 1 2 | 197 56 | (-) 19362 | 0.005273 |
| 3 1 3 1 | 1 2 1 2 | 197 57 | (+) 19363 | 0.011726 |
| 3 1 3 1 | 1 2 1 2 | 197 57 | (-) 19363 | 0.014521 |
| 3 1 3 1 | 2 2 1 2 | 198 57 | (-) 19560 | -0.004812 |
| 3 1 3 1 | 3 2 1 2 | 199 57 | (+) 19758 | -0.005996 |
| 3 1 3 1 | 3 2 1 2 | 199 57 | (-) 19758 | -0.006708 |
| 3 1 3 1 | 5 2 1 2 | 201 57 | (+) 20157 | -0.005113 |
| 3 1 3 1 | 5 2 1 2 | 201 57 | (-) 20157 | -0.006612 |
| 3 1 3 1 | 1 3 1 2 | 197 58 | (+) 19364 | -0.011309 |
| 3 1 3 1 | 1 3 1 2 | 197 58 | (-) 19364 | -0.009387 |
| 3 1 3 1 | 3 3 1 2 | 199 58 | (+) 19759 | 0.005371 |
| 3 1 3 1 | 3 3 1 2 | 199 58 | (-) 19759 | 0.005284 |
| 3 1 3 1 | 5 3 1 2 | 201 58 | (+) 20158 | 0.004300 |
| 3 1 3 1 | 5 3 1 2 | 201 58 | (-) 20158 | 0.005326 |
| 3 1 3 1 | 1 2 1 3 | 197 112 | (-) 19418 | 0.008859 |
| 3 1 3 1 | 2 2 1 3 | 198 112 | (-) 19615 | -0.005567 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | (-) 19419 | -0.006924 |
| 3 1 3 1 | 5 3 1 3 | 201 113 | (-) 20213 | 0.004571 |
| 3 1 3 1 | 5 8 1 3 | 201 118 | (-) 20218 | 0.004318 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.005069 |
| 2 2 1 1 | 1 1 3 2 | 63 32 | (-) 27863 | -0.011921 |
| 2 2 1 1 | 2 1 3 2 | 64 32 | (-) 27926 | 0.006190 |
| 2 2 1 1 | 3 1 3 2 | 65 32 | (-) 27990 | 0.010474 |
| 2 2 1 1 | 6 1 3 2 | 68 32 | (-) 28188 | 0.007286 |
| 2 2 1 1 | 1 2 3 2 | 63 33 | (-) 27864 | 0.007832 |
| 2 2 1 1 | 2 2 3 2 | 64 33 | (-) 27927 | -0.004315 |
| 2 2 1 1 | 3 2 3 2 | 65 33 | (-) 27991 | -0.006287 |
| 2 2 1 1 | 6 2 3 2 | 68 33 | (-) 28189 | -0.004996 |
| 2 2 1 1 | 1 3 3 2 | 63 34 | (-) 27865 | 0.005410 |
| 2 2 1 1 | 1 6 3 2 | 63 37 | (-) 27868 | 0.005573 |
| 2 2 1 1 | 3 1 3 3 | 65 63 | (-) 28021 | 0.012597 |
| 2 2 1 1 | 6 1 3 3 | 68 63 | (-) 28219 | 0.007128 |
| 2 2 1 1 | 3 2 3 3 | 65 64 | (-) 28022 | -0.006341 |
| 1 2 2 1 | 2 1 1 2 | 95 32 | (-) 30375 | -0.005233 |
| 1 2 2 1 | 2 1 1 3 | 95 63 | (-) 30406 | -0.009208 |
| 1 2 2 1 | 3 1 1 3 | 96 63 | (-) 30501 | 0.006537 |
| 1 2 2 1 | 2 2 1 3 | 95 64 | (-) 30407 | 0.004498 |
| 1 2 2 1 | 3 2 1 3 | 96 64 | (-) 30502 | -0.004350 |
| 3 3 1 1 | 1 1 3 2 | 63 32 | (-) 41393 | -0.011921 |
| 3 3 1 1 | 2 1 3 2 | 64 32 | (-) 41456 | 0.006190 |
| 3 3 1 1 | 3 1 3 2 | 65 32 | (-) 41520 | 0.010474 |
| 3 3 1 1 | 6 1 3 2 | 68 32 | (-) 41718 | 0.007286 |
| 3 3 1 1 | 1 2 3 2 | 63 33 | (-) 41394 | 0.007832 |
| 3 3 1 1 | 2 2 3 2 | 64 33 | (-) 41457 | -0.004315 |
| 3 3 1 1 | 3 2 3 2 | 65 33 | (-) 41521 | -0.006287 |
| 3 3 1 1 | 6 2 3 2 | 68 33 | (-) 41719 | -0.004996 |
| 3 3 1 1 | 1 3 3 2 | 63 34 | (-) 41395 | 0.005410 |
| 3 3 1 1 | 1 6 3 2 | 63 37 | (-) 41398 | 0.005573 |
| 3 3 1 1 | 3 1 3 3 | 65 63 | (-) 41551 | 0.012597 |
| 3 3 1 1 | 6 1 3 3 | 68 63 | (-) 41749 | 0.007128 |
| 3 3 1 1 | 3 2 3 3 | 65 64 | (-) 41552 | -0.006341 |
| 1 3 3 1 | 2 1 1 2 | 111 32 | (-) 45545 | -0.005233 |
| 1 3 3 1 | 2 1 1 3 | 111 63 | (-) 45576 | -0.009208 |
| 1 3 3 1 | 3 1 1 3 | 112 63 | (-) 45687 | 0.006537 |
| 1 3 3 1 | 2 2 1 3 | 111 64 | (-) 45577 | 0.004498 |
| 1 3 3 1 | 3 2 1 3 | 112 64 | (-) 45688 | -0.004350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.198932
Printed all double excitations greater than 0.004129
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6232 %
Double Excitation Contribution (+/-): 0.9399 % / 1.4369 %
||T1||/||T2|| : 6.4088
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 112 | | -0.246412 |
| 2 2 | 1 1 | 166 | | 0.626378 |
| 3 3 | 1 1 | 197 | | 0.626378 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 3 | 166 113 | (+) 13808 | 0.033254 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | (+) 19419 | 0.033254 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.036190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9214
Printed all single excitations greater than 0.197609
Printed all double excitations greater than 0.030834
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2996 %
Double Excitation Contribution (+/-): 0.7827 % / 1.9177 %
||T1||/||T2|| : 6.0026
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 | 166 | | 0.665055 |
| 3 3 | 1 1 | 197 | | -0.665055 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 3 | 166 113 | (+) 13808 | 0.033856 |
| 2 1 2 1 | 1 3 1 3 | 166 113 | (-) 13808 | -0.034664 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | (+) 19419 | -0.033856 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | (-) 19419 | 0.034664 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | -0.045588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9441
Printed all single excitations greater than 0.197281
Printed all double excitations greater than 0.032866
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
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 0.2108784950 5.7382957494
2 0.3656593045 9.9500958257
3 0.3911279523 10.6431329850
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.242958163530105
@@ 2 2 -124.088177354006461
@@ 2 3 -124.062708706252891
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5505 %
Double Excitation Contribution : 6.4495 %
||T1||/||T2|| : 3.8086
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.898301 |
| 2 1 | 2 3 | 64 | | -0.268549 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.058542 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.061569 |
| 1 1 2 1 | 4 44 1 1 | 97 44 | 7149 | 0.058893 |
| 1 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.078980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9466
Printed all single excitations greater than 0.193443
Printed all double excitations greater than 0.050792
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1718 %
Double Excitation Contribution : 8.8282 %
||T1||/||T2|| : 3.2136
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 | 94 | | -0.301303 |
| 1 2 | 2 1 | 95 | | -0.736702 |
| 1 2 | 3 1 | 96 | | 0.426340 |
| 2 1 | 1 2 | 32 | | -0.247249 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 22 1 3 | 20 132 | 21504 | 0.063075 |
| 2 1 1 1 | 29 23 1 3 | 29 133 | 21677 | -0.063663 |
| 1 1 2 1 | 37 21 1 3 | 130 131 | 21450 | 0.072270 |
| 1 1 2 1 | 38 21 1 3 | 131 131 | 21451 | -0.090494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9476
Printed all single excitations greater than 0.190968
Printed all double excitations greater than 0.059425
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.3634 %
Double Excitation Contribution : 11.6366 %
||T1||/||T2|| : 2.7556
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 | 95 | | -0.245125 |
| 2 1 | 1 2 | 32 | | 0.820527 |
| 2 1 | 2 2 | 33 | | -0.226902 |
| 2 1 | 1 3 | 63 | | 0.222842 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.130958 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.140542 |
| 1 1 2 1 | 5 44 1 1 | 98 44 | 7150 | 0.082552 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.086349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9411
Printed all single excitations greater than 0.188004
Printed all double excitations greater than 0.068225
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
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 0.1185089523 3.2247926323
2 0.3352722385 9.1232216978
3 0.3522789285 9.5859972713
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.335327706281618
@@ 2 2 -124.118564420006081
@@ 2 3 -124.101557730085759
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2248 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3526 %
Double Excitation Contribution (+/-): 0.0960 % / 0.5514 %
||T1||/||T2|| : 12.3881
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.911912 |
| 2 1 | 2 3 | 64 | | -0.365728 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.019398 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.019806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.199352
Printed all double excitations greater than 0.016092
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1655 %
Double Excitation Contribution (+/-): 0.4828 % / 2.3517 %
||T1||/||T2|| : 5.8549
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 | 95 | | -0.286660 |
| 1 2 | 3 1 | 96 | | 0.207844 |
| 2 1 | 1 2 | 32 | | 0.832049 |
| 2 1 | 2 2 | 33 | | -0.288559 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.041794 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.046212 |
| 1 1 2 1 | 4 44 1 1 | 97 44 | (-) 7149 | 0.035441 |
| 1 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | -0.050752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9532
Printed all single excitations greater than 0.197145
Printed all double excitations greater than 0.033672
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5841 %
Double Excitation Contribution (+/-): 0.3960 % / 2.0200 %
||T1||/||T2|| : 6.3555
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 | 94 | | 0.300075 |
| 1 2 | 2 1 | 95 | | 0.724351 |
| 1 2 | 3 1 | 96 | | -0.439542 |
| 2 1 | 1 2 | 32 | | 0.333184 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 38 21 1 3 | 131 131 | (-) 21451 | -0.040767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.197569
Printed all double excitations greater than 0.031086
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
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 0.2108784950 5.7382957494
2 0.3656593045 9.9500958257
3 0.3911279523 10.6431329850
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.242958163530091
@@ 3 2 -124.088177354006518
@@ 3 3 -124.062708706252891
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5505 %
Double Excitation Contribution : 6.4495 %
||T1||/||T2|| : 3.8086
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.898301 |
| 3 1 | 2 3 | 64 | | -0.268549 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.058542 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.061569 |
| 4 1 2 1 | 4 44 1 1 | 97 44 | 7149 | 0.058893 |
| 4 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.078980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9466
Printed all single excitations greater than 0.193443
Printed all double excitations greater than 0.050792
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1718 %
Double Excitation Contribution : 8.8282 %
||T1||/||T2|| : 3.2136
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 | 110 | | -0.301303 |
| 1 3 | 2 1 | 111 | | -0.736702 |
| 1 3 | 3 1 | 112 | | 0.426340 |
| 3 1 | 1 2 | 32 | | -0.247249 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 44 3 3 | 75 154 | 25167 | 0.063075 |
| 3 1 1 1 | 22 45 2 3 | 53 155 | 25309 | -0.063663 |
| 1 1 3 1 | 45 43 1 3 | 154 153 | 25082 | 0.072270 |
| 1 1 3 1 | 46 43 1 3 | 155 153 | 25083 | -0.090494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9476
Printed all single excitations greater than 0.190968
Printed all double excitations greater than 0.059425
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.3634 %
Double Excitation Contribution : 11.6366 %
||T1||/||T2|| : 2.7556
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 | 111 | | -0.245125 |
| 3 1 | 1 2 | 32 | | 0.820527 |
| 3 1 | 2 2 | 33 | | -0.226902 |
| 3 1 | 1 3 | 63 | | 0.222842 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.130958 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.140542 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.086349 |
| 4 1 2 1 | 5 44 1 1 | 98 44 | 7150 | 0.082552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9411
Printed all single excitations greater than 0.188004
Printed all double excitations greater than 0.068225
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
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 0.1185089523 3.2247926323
2 0.3352722385 9.1232216978
3 0.3522789285 9.5859972713
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.335327706281618
@@ 3 2 -124.118564420006081
@@ 3 3 -124.101557730085801
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2248 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3526 %
Double Excitation Contribution (+/-): 0.0960 % / 0.5514 %
||T1||/||T2|| : 12.3881
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.911912 |
| 3 1 | 2 3 | 64 | | -0.365728 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.019398 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.019806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.199352
Printed all double excitations greater than 0.016092
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1655 %
Double Excitation Contribution (+/-): 0.4828 % / 2.3517 %
||T1||/||T2|| : 5.8549
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 | 111 | | -0.286660 |
| 1 3 | 3 1 | 112 | | 0.207844 |
| 3 1 | 1 2 | 32 | | 0.832049 |
| 3 1 | 2 2 | 33 | | -0.288559 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.041794 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.046212 |
| 4 1 2 1 | 4 44 1 1 | 97 44 | (-) 7149 | 0.035441 |
| 4 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | -0.050752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9532
Printed all single excitations greater than 0.197145
Printed all double excitations greater than 0.033672
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5841 %
Double Excitation Contribution (+/-): 0.3960 % / 2.0200 %
||T1||/||T2|| : 6.3555
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 | 110 | | 0.300075 |
| 1 3 | 2 1 | 111 | | 0.724351 |
| 1 3 | 3 1 | 112 | | -0.439542 |
| 3 1 | 1 2 | 32 | | 0.333184 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 46 43 1 3 | 155 153 | (-) 25083 | -0.040767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.197569
Printed all double excitations greater than 0.031086
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 51976
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 0.2765053455 7.5240931914
2 0.2789374439 7.5902739574
3 0.4131445219 11.2422343193
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.177331313083783
@@ 4 2 -124.174899214610718
@@ 4 3 -124.040692136658507
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5241 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0412 %
Double Excitation Contribution : 8.9588 %
||T1||/||T2|| : 3.1878
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 | 80 | | 0.644261 |
| 3 2 | 1 1 | 49 | | 0.644261 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.075003 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.065856 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | 0.065856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9189
Printed all single excitations greater than 0.190831
Printed all double excitations greater than 0.059862
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4322 %
Double Excitation Contribution : 7.5678 %
||T1||/||T2|| : 3.4948
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 | 80 | | -0.649442 |
| 3 2 | 1 1 | 49 | | 0.649442 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | -0.056939 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.066666 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | 0.056939 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | -0.066666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9268
Printed all single excitations greater than 0.192283
Printed all double excitations greater than 0.055019
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.2422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.4003 %
Double Excitation Contribution : 86.5997 %
||T1||/||T2|| : 0.3934
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 | 80 | | 0.077526 |
| 3 2 | 1 1 | 49 | | 0.077526 |
| 4 1 | 1 3 | 33 | | -0.327742 |
| 4 1 | 2 3 | 34 | | -0.106926 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.783688 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.287386 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.287386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.073213
Printed all double excitations greater than 0.186118
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 103842
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 0.2721902280 7.4066728736
2 0.2761638809 7.5148014693
3 0.3949512710 10.7471707784
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.181646430494666
@@ 4 2 -124.177672777597195
@@ 4 3 -124.058885387578258
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2996 %
Double Excitation Contribution (+/-): 0.7827 % / 1.9178 %
||T1||/||T2|| : 6.0026
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 | 80 | | 0.665059 |
| 3 2 | 1 1 | 49 | | 0.665059 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | 0.033855 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | -0.034667 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | 0.033855 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | -0.034667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9430
Printed all single excitations greater than 0.197281
Printed all double excitations greater than 0.032866
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8074 %
Double Excitation Contribution (+/-): 0.7937 % / 2.3988 %
||T1||/||T2|| : 5.5066
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 | 80 | | -0.664534 |
| 3 2 | 1 1 | 49 | | 0.664534 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.043310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9408
Printed all single excitations greater than 0.196782
Printed all double excitations greater than 0.035736
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.7272 %
Double Excitation Contribution (+/-): 3.3213 % / 89.9515 %
||T1||/||T2|| : 0.2686
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 | 80 | | -0.177099 |
| 3 2 | 1 1 | 49 | | 0.177099 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.795996 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.309317 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.309317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9422
Printed all single excitations greater than 0.051874
Printed all double excitations greater than 0.193156
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 227
Number of t2 amplitudes : 59043
Total number of amplitudes in ccsd : 59270
Iter. 1: Coupled cluster RSTAR energy : -124.4538366585433806
Iter. 1: Coupled cluster CC3 energy : -124.4720840808885356
Iter. 2: Coupled cluster CC3 energy : -124.4710067499112824
Iter. 3: Coupled cluster CC3 energy : -124.4720688162434925
Iter. 4: Coupled cluster CC3 energy : -124.4726404080090418
Iter. 5: Coupled cluster CC3 energy : -124.4726208219453696
Iter. 6: Coupled cluster CC3 energy : -124.4725724188050009
Iter. 7: Coupled cluster CC3 energy : -124.4725875074821033
Iter. 8: Coupled cluster CC3 energy : -124.4725857316073530
Iter. 9: Coupled cluster CC3 energy : -124.4725855733545643
Iter. 10: Coupled cluster CC3 energy : -124.4725859297024471
Iter. 11: Coupled cluster CC3 energy : -124.4725859778948092
Iter. 12: Coupled cluster CC3 energy : -124.4725859871690403
CC3 energy converged to within 0.10D-07 is -124.472585987169
Final 2-norm of the CC vector function: 1.00366014D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0797962447
Total RSTAR energy: -124.4538366585
Total CC3 energy: -124.4725859872
+--------------------------------------------+
! 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: 59270
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= 0.354852
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2547606943 6.9323911350
2 0.2641083921 7.1867549317
3 0.3447888161 9.3821809465
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.217825292837773
@@ 1 2 -124.208477595025997
@@ 1 3 -124.127797171058617
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9324 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.4795 %
Double Excitation Contribution : 15.5205 %
||T1||/||T2|| : 2.3330
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 | 166 | | 0.616511 |
| 2 2 | 2 1 | 167 | | -0.191473 |
| 3 3 | 1 1 | 197 | | -0.616511 |
| 3 3 | 2 1 | 198 | | 0.191473 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 2 1 3 | 166 112 | 13807 | -0.091535 |
| 2 1 2 1 | 1 3 1 3 | 166 113 | 13808 | 0.098607 |
| 3 1 3 1 | 1 2 1 3 | 197 112 | 19418 | 0.091535 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | 19419 | -0.098607 |
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.109776 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.109776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9454
Printed all single excitations greater than 0.183825
Printed all double excitations greater than 0.078792
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.7789 %
Double Excitation Contribution : 18.2211 %
||T1||/||T2|| : 2.1185
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 112 | | -0.277892 |
| 1 1 | 3 3 | 113 | | 0.194974 |
| 2 2 | 1 1 | 166 | | 0.548704 |
| 3 3 | 1 1 | 197 | | 0.548704 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 2 1 3 | 166 112 | 13807 | -0.085974 |
| 2 1 2 1 | 1 3 1 3 | 166 113 | 13808 | 0.086935 |
| 3 1 3 1 | 1 2 1 3 | 197 112 | 19418 | -0.085974 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | 19419 | 0.086935 |
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.106683 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.196543 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.106683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8993
Printed all single excitations greater than 0.180863
Printed all double excitations greater than 0.085372
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.4052 %
Double Excitation Contribution : 11.5948 %
||T1||/||T2|| : 2.7613
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.662098 |
| 1 1 | 2 3 | 112 | | 0.544225 |
| 1 1 | 3 3 | 113 | | -0.240078 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | 0.086818 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.095430 |
| 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | 0.086818 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | -0.095430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9086
Printed all single excitations greater than 0.188048
Printed all double excitations greater than 0.068102
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= 0.344789
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.254924 6.936838
2 0.264412 7.195006
3 0.344860 9.384119
Converged root to diff. -0.000071 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.127725933626451
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9368 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.5429 %
Double Excitation Contribution : 15.4571 %
||T1||/||T2|| : 2.3387
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 | 166 | | 0.616766 |
| 2 2 | 2 1 | 167 | | -0.191469 |
| 3 3 | 1 1 | 197 | | -0.616766 |
| 3 3 | 2 1 | 198 | | 0.191469 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 2 1 3 | 166 112 | 13807 | -0.091301 |
| 2 1 2 1 | 1 3 1 3 | 166 113 | 13808 | 0.098406 |
| 3 1 3 1 | 1 2 1 3 | 197 112 | 19418 | 0.091301 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | 19419 | -0.098406 |
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.109304 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.109304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9455
Printed all single excitations greater than 0.183894
Printed all double excitations greater than 0.078631
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.9073 %
Double Excitation Contribution : 18.0927 %
||T1||/||T2|| : 2.1277
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 112 | | -0.278112 |
| 1 1 | 3 3 | 113 | | 0.195143 |
| 2 2 | 1 1 | 166 | | 0.549166 |
| 3 3 | 1 1 | 197 | | 0.549166 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 2 1 3 | 166 112 | 13807 | -0.085671 |
| 2 1 2 1 | 1 3 1 3 | 166 113 | 13808 | 0.086695 |
| 3 1 3 1 | 1 2 1 3 | 197 112 | 19418 | -0.085671 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | 19419 | 0.086695 |
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.106138 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.195239 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.106138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8994
Printed all single excitations greater than 0.181005
Printed all double excitations greater than 0.085071
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.4239 %
Double Excitation Contribution : 11.5761 %
||T1||/||T2|| : 2.7638
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.662000 |
| 1 1 | 2 3 | 112 | | 0.543931 |
| 1 1 | 3 3 | 113 | | -0.239893 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | 0.086739 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.095387 |
| 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | 0.086739 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | -0.095387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9082
Printed all single excitations greater than 0.188068
Printed all double excitations greater than 0.068047
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= 0.264412
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.256198 6.971492
2 0.266625 7.255241
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= 0.266625
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.256163 6.970561
2 0.266571 7.253761
Converged root to diff. 0.000054 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.206015184819734
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.0240 %
Double Excitation Contribution : 14.9760 %
||T1||/||T2|| : 2.3827
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 | 166 | | 0.618730 |
| 2 2 | 2 1 | 167 | | -0.191301 |
| 3 3 | 1 1 | 197 | | -0.618730 |
| 3 3 | 2 1 | 198 | | 0.191301 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 2 1 3 | 166 112 | 13807 | -0.089300 |
| 2 1 2 1 | 1 3 1 3 | 166 113 | 13808 | 0.096805 |
| 3 1 3 1 | 1 2 1 3 | 197 112 | 19418 | 0.089300 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | 19419 | -0.096805 |
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.105978 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.105978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9466
Printed all single excitations greater than 0.184417
Printed all double excitations greater than 0.077398
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.8170 %
Double Excitation Contribution : 17.1830 %
||T1||/||T2|| : 2.1954
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 112 | | -0.279485 |
| 1 1 | 3 3 | 113 | | 0.196317 |
| 2 2 | 1 1 | 166 | | 0.552416 |
| 3 3 | 1 1 | 197 | | 0.552416 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 2 1 3 | 166 112 | 13807 | -0.083368 |
| 2 1 2 1 | 1 3 1 3 | 166 113 | 13808 | 0.084868 |
| 3 1 3 1 | 1 2 1 3 | 197 112 | 19418 | -0.083368 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | 19419 | 0.084868 |
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.102200 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.186059 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.102200 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9004
Printed all single excitations greater than 0.182008
Printed all double excitations greater than 0.082905
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.256163
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.256316 6.974707
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.256316
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.256315 6.974686
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 -124.216270996782868
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.0813 %
Double Excitation Contribution : 14.9187 %
||T1||/||T2|| : 2.3881
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 | 166 | | 0.618953 |
| 2 2 | 2 1 | 167 | | -0.191323 |
| 3 3 | 1 1 | 197 | | -0.618953 |
| 3 3 | 2 1 | 198 | | 0.191323 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 2 1 3 | 166 112 | 13807 | -0.089105 |
| 2 1 2 1 | 1 3 1 3 | 166 113 | 13808 | 0.096624 |
| 3 1 3 1 | 1 2 1 3 | 197 112 | 19418 | 0.089105 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | 19419 | -0.096624 |
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.105562 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.105562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9467
Printed all single excitations greater than 0.184479
Printed all double excitations greater than 0.077249
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118313
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= 0.272191
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2484787696 6.7614512665
2 0.2545573986 6.9268591767
3 0.2558557272 6.9621884958
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.224107217609870
@@ 1 2 -124.218028588573034
@@ 1 3 -124.216730259944271
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3415 %
Double Excitation Contribution (+/-): 2.8352 % / 2.8233 %
||T1||/||T2|| : 4.0832
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 | 166 | | 0.647522 |
| 2 2 | 2 1 | 167 | | -0.195403 |
| 3 3 | 1 1 | 197 | | 0.647522 |
| 3 3 | 2 1 | 198 | | -0.195403 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 3 | 166 113 | (+) 13808 | 0.050879 |
| 2 1 2 1 | 1 3 1 3 | 166 113 | (-) 13808 | -0.049768 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | (+) 19419 | 0.050879 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | (-) 19419 | -0.049768 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.091595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.194259
Printed all double excitations greater than 0.047575
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0358 %
Double Excitation Contribution (+/-): 1.7054 % / 4.2587 %
||T1||/||T2|| : 3.9707
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 | 166 | | 0.650188 |
| 2 2 | 2 1 | 167 | | -0.197819 |
| 3 3 | 1 1 | 197 | | -0.650188 |
| 3 3 | 2 1 | 198 | | 0.197819 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 3 | 166 113 | (+) 13808 | 0.050516 |
| 2 1 2 1 | 1 3 1 3 | 166 113 | (-) 13808 | -0.051385 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | (+) 19419 | -0.050516 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | (-) 19419 | 0.051385 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | -0.099956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.193944
Printed all double excitations greater than 0.048843
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4731 %
Double Excitation Contribution (+/-): 0.3118 % / 1.2151 %
||T1||/||T2|| : 8.0306
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.309821 |
| 1 1 | 2 3 | 112 | | 0.744641 |
| 1 1 | 3 3 | 113 | | -0.559304 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 57 56 | (-) 1652 | 0.005359 |
| 1 1 1 1 | 2 1 3 2 | 112 56 | (-) 6272 | 0.008586 |
| 1 1 1 1 | 3 1 3 2 | 113 56 | (+) 6384 | -0.008362 |
| 1 1 1 1 | 3 1 3 2 | 113 56 | (-) 6384 | -0.006198 |
| 1 1 1 1 | 3 2 2 2 | 58 57 | (-) 1710 | 0.013031 |
| 1 1 1 1 | 8 2 2 2 | 63 57 | (-) 2010 | 0.009139 |
| 1 1 1 1 | 2 2 3 2 | 112 57 | (-) 6273 | 0.015629 |
| 1 1 1 1 | 3 2 3 2 | 113 57 | (+) 6385 | -0.009591 |
| 1 1 1 1 | 3 2 3 2 | 113 57 | (-) 6385 | -0.020704 |
| 1 1 1 1 | 6 2 3 2 | 116 57 | (-) 6727 | 0.005579 |
| 1 1 1 1 | 8 2 3 2 | 118 57 | (-) 6960 | -0.006864 |
| 1 1 1 1 | 8 3 2 2 | 63 58 | (-) 2011 | -0.005313 |
| 1 1 1 1 | 2 3 3 2 | 112 58 | (-) 6274 | -0.009094 |
| 1 1 1 1 | 3 3 3 2 | 113 58 | (-) 6386 | 0.008123 |
| 1 1 1 1 | 6 3 3 2 | 116 58 | (-) 6728 | -0.005793 |
| 1 1 1 1 | 15 3 3 2 | 125 58 | (-) 7808 | -0.005601 |
| 1 1 1 1 | 3 5 3 2 | 113 60 | (-) 6388 | -0.005966 |
| 1 1 1 1 | 3 7 3 2 | 113 62 | (-) 6390 | -0.005272 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.015618 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | 0.006282 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.010845 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | 0.009657 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.006714 |
| 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | -0.010834 |
| 1 1 1 1 | 11 2 3 3 | 121 112 | (-) 7372 | 0.008888 |
| 1 1 1 1 | 13 2 3 3 | 123 112 | (-) 7615 | 0.006818 |
| 1 1 1 1 | 15 2 3 3 | 125 112 | (-) 7862 | -0.005166 |
| 1 1 1 1 | 5 3 3 3 | 115 113 | (-) 6668 | -0.010042 |
| 1 1 1 1 | 6 3 3 3 | 116 113 | (-) 6783 | 0.005617 |
| 1 1 1 1 | 13 3 3 3 | 123 113 | (-) 7616 | -0.011194 |
| 2 1 2 1 | 1 1 1 2 | 166 56 | (+) 13751 | 0.007546 |
| 2 1 2 1 | 1 1 1 2 | 166 56 | (-) 13751 | 0.010696 |
| 2 1 2 1 | 1 2 1 2 | 166 57 | (+) 13752 | 0.017833 |
| 2 1 2 1 | 1 2 1 2 | 166 57 | (-) 13752 | 0.023201 |
| 2 1 2 1 | 2 2 1 2 | 167 57 | (+) 13918 | -0.005826 |
| 2 1 2 1 | 2 2 1 2 | 167 57 | (-) 13918 | -0.008061 |
| 2 1 2 1 | 3 2 1 2 | 168 57 | (+) 14085 | -0.006973 |
| 2 1 2 1 | 3 2 1 2 | 168 57 | (-) 14085 | -0.008612 |
| 2 1 2 1 | 5 2 1 2 | 170 57 | (+) 14422 | -0.005389 |
| 2 1 2 1 | 5 2 1 2 | 170 57 | (-) 14422 | -0.006857 |
| 2 1 2 1 | 1 3 1 2 | 166 58 | (+) 13753 | -0.012497 |
| 2 1 2 1 | 1 3 1 2 | 166 58 | (-) 13753 | -0.017437 |
| 2 1 2 1 | 2 3 1 2 | 167 58 | (-) 13919 | 0.005149 |
| 2 1 2 1 | 3 3 1 2 | 168 58 | (+) 14086 | 0.005468 |
| 2 1 2 1 | 3 3 1 2 | 168 58 | (-) 14086 | 0.006958 |
| 2 1 2 1 | 5 3 1 2 | 170 58 | (-) 14423 | 0.005213 |
| 2 1 2 1 | 1 2 1 3 | 166 112 | (+) 13807 | 0.008961 |
| 2 1 2 1 | 1 2 1 3 | 166 112 | (-) 13807 | 0.008619 |
| 2 1 2 1 | 2 2 1 3 | 167 112 | (+) 13973 | -0.005428 |
| 2 1 2 1 | 2 2 1 3 | 167 112 | (-) 13973 | -0.006674 |
| 2 1 2 1 | 1 3 1 3 | 166 113 | (+) 13808 | -0.005432 |
| 2 1 2 1 | 5 3 1 3 | 170 113 | (-) 14478 | 0.004952 |
| 2 1 2 1 | 1 5 1 3 | 166 115 | (+) 13810 | -0.005048 |
| 3 1 3 1 | 1 1 1 2 | 197 56 | (+) 19362 | 0.007546 |
| 3 1 3 1 | 1 1 1 2 | 197 56 | (-) 19362 | 0.010696 |
| 3 1 3 1 | 1 2 1 2 | 197 57 | (+) 19363 | 0.017833 |
| 3 1 3 1 | 1 2 1 2 | 197 57 | (-) 19363 | 0.023201 |
| 3 1 3 1 | 2 2 1 2 | 198 57 | (+) 19560 | -0.005826 |
| 3 1 3 1 | 2 2 1 2 | 198 57 | (-) 19560 | -0.008061 |
| 3 1 3 1 | 3 2 1 2 | 199 57 | (+) 19758 | -0.006973 |
| 3 1 3 1 | 3 2 1 2 | 199 57 | (-) 19758 | -0.008612 |
| 3 1 3 1 | 5 2 1 2 | 201 57 | (+) 20157 | -0.005389 |
| 3 1 3 1 | 5 2 1 2 | 201 57 | (-) 20157 | -0.006857 |
| 3 1 3 1 | 1 3 1 2 | 197 58 | (+) 19364 | -0.012497 |
| 3 1 3 1 | 1 3 1 2 | 197 58 | (-) 19364 | -0.017437 |
| 3 1 3 1 | 2 3 1 2 | 198 58 | (-) 19561 | 0.005149 |
| 3 1 3 1 | 3 3 1 2 | 199 58 | (+) 19759 | 0.005468 |
| 3 1 3 1 | 3 3 1 2 | 199 58 | (-) 19759 | 0.006958 |
| 3 1 3 1 | 5 3 1 2 | 201 58 | (-) 20158 | 0.005213 |
| 3 1 3 1 | 1 2 1 3 | 197 112 | (+) 19418 | 0.008961 |
| 3 1 3 1 | 1 2 1 3 | 197 112 | (-) 19418 | 0.008619 |
| 3 1 3 1 | 2 2 1 3 | 198 112 | (+) 19615 | -0.005428 |
| 3 1 3 1 | 2 2 1 3 | 198 112 | (-) 19615 | -0.006674 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | (+) 19419 | -0.005432 |
| 3 1 3 1 | 5 3 1 3 | 201 113 | (-) 20213 | 0.004952 |
| 3 1 3 1 | 1 5 1 3 | 197 115 | (+) 19421 | -0.005048 |
| 2 2 1 1 | 1 1 3 2 | 63 32 | (-) 27863 | -0.019532 |
| 2 2 1 1 | 2 1 3 2 | 64 32 | (-) 27926 | 0.009350 |
| 2 2 1 1 | 3 1 3 2 | 65 32 | (-) 27990 | 0.011527 |
| 2 2 1 1 | 6 1 3 2 | 68 32 | (-) 28188 | 0.007604 |
| 2 2 1 1 | 1 2 3 2 | 63 33 | (-) 27864 | 0.011121 |
| 2 2 1 1 | 2 2 3 2 | 64 33 | (-) 27927 | -0.005542 |
| 2 2 1 1 | 3 2 3 2 | 65 33 | (-) 27991 | -0.006754 |
| 2 2 1 1 | 6 2 3 2 | 68 33 | (-) 28189 | -0.005143 |
| 2 2 1 1 | 1 3 3 2 | 63 34 | (-) 27865 | 0.006585 |
| 2 2 1 1 | 1 6 3 2 | 63 37 | (-) 27868 | 0.006043 |
| 2 2 1 1 | 3 1 3 3 | 65 63 | (-) 28021 | 0.013348 |
| 2 2 1 1 | 6 1 3 3 | 68 63 | (-) 28219 | 0.007239 |
| 2 2 1 1 | 3 2 3 3 | 65 64 | (-) 28022 | -0.006641 |
| 1 2 2 1 | 2 1 1 2 | 95 32 | (-) 30375 | -0.007164 |
| 1 2 2 1 | 2 1 1 3 | 95 63 | (-) 30406 | -0.014974 |
| 1 2 2 1 | 3 1 1 3 | 96 63 | (-) 30501 | 0.008957 |
| 1 2 2 1 | 2 2 1 3 | 95 64 | (-) 30407 | 0.007302 |
| 1 2 2 1 | 3 2 1 3 | 96 64 | (-) 30502 | -0.005575 |
| 3 3 1 1 | 1 1 3 2 | 63 32 | (-) 41393 | -0.019532 |
| 3 3 1 1 | 2 1 3 2 | 64 32 | (-) 41456 | 0.009350 |
| 3 3 1 1 | 3 1 3 2 | 65 32 | (-) 41520 | 0.011527 |
| 3 3 1 1 | 6 1 3 2 | 68 32 | (-) 41718 | 0.007604 |
| 3 3 1 1 | 1 2 3 2 | 63 33 | (-) 41394 | 0.011121 |
| 3 3 1 1 | 2 2 3 2 | 64 33 | (-) 41457 | -0.005542 |
| 3 3 1 1 | 3 2 3 2 | 65 33 | (-) 41521 | -0.006754 |
| 3 3 1 1 | 6 2 3 2 | 68 33 | (-) 41719 | -0.005143 |
| 3 3 1 1 | 1 3 3 2 | 63 34 | (-) 41395 | 0.006585 |
| 3 3 1 1 | 1 6 3 2 | 63 37 | (-) 41398 | 0.006043 |
| 3 3 1 1 | 3 1 3 3 | 65 63 | (-) 41551 | 0.013348 |
| 3 3 1 1 | 6 1 3 3 | 68 63 | (-) 41749 | 0.007239 |
| 3 3 1 1 | 3 2 3 3 | 65 64 | (-) 41552 | -0.006641 |
| 1 3 3 1 | 2 1 1 2 | 111 32 | (-) 45545 | -0.007164 |
| 1 3 3 1 | 2 1 1 3 | 111 63 | (-) 45576 | -0.014974 |
| 1 3 3 1 | 3 1 1 3 | 112 63 | (-) 45687 | 0.008957 |
| 1 3 3 1 | 2 2 1 3 | 111 64 | (-) 45577 | 0.007302 |
| 1 3 3 1 | 3 2 1 3 | 112 64 | (-) 45688 | -0.005575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.198467
Printed all double excitations greater than 0.004943
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= 0.255856
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.248631 6.765589
2 0.254747 6.932011
3 0.255931 6.964237
Converged root to diff. -0.000075 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.216654987467749
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3862 %
Double Excitation Contribution (+/-): 2.8042 % / 2.8096 %
||T1||/||T2|| : 4.1004
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 | 166 | | 0.647616 |
| 2 2 | 2 1 | 167 | | -0.195315 |
| 3 3 | 1 1 | 197 | | 0.647616 |
| 3 3 | 2 1 | 198 | | -0.195315 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 3 | 166 113 | (+) 13808 | 0.050711 |
| 2 1 2 1 | 1 3 1 3 | 166 113 | (-) 13808 | -0.049620 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | (+) 19419 | 0.050711 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | (-) 19419 | -0.049620 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.090734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.194305
Printed all double excitations greater than 0.047387
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9320 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0821 %
Double Excitation Contribution (+/-): 1.6930 % / 4.2250 %
||T1||/||T2|| : 3.9872
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 | 166 | | 0.650385 |
| 2 2 | 2 1 | 167 | | -0.197744 |
| 3 3 | 1 1 | 197 | | -0.650385 |
| 3 3 | 2 1 | 198 | | 0.197744 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 3 | 166 113 | (+) 13808 | 0.050329 |
| 2 1 2 1 | 1 3 1 3 | 166 113 | (-) 13808 | -0.051241 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | (+) 19419 | -0.050329 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | (-) 19419 | 0.051241 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | -0.099144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.193992
Printed all double excitations greater than 0.048654
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9642 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4774 %
Double Excitation Contribution (+/-): 0.3107 % / 1.2119 %
||T1||/||T2|| : 8.0422
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.309812 |
| 1 1 | 2 3 | 112 | | 0.744589 |
| 1 1 | 3 3 | 113 | | -0.559340 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 57 56 | (-) 1652 | 0.005353 |
| 1 1 1 1 | 2 1 3 2 | 112 56 | (-) 6272 | 0.008585 |
| 1 1 1 1 | 3 1 3 2 | 113 56 | (+) 6384 | -0.008348 |
| 1 1 1 1 | 3 1 3 2 | 113 56 | (-) 6384 | -0.006194 |
| 1 1 1 1 | 3 2 2 2 | 58 57 | (-) 1710 | 0.013012 |
| 1 1 1 1 | 8 2 2 2 | 63 57 | (-) 2010 | 0.009135 |
| 1 1 1 1 | 2 2 3 2 | 112 57 | (-) 6273 | 0.015611 |
| 1 1 1 1 | 3 2 3 2 | 113 57 | (+) 6385 | -0.009580 |
| 1 1 1 1 | 3 2 3 2 | 113 57 | (-) 6385 | -0.020689 |
| 1 1 1 1 | 6 2 3 2 | 116 57 | (-) 6727 | 0.005578 |
| 1 1 1 1 | 8 2 3 2 | 118 57 | (-) 6960 | -0.006863 |
| 1 1 1 1 | 8 3 2 2 | 63 58 | (-) 2011 | -0.005310 |
| 1 1 1 1 | 2 3 3 2 | 112 58 | (-) 6274 | -0.009088 |
| 1 1 1 1 | 3 3 3 2 | 113 58 | (-) 6386 | 0.008124 |
| 1 1 1 1 | 6 3 3 2 | 116 58 | (-) 6728 | -0.005790 |
| 1 1 1 1 | 15 3 3 2 | 125 58 | (-) 7808 | -0.005603 |
| 1 1 1 1 | 3 5 3 2 | 113 60 | (-) 6388 | -0.005962 |
| 1 1 1 1 | 3 7 3 2 | 113 62 | (-) 6390 | -0.005270 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.015611 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | 0.006279 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.010840 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | 0.009654 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.006713 |
| 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | -0.010829 |
| 1 1 1 1 | 11 2 3 3 | 121 112 | (-) 7372 | 0.008886 |
| 1 1 1 1 | 13 2 3 3 | 123 112 | (-) 7615 | 0.006816 |
| 1 1 1 1 | 15 2 3 3 | 125 112 | (-) 7862 | -0.005165 |
| 1 1 1 1 | 5 3 3 3 | 115 113 | (-) 6668 | -0.010040 |
| 1 1 1 1 | 6 3 3 3 | 116 113 | (-) 6783 | 0.005612 |
| 1 1 1 1 | 13 3 3 3 | 123 113 | (-) 7616 | -0.011192 |
| 2 1 2 1 | 1 1 1 2 | 166 56 | (+) 13751 | 0.007501 |
| 2 1 2 1 | 1 1 1 2 | 166 56 | (-) 13751 | 0.010675 |
| 2 1 2 1 | 1 2 1 2 | 166 57 | (+) 13752 | 0.017749 |
| 2 1 2 1 | 1 2 1 2 | 166 57 | (-) 13752 | 0.023116 |
| 2 1 2 1 | 2 2 1 2 | 167 57 | (+) 13918 | -0.005799 |
| 2 1 2 1 | 2 2 1 2 | 167 57 | (-) 13918 | -0.008033 |
| 2 1 2 1 | 3 2 1 2 | 168 57 | (+) 14085 | -0.006958 |
| 2 1 2 1 | 3 2 1 2 | 168 57 | (-) 14085 | -0.008600 |
| 2 1 2 1 | 5 2 1 2 | 170 57 | (+) 14422 | -0.005386 |
| 2 1 2 1 | 5 2 1 2 | 170 57 | (-) 14422 | -0.006855 |
| 2 1 2 1 | 1 3 1 2 | 166 58 | (+) 13753 | -0.012433 |
| 2 1 2 1 | 1 3 1 2 | 166 58 | (-) 13753 | -0.017417 |
| 2 1 2 1 | 2 3 1 2 | 167 58 | (-) 13919 | 0.005148 |
| 2 1 2 1 | 3 3 1 2 | 168 58 | (+) 14086 | 0.005457 |
| 2 1 2 1 | 3 3 1 2 | 168 58 | (-) 14086 | 0.006954 |
| 2 1 2 1 | 5 3 1 2 | 170 58 | (-) 14423 | 0.005212 |
| 2 1 2 1 | 1 2 1 3 | 166 112 | (+) 13807 | 0.008990 |
| 2 1 2 1 | 1 2 1 3 | 166 112 | (-) 13807 | 0.008555 |
| 2 1 2 1 | 2 2 1 3 | 167 112 | (+) 13973 | -0.005429 |
| 2 1 2 1 | 2 2 1 3 | 167 112 | (-) 13973 | -0.006632 |
| 2 1 2 1 | 1 3 1 3 | 166 113 | (+) 13808 | -0.005472 |
| 2 1 2 1 | 5 3 1 3 | 170 113 | (-) 14478 | 0.004948 |
| 2 1 2 1 | 1 5 1 3 | 166 115 | (+) 13810 | -0.005048 |
| 3 1 3 1 | 1 1 1 2 | 197 56 | (+) 19362 | 0.007501 |
| 3 1 3 1 | 1 1 1 2 | 197 56 | (-) 19362 | 0.010675 |
| 3 1 3 1 | 1 2 1 2 | 197 57 | (+) 19363 | 0.017749 |
| 3 1 3 1 | 1 2 1 2 | 197 57 | (-) 19363 | 0.023116 |
| 3 1 3 1 | 2 2 1 2 | 198 57 | (+) 19560 | -0.005799 |
| 3 1 3 1 | 2 2 1 2 | 198 57 | (-) 19560 | -0.008033 |
| 3 1 3 1 | 3 2 1 2 | 199 57 | (+) 19758 | -0.006958 |
| 3 1 3 1 | 3 2 1 2 | 199 57 | (-) 19758 | -0.008600 |
| 3 1 3 1 | 5 2 1 2 | 201 57 | (+) 20157 | -0.005386 |
| 3 1 3 1 | 5 2 1 2 | 201 57 | (-) 20157 | -0.006855 |
| 3 1 3 1 | 1 3 1 2 | 197 58 | (+) 19364 | -0.012433 |
| 3 1 3 1 | 1 3 1 2 | 197 58 | (-) 19364 | -0.017417 |
| 3 1 3 1 | 2 3 1 2 | 198 58 | (-) 19561 | 0.005148 |
| 3 1 3 1 | 3 3 1 2 | 199 58 | (+) 19759 | 0.005457 |
| 3 1 3 1 | 3 3 1 2 | 199 58 | (-) 19759 | 0.006954 |
| 3 1 3 1 | 5 3 1 2 | 201 58 | (-) 20158 | 0.005212 |
| 3 1 3 1 | 1 2 1 3 | 197 112 | (+) 19418 | 0.008990 |
| 3 1 3 1 | 1 2 1 3 | 197 112 | (-) 19418 | 0.008555 |
| 3 1 3 1 | 2 2 1 3 | 198 112 | (+) 19615 | -0.005429 |
| 3 1 3 1 | 2 2 1 3 | 198 112 | (-) 19615 | -0.006632 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | (+) 19419 | -0.005472 |
| 3 1 3 1 | 5 3 1 3 | 201 113 | (-) 20213 | 0.004948 |
| 3 1 3 1 | 1 5 1 3 | 197 115 | (+) 19421 | -0.005048 |
| 2 2 1 1 | 1 1 3 2 | 63 32 | (-) 27863 | -0.019493 |
| 2 2 1 1 | 2 1 3 2 | 64 32 | (-) 27926 | 0.009341 |
| 2 2 1 1 | 3 1 3 2 | 65 32 | (-) 27990 | 0.011524 |
| 2 2 1 1 | 6 1 3 2 | 68 32 | (-) 28188 | 0.007606 |
| 2 2 1 1 | 1 2 3 2 | 63 33 | (-) 27864 | 0.011105 |
| 2 2 1 1 | 2 2 3 2 | 64 33 | (-) 27927 | -0.005541 |
| 2 2 1 1 | 3 2 3 2 | 65 33 | (-) 27991 | -0.006752 |
| 2 2 1 1 | 6 2 3 2 | 68 33 | (-) 28189 | -0.005144 |
| 2 2 1 1 | 1 3 3 2 | 63 34 | (-) 27865 | 0.006574 |
| 2 2 1 1 | 1 6 3 2 | 63 37 | (-) 27868 | 0.006040 |
| 2 2 1 1 | 3 1 3 3 | 65 63 | (-) 28021 | 0.013340 |
| 2 2 1 1 | 6 1 3 3 | 68 63 | (-) 28219 | 0.007236 |
| 2 2 1 1 | 3 2 3 3 | 65 64 | (-) 28022 | -0.006639 |
| 1 2 2 1 | 2 1 1 2 | 95 32 | (-) 30375 | -0.007152 |
| 1 2 2 1 | 2 1 1 3 | 95 63 | (-) 30406 | -0.014927 |
| 1 2 2 1 | 3 1 1 3 | 96 63 | (-) 30501 | 0.008923 |
| 1 2 2 1 | 2 2 1 3 | 95 64 | (-) 30407 | 0.007287 |
| 1 2 2 1 | 3 2 1 3 | 96 64 | (-) 30502 | -0.005564 |
| 3 3 1 1 | 1 1 3 2 | 63 32 | (-) 41393 | -0.019493 |
| 3 3 1 1 | 2 1 3 2 | 64 32 | (-) 41456 | 0.009341 |
| 3 3 1 1 | 3 1 3 2 | 65 32 | (-) 41520 | 0.011524 |
| 3 3 1 1 | 6 1 3 2 | 68 32 | (-) 41718 | 0.007606 |
| 3 3 1 1 | 1 2 3 2 | 63 33 | (-) 41394 | 0.011105 |
| 3 3 1 1 | 2 2 3 2 | 64 33 | (-) 41457 | -0.005541 |
| 3 3 1 1 | 3 2 3 2 | 65 33 | (-) 41521 | -0.006752 |
| 3 3 1 1 | 6 2 3 2 | 68 33 | (-) 41719 | -0.005144 |
| 3 3 1 1 | 1 3 3 2 | 63 34 | (-) 41395 | 0.006574 |
| 3 3 1 1 | 1 6 3 2 | 63 37 | (-) 41398 | 0.006040 |
| 3 3 1 1 | 3 1 3 3 | 65 63 | (-) 41551 | 0.013340 |
| 3 3 1 1 | 6 1 3 3 | 68 63 | (-) 41749 | 0.007236 |
| 3 3 1 1 | 3 2 3 3 | 65 64 | (-) 41552 | -0.006639 |
| 1 3 3 1 | 2 1 1 2 | 111 32 | (-) 45545 | -0.007152 |
| 1 3 3 1 | 2 1 1 3 | 111 63 | (-) 45576 | -0.014927 |
| 1 3 3 1 | 3 1 1 3 | 112 63 | (-) 45687 | 0.008923 |
| 1 3 3 1 | 2 2 1 3 | 111 64 | (-) 45577 | 0.007287 |
| 1 3 3 1 | 3 2 1 3 | 112 64 | (-) 45688 | -0.005564 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.198472
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
CC3 excitation energies with Omega= 0.254747
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.248619 6.765257
2 0.254735 6.931689
Converged root to diff. 0.000012 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.217851098870597
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3862 %
Double Excitation Contribution (+/-): 2.8042 % / 2.8096 %
||T1||/||T2|| : 4.1004
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 | 166 | | 0.647616 |
| 2 2 | 2 1 | 167 | | -0.195315 |
| 3 3 | 1 1 | 197 | | 0.647616 |
| 3 3 | 2 1 | 198 | | -0.195315 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 3 | 166 113 | (+) 13808 | 0.050711 |
| 2 1 2 1 | 1 3 1 3 | 166 113 | (-) 13808 | -0.049620 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | (+) 19419 | 0.050711 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | (-) 19419 | -0.049620 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.090734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.194305
Printed all double excitations greater than 0.047387
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0821 %
Double Excitation Contribution (+/-): 1.6930 % / 4.2250 %
||T1||/||T2|| : 3.9872
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 | 166 | | 0.650385 |
| 2 2 | 2 1 | 167 | | -0.197744 |
| 3 3 | 1 1 | 197 | | -0.650385 |
| 3 3 | 2 1 | 198 | | 0.197744 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 3 | 166 113 | (+) 13808 | 0.050329 |
| 2 1 2 1 | 1 3 1 3 | 166 113 | (-) 13808 | -0.051241 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | (+) 19419 | -0.050329 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | (-) 19419 | 0.051241 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | -0.099144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.193992
Printed all double excitations greater than 0.048654
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.248619
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.248703 6.767551
Converged root to diff. -0.000084 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.223883065494633
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7676 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4054 %
Double Excitation Contribution (+/-): 2.7915 % / 2.8031 %
||T1||/||T2|| : 4.1078
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 | 166 | | 0.647693 |
| 2 2 | 2 1 | 167 | | -0.195282 |
| 3 3 | 1 1 | 197 | | 0.647693 |
| 3 3 | 2 1 | 198 | | -0.195282 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 3 | 166 113 | (+) 13808 | 0.050638 |
| 2 1 2 1 | 1 3 1 3 | 166 113 | (-) 13808 | -0.049548 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | (+) 19419 | 0.050638 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | (-) 19419 | -0.049548 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.090391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.194325
Printed all double excitations greater than 0.047306
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
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= 0.391128
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2075482523 5.6476752352
2 0.3528484405 9.6014944837
3 0.3705495299 10.0831656267
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.265037734877239
@@ 2 2 -124.119737546619461
@@ 2 3 -124.102036457277322
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2258 %
Double Excitation Contribution : 8.7742 %
||T1||/||T2|| : 3.2245
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.886795 |
| 2 1 | 2 3 | 64 | | -0.260134 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.064383 |
| 1 1 2 1 | 4 44 1 1 | 97 44 | 7149 | 0.071107 |
| 1 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.094316 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.072290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9367
Printed all single excitations greater than 0.191024
Printed all double excitations greater than 0.059242
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.6198 %
Double Excitation Contribution : 21.3802 %
||T1||/||T2|| : 1.9176
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 | 94 | | -0.263217 |
| 1 2 | 2 1 | 95 | | -0.577649 |
| 1 2 | 3 1 | 96 | | 0.363614 |
| 2 1 | 1 2 | 32 | | -0.456602 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.116030 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.104379 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.193936 |
| 1 1 2 1 | 37 21 1 3 | 130 131 | 21450 | 0.093431 |
| 1 1 2 1 | 38 21 1 3 | 131 131 | 21451 | -0.108032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9089
Printed all single excitations greater than 0.177336
Printed all double excitations greater than 0.092477
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.9219 %
Double Excitation Contribution : 23.0781 %
||T1||/||T2|| : 1.8257
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 | 94 | | -0.185862 |
| 1 2 | 2 1 | 95 | | -0.419205 |
| 1 2 | 3 1 | 96 | | 0.261892 |
| 2 1 | 1 2 | 32 | | 0.620662 |
| 2 1 | 1 3 | 63 | | 0.221742 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.147520 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.144522 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.150442 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.156986 |
| 4 3 1 1 | 15 11 1 3 | 15 73 | 45163 | -0.098411 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | 0.104955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9077
Printed all single excitations greater than 0.175410
Printed all double excitations greater than 0.096079
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= 0.370550
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207634 5.650016
2 0.353116 9.608770
3 0.370895 10.092571
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= 0.370895
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207633 5.649978
2 0.353111 9.608650
3 0.370890 10.092419
Converged root to diff. 0.000006 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -124.101696392654517
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2648 %
Double Excitation Contribution : 8.7352 %
||T1||/||T2|| : 3.2323
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.887004 |
| 2 1 | 2 3 | 64 | | -0.260233 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.063859 |
| 1 1 2 1 | 4 44 1 1 | 97 44 | 7149 | 0.070922 |
| 1 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.094106 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.071815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9368
Printed all single excitations greater than 0.191065
Printed all double excitations greater than 0.059111
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.9323 %
Double Excitation Contribution : 21.0677 %
||T1||/||T2|| : 1.9356
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 | 94 | | -0.264851 |
| 1 2 | 2 1 | 95 | | -0.582072 |
| 1 2 | 3 1 | 96 | | 0.366013 |
| 2 1 | 1 2 | 32 | | -0.451973 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.114704 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.103230 |
| 2 1 1 1 | 20 22 1 3 | 20 132 | 21504 | 0.092237 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.190450 |
| 1 1 2 1 | 37 21 1 3 | 130 131 | 21450 | 0.093522 |
| 1 1 2 1 | 38 21 1 3 | 131 131 | 21451 | -0.108288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9145
Printed all single excitations greater than 0.177688
Printed all double excitations greater than 0.091799
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.0933 %
Double Excitation Contribution : 22.9067 %
||T1||/||T2|| : 1.8345
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 | 94 | | -0.184011 |
| 1 2 | 2 1 | 95 | | -0.415453 |
| 1 2 | 3 1 | 96 | | 0.259324 |
| 2 1 | 1 2 | 32 | | 0.625588 |
| 2 1 | 1 3 | 63 | | 0.222657 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.148392 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.145518 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.148918 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.156623 |
| 4 3 1 1 | 15 11 1 3 | 15 73 | 45163 | -0.096434 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | 0.104138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9081
Printed all single excitations greater than 0.175606
Printed all double excitations greater than 0.095722
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= 0.353111
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207706 5.651958
2 0.353332 9.614650
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= 0.353332
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207705 5.651935
2 0.353329 9.614577
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 -124.119256776766719
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2971 %
Double Excitation Contribution : 8.7029 %
||T1||/||T2|| : 3.2389
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.887178 |
| 2 1 | 2 3 | 64 | | -0.260321 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.063433 |
| 1 1 2 1 | 4 44 1 1 | 97 44 | 7149 | 0.070768 |
| 1 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.093939 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.071426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9369
Printed all single excitations greater than 0.191099
Printed all double excitations greater than 0.059001
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.1832 %
Double Excitation Contribution : 20.8168 %
||T1||/||T2|| : 1.9503
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 | 94 | | -0.265902 |
| 1 2 | 2 1 | 95 | | -0.585905 |
| 1 2 | 3 1 | 96 | | 0.367841 |
| 2 1 | 1 2 | 32 | | -0.448069 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.113772 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.102331 |
| 2 1 1 1 | 20 22 1 3 | 20 132 | 21504 | 0.092196 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.187508 |
| 1 1 2 1 | 37 21 1 3 | 130 131 | 21450 | 0.093630 |
| 1 1 2 1 | 38 21 1 3 | 131 131 | 21451 | -0.108546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9153
Printed all single excitations greater than 0.177970
Printed all double excitations greater than 0.091251
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.207705
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208259 5.667019
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.208259
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208257 5.666971
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 -124.264328629910040
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5311 %
Double Excitation Contribution : 8.4689 %
||T1||/||T2|| : 3.2875
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.888395 |
| 2 1 | 2 3 | 64 | | -0.261090 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.060296 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.058946 |
| 1 1 2 1 | 4 44 1 1 | 97 44 | 7149 | 0.069624 |
| 1 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.092688 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.068523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9395
Printed all single excitations greater than 0.191344
Printed all double excitations greater than 0.058203
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
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= 0.352279
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1201089244 3.2683300899
2 0.3200367715 8.7086435503
3 0.3455050445 9.4016705131
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.352477062733342
@@ 2 2 -124.152549215678647
@@ 2 3 -124.127080942640887
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0403 %
Double Excitation Contribution (+/-): 0.1636 % / 0.7961 %
||T1||/||T2|| : 10.1585
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.913430 |
| 2 1 | 2 3 | 64 | | -0.359523 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.022348 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.021922 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.020100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.199038
Printed all double excitations greater than 0.019593
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1207 %
Double Excitation Contribution (+/-): 1.6117 % / 6.2676 %
||T1||/||T2|| : 3.4193
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.865127 |
| 2 1 | 2 2 | 33 | | -0.304632 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.063487 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.067758 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | 0.080933 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.099906 |
| 1 1 2 1 | 4 44 1 1 | 97 44 | (-) 7149 | 0.058168 |
| 1 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | -0.073444 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.071456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9382
Printed all single excitations greater than 0.191959
Printed all double excitations greater than 0.056140
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4017 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8050 %
Double Excitation Contribution (+/-): 0.9443 % / 4.2507 %
||T1||/||T2|| : 4.2719
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 | 94 | | 0.335262 |
| 1 2 | 2 1 | 95 | | 0.731953 |
| 1 2 | 3 1 | 96 | | -0.481698 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 22 1 3 | 20 132 | (-) 21504 | 0.053414 |
| 2 1 1 1 | 20 22 2 3 | 51 132 | (-) 21535 | 0.048872 |
| 1 1 2 1 | 37 21 1 3 | 130 131 | (-) 21450 | 0.046843 |
| 1 1 2 1 | 38 21 1 3 | 131 131 | (-) 21451 | -0.060737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9441
Printed all single excitations greater than 0.194736
Printed all double excitations greater than 0.045585
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= 0.345505
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120117 3.268539
2 0.320151 8.711760
3 0.345545 9.402750
Converged root to diff. -0.000040 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -124.127041287202275
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0415 %
Double Excitation Contribution (+/-): 0.1633 % / 0.7953 %
||T1||/||T2|| : 10.1650
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.913423 |
| 2 1 | 2 3 | 64 | | -0.359551 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.022354 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.021928 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.020067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.199039
Printed all double excitations greater than 0.019581
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1711 %
Double Excitation Contribution (+/-): 1.5978 % / 6.2311 %
||T1||/||T2|| : 3.4312
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.865169 |
| 2 1 | 2 2 | 33 | | -0.304650 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.063418 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.067702 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | 0.080317 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.099222 |
| 1 1 2 1 | 4 44 1 1 | 97 44 | (-) 7149 | 0.058055 |
| 1 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | -0.073354 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.070993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9381
Printed all single excitations greater than 0.192012
Printed all double excitations greater than 0.055960
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8243 %
Double Excitation Contribution (+/-): 0.9396 % / 4.2361 %
||T1||/||T2|| : 4.2803
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 | 94 | | 0.335103 |
| 1 2 | 2 1 | 95 | | 0.731947 |
| 1 2 | 3 1 | 96 | | -0.481521 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 22 1 3 | 20 132 | (-) 21504 | 0.053275 |
| 2 1 1 1 | 20 22 2 3 | 51 132 | (-) 21535 | 0.048714 |
| 1 1 2 1 | 37 21 1 3 | 130 131 | (-) 21450 | 0.046773 |
| 1 1 2 1 | 38 21 1 3 | 131 131 | (-) 21451 | -0.060655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9439
Printed all single excitations greater than 0.194756
Printed all double excitations greater than 0.045500
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= 0.320151
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120149 3.269423
2 0.320540 8.722343
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= 0.320540
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120149 3.269427
2 0.320542 8.722381
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 -124.152044358486265
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0471 %
Double Excitation Contribution (+/-): 0.1619 % / 0.7910 %
||T1||/||T2|| : 10.1950
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.913400 |
| 2 1 | 2 3 | 64 | | -0.359657 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.022328 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.021917 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.019909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.199045
Printed all double excitations greater than 0.019524
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3682 %
Double Excitation Contribution (+/-): 1.5376 % / 6.0941 %
||T1||/||T2|| : 3.4790
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.865499 |
| 2 1 | 2 2 | 33 | | -0.304779 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.063471 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.067775 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | 0.077533 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.096401 |
| 1 1 2 1 | 4 44 1 1 | 97 44 | (-) 7149 | 0.057723 |
| 1 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | -0.073037 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.068751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9377
Printed all single excitations greater than 0.192217
Printed all double excitations greater than 0.055251
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.120149
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120376 3.275610
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.120376
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120377 3.275612
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 -124.352209455527330
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0843 %
Double Excitation Contribution (+/-): 0.1534 % / 0.7624 %
||T1||/||T2|| : 10.4020
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.913257 |
| 2 1 | 2 3 | 64 | | -0.360328 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.022200 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.021872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.199082
Printed all double excitations greater than 0.019139
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
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= 0.391128
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2075482523 5.6476752352
2 0.3528484405 9.6014944837
3 0.3705495299 10.0831656267
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.265037734877239
@@ 3 2 -124.119737546619461
@@ 3 3 -124.102036457277322
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2258 %
Double Excitation Contribution : 8.7742 %
||T1||/||T2|| : 3.2245
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.886795 |
| 3 1 | 2 3 | 64 | | -0.260134 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.072290 |
| 4 1 2 1 | 4 44 1 1 | 97 44 | 7149 | 0.071107 |
| 4 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.094316 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.064383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9367
Printed all single excitations greater than 0.191024
Printed all double excitations greater than 0.059242
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.6198 %
Double Excitation Contribution : 21.3802 %
||T1||/||T2|| : 1.9176
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 | 110 | | -0.263217 |
| 1 3 | 2 1 | 111 | | -0.577649 |
| 1 3 | 3 1 | 112 | | 0.363614 |
| 3 1 | 1 2 | 32 | | -0.456602 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.116030 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.104379 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.193936 |
| 1 1 3 1 | 45 43 1 3 | 154 153 | 25082 | 0.093431 |
| 1 1 3 1 | 46 43 1 3 | 155 153 | 25083 | -0.108032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9089
Printed all single excitations greater than 0.177336
Printed all double excitations greater than 0.092477
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.9219 %
Double Excitation Contribution : 23.0781 %
||T1||/||T2|| : 1.8257
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 | 110 | | -0.185862 |
| 1 3 | 2 1 | 111 | | -0.419205 |
| 1 3 | 3 1 | 112 | | 0.261892 |
| 3 1 | 1 2 | 32 | | 0.620662 |
| 3 1 | 1 3 | 63 | | 0.221742 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.147520 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.144522 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.156986 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.150442 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | 0.104955 |
| 4 1 1 2 | 7 26 3 1 | 39 119 | 50247 | -0.098411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9077
Printed all single excitations greater than 0.175410
Printed all double excitations greater than 0.096079
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= 0.370550
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207634 5.650016
2 0.353116 9.608770
3 0.370895 10.092571
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= 0.370895
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207633 5.649978
2 0.353111 9.608650
3 0.370890 10.092419
Converged root to diff. 0.000006 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -124.101696392654503
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2648 %
Double Excitation Contribution : 8.7352 %
||T1||/||T2|| : 3.2323
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.887004 |
| 3 1 | 2 3 | 64 | | -0.260233 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.071815 |
| 4 1 2 1 | 4 44 1 1 | 97 44 | 7149 | 0.070922 |
| 4 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.094106 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.063859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9368
Printed all single excitations greater than 0.191065
Printed all double excitations greater than 0.059111
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.9323 %
Double Excitation Contribution : 21.0677 %
||T1||/||T2|| : 1.9356
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 | 110 | | -0.264851 |
| 1 3 | 2 1 | 111 | | -0.582072 |
| 1 3 | 3 1 | 112 | | 0.366013 |
| 3 1 | 1 2 | 32 | | -0.451973 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.114704 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.103230 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.190450 |
| 3 1 1 1 | 13 44 3 3 | 75 154 | 25167 | 0.092237 |
| 1 1 3 1 | 45 43 1 3 | 154 153 | 25082 | 0.093522 |
| 1 1 3 1 | 46 43 1 3 | 155 153 | 25083 | -0.108288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9145
Printed all single excitations greater than 0.177688
Printed all double excitations greater than 0.091799
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.0933 %
Double Excitation Contribution : 22.9067 %
||T1||/||T2|| : 1.8345
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 | 110 | | -0.184011 |
| 1 3 | 2 1 | 111 | | -0.415453 |
| 1 3 | 3 1 | 112 | | 0.259324 |
| 3 1 | 1 2 | 32 | | 0.625588 |
| 3 1 | 1 3 | 63 | | 0.222657 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.148392 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.145518 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.156623 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.148918 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | 0.104138 |
| 4 1 1 2 | 7 26 3 1 | 39 119 | 50247 | -0.096434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9081
Printed all single excitations greater than 0.175606
Printed all double excitations greater than 0.095722
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= 0.353111
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207706 5.651958
2 0.353332 9.614650
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= 0.353332
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207705 5.651935
2 0.353329 9.614577
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 -124.119256776766719
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2971 %
Double Excitation Contribution : 8.7029 %
||T1||/||T2|| : 3.2389
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.887178 |
| 3 1 | 2 3 | 64 | | -0.260321 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.071426 |
| 4 1 2 1 | 4 44 1 1 | 97 44 | 7149 | 0.070768 |
| 4 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.093939 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.063433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9369
Printed all single excitations greater than 0.191099
Printed all double excitations greater than 0.059001
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.1832 %
Double Excitation Contribution : 20.8168 %
||T1||/||T2|| : 1.9503
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 | 110 | | -0.265902 |
| 1 3 | 2 1 | 111 | | -0.585905 |
| 1 3 | 3 1 | 112 | | 0.367841 |
| 3 1 | 1 2 | 32 | | -0.448069 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.113772 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.102331 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.187508 |
| 3 1 1 1 | 13 44 3 3 | 75 154 | 25167 | 0.092196 |
| 1 1 3 1 | 45 43 1 3 | 154 153 | 25082 | 0.093630 |
| 1 1 3 1 | 46 43 1 3 | 155 153 | 25083 | -0.108546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9153
Printed all single excitations greater than 0.177970
Printed all double excitations greater than 0.091251
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.207705
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208259 5.667019
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.208259
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208257 5.666971
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 -124.264328629910025
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5311 %
Double Excitation Contribution : 8.4689 %
||T1||/||T2|| : 3.2875
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.888395 |
| 3 1 | 2 3 | 64 | | -0.261090 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.068523 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.058946 |
| 4 1 2 1 | 4 44 1 1 | 97 44 | 7149 | 0.069624 |
| 4 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.092688 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.060296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9395
Printed all single excitations greater than 0.191344
Printed all double excitations greater than 0.058203
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
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= 0.352279
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1201089244 3.2683300899
2 0.3200367715 8.7086435503
3 0.3455050445 9.4016705131
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.352477062733342
@@ 3 2 -124.152549215678647
@@ 3 3 -124.127080942640887
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0403 %
Double Excitation Contribution (+/-): 0.1636 % / 0.7961 %
||T1||/||T2|| : 10.1585
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.913430 |
| 3 1 | 2 3 | 64 | | -0.359523 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.022348 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.021922 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.020100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.199038
Printed all double excitations greater than 0.019593
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1207 %
Double Excitation Contribution (+/-): 1.6117 % / 6.2676 %
||T1||/||T2|| : 3.4193
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.865127 |
| 3 1 | 2 2 | 33 | | -0.304632 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.063487 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.067758 |
| 4 1 2 1 | 4 44 1 1 | 97 44 | (-) 7149 | 0.058168 |
| 4 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | -0.073444 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.099906 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | -0.080933 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.071456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9382
Printed all single excitations greater than 0.191959
Printed all double excitations greater than 0.056140
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4017 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8050 %
Double Excitation Contribution (+/-): 0.9443 % / 4.2507 %
||T1||/||T2|| : 4.2719
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 | 110 | | 0.335262 |
| 1 3 | 2 1 | 111 | | 0.731953 |
| 1 3 | 3 1 | 112 | | -0.481698 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 44 2 3 | 44 154 | (-) 25136 | 0.048872 |
| 3 1 1 1 | 13 44 3 3 | 75 154 | (-) 25167 | 0.053414 |
| 1 1 3 1 | 45 43 1 3 | 154 153 | (-) 25082 | 0.046843 |
| 1 1 3 1 | 46 43 1 3 | 155 153 | (-) 25083 | -0.060737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9441
Printed all single excitations greater than 0.194736
Printed all double excitations greater than 0.045585
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= 0.345505
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120117 3.268539
2 0.320151 8.711760
3 0.345545 9.402750
Converged root to diff. -0.000040 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -124.127041287202275
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0415 %
Double Excitation Contribution (+/-): 0.1633 % / 0.7953 %
||T1||/||T2|| : 10.1650
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.913423 |
| 3 1 | 2 3 | 64 | | -0.359551 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.022354 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.021928 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.020067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.199039
Printed all double excitations greater than 0.019581
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1711 %
Double Excitation Contribution (+/-): 1.5978 % / 6.2311 %
||T1||/||T2|| : 3.4312
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.865169 |
| 3 1 | 2 2 | 33 | | -0.304650 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.063418 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.067702 |
| 4 1 2 1 | 4 44 1 1 | 97 44 | (-) 7149 | 0.058055 |
| 4 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | -0.073354 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.099222 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | -0.080317 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.070993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9381
Printed all single excitations greater than 0.192012
Printed all double excitations greater than 0.055960
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8243 %
Double Excitation Contribution (+/-): 0.9396 % / 4.2361 %
||T1||/||T2|| : 4.2803
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 | 110 | | 0.335103 |
| 1 3 | 2 1 | 111 | | 0.731947 |
| 1 3 | 3 1 | 112 | | -0.481521 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 44 2 3 | 44 154 | (-) 25136 | 0.048714 |
| 3 1 1 1 | 13 44 3 3 | 75 154 | (-) 25167 | 0.053275 |
| 1 1 3 1 | 45 43 1 3 | 154 153 | (-) 25082 | 0.046773 |
| 1 1 3 1 | 46 43 1 3 | 155 153 | (-) 25083 | -0.060655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9439
Printed all single excitations greater than 0.194756
Printed all double excitations greater than 0.045500
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= 0.320151
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120149 3.269423
2 0.320540 8.722343
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= 0.320540
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120149 3.269427
2 0.320542 8.722381
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 -124.152044358486251
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0471 %
Double Excitation Contribution (+/-): 0.1619 % / 0.7910 %
||T1||/||T2|| : 10.1950
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.913400 |
| 3 1 | 2 3 | 64 | | -0.359657 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.022328 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.021917 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.019909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.199045
Printed all double excitations greater than 0.019524
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3682 %
Double Excitation Contribution (+/-): 1.5376 % / 6.0941 %
||T1||/||T2|| : 3.4790
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.865499 |
| 3 1 | 2 2 | 33 | | -0.304779 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.063471 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.067775 |
| 4 1 2 1 | 4 44 1 1 | 97 44 | (-) 7149 | 0.057723 |
| 4 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | -0.073037 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.096401 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | -0.077533 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.068751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9377
Printed all single excitations greater than 0.192217
Printed all double excitations greater than 0.055251
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.120149
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120376 3.275610
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.120376
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120377 3.275612
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 -124.352209455527330
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0843 %
Double Excitation Contribution (+/-): 0.1534 % / 0.7624 %
||T1||/||T2|| : 10.4020
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.913257 |
| 3 1 | 2 3 | 64 | | -0.360328 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.022200 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.021872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.199082
Printed all double excitations greater than 0.019139
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 51976
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= 0.413145
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2537231262 6.9041574707
2 0.2566794669 6.9846035922
3 0.3679650040 10.0128370996
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.218862860942224
@@ 4 2 -124.215906520283696
@@ 4 3 -124.104620983171969
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9042 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.6634 %
Double Excitation Contribution : 18.3366 %
||T1||/||T2|| : 2.1103
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 | 80 | | 0.605987 |
| 2 3 | 2 1 | 81 | | -0.188787 |
| 3 2 | 1 1 | 49 | | 0.605987 |
| 3 2 | 2 1 | 50 | | -0.188787 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | -0.091815 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.098478 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | -0.091815 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | 0.098478 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.113231 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.108730 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.108730 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.113231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9441
Printed all single excitations greater than 0.180736
Printed all double excitations greater than 0.085643
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.9854 %
Double Excitation Contribution : 17.0146 %
||T1||/||T2|| : 2.2085
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 | 80 | | -0.611198 |
| 2 3 | 2 1 | 81 | | 0.189373 |
| 3 2 | 1 1 | 49 | | 0.611198 |
| 3 2 | 2 1 | 50 | | -0.189373 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | -0.092919 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.099257 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | 0.092919 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | -0.099257 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.108076 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.108076 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.108076 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.108076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9500
Printed all single excitations greater than 0.182193
Printed all double excitations greater than 0.082498
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.9660 %
Double Excitation Contribution : 92.0340 %
||T1||/||T2|| : 0.2942
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 | 80 | | 0.069043 |
| 3 2 | 1 1 | 49 | | 0.069043 |
| 4 1 | 1 3 | 33 | | -0.242729 |
| 4 1 | 2 3 | 34 | | -0.091805 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.836047 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.292333 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.292333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.056448
Printed all double excitations greater than 0.191869
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= 0.367965
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.254535 6.926250
2 0.257447 7.005495
3 0.369165 10.045489
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= 0.369165
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.254512 6.925614
2 0.257425 7.004880
3 0.369134 10.044641
Converged root to diff. 0.000031 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -124.103452198106794
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.0507 %
Double Excitation Contribution : 17.9493 %
||T1||/||T2|| : 2.1380
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 | 80 | | 0.607550 |
| 2 3 | 2 1 | 81 | | -0.188810 |
| 3 2 | 1 1 | 49 | | 0.607550 |
| 3 2 | 2 1 | 50 | | -0.188810 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | -0.090640 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.097543 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | -0.090640 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | 0.097543 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.111207 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.106594 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.106594 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.111207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9447
Printed all single excitations greater than 0.181164
Printed all double excitations greater than 0.084733
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.3741 %
Double Excitation Contribution : 16.6259 %
||T1||/||T2|| : 2.2394
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 | 80 | | -0.612761 |
| 2 3 | 2 1 | 81 | | 0.189360 |
| 3 2 | 1 1 | 49 | | 0.612761 |
| 3 2 | 2 1 | 50 | | -0.189360 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | -0.091772 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.098343 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | 0.091772 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | -0.098343 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.105827 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.105827 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.105827 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.105827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9506
Printed all single excitations greater than 0.182619
Printed all double excitations greater than 0.081550
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.0758 %
Double Excitation Contribution : 91.9242 %
||T1||/||T2|| : 0.2964
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 | 80 | | 0.069487 |
| 3 2 | 1 1 | 49 | | 0.069487 |
| 4 1 | 1 3 | 33 | | -0.244607 |
| 4 1 | 2 3 | 34 | | -0.092201 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.835406 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.292492 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.292492 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.056836
Printed all double excitations greater than 0.191754
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= 0.257425
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.256301 6.974300
2 0.259117 7.050935
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= 0.259117
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.256273 6.973548
2 0.259089 7.050181
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 -124.213496606908308
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.8958 %
Double Excitation Contribution : 17.1042 %
||T1||/||T2|| : 2.2015
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 | 80 | | 0.610956 |
| 2 3 | 2 1 | 81 | | -0.188832 |
| 3 2 | 1 1 | 49 | | 0.610956 |
| 3 2 | 2 1 | 50 | | -0.188832 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | -0.087980 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.095426 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | -0.087980 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | 0.095426 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.106744 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.101905 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.101905 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.106744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9461
Printed all single excitations greater than 0.182094
Printed all double excitations greater than 0.082714
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.2212 %
Double Excitation Contribution : 15.7788 %
||T1||/||T2|| : 2.3103
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 | 80 | | -0.616142 |
| 2 3 | 2 1 | 81 | | 0.189367 |
| 3 2 | 1 1 | 49 | | 0.616142 |
| 3 2 | 2 1 | 50 | | -0.189367 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | -0.089166 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.096256 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | 0.089166 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | -0.096256 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.100897 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.100897 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.100897 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.100897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9519
Printed all single excitations greater than 0.183544
Printed all double excitations greater than 0.079445
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.256273
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.256317 6.974742
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 -124.216268914872586
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.9145 %
Double Excitation Contribution : 17.0855 %
||T1||/||T2|| : 2.2029
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 | 80 | | 0.611026 |
| 2 3 | 2 1 | 81 | | -0.188853 |
| 3 2 | 1 1 | 49 | | 0.611026 |
| 3 2 | 2 1 | 50 | | -0.188853 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | -0.087946 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.095384 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | -0.087946 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | 0.095384 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.106640 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.101801 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.101801 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.106640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9461
Printed all single excitations greater than 0.182115
Printed all double excitations greater than 0.082669
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 103842
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= 0.394951
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2529012011 6.8817917506
2 0.2548829857 6.9357188523
3 0.3319970097 9.0340981862
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.219684786057115
@@ 4 2 -124.217703001473978
@@ 4 3 -124.140588977515847
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6321 %
Double Excitation Contribution (+/-): 1.8070 % / 4.5609 %
||T1||/||T2|| : 3.8345
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 | 80 | | 0.648486 |
| 2 3 | 2 1 | 81 | | -0.198501 |
| 3 2 | 1 1 | 49 | | 0.648486 |
| 3 2 | 2 1 | 50 | | -0.198501 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | 0.051966 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | -0.052796 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | 0.051966 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | -0.052796 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.055557 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.051140 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.051140 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.055557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.193527
Printed all double excitations greater than 0.050469
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8450 %
Double Excitation Contribution (+/-): 1.8802 % / 5.2747 %
||T1||/||T2|| : 3.6023
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 | 80 | | -0.646537 |
| 2 3 | 2 1 | 81 | | 0.199453 |
| 3 2 | 1 1 | 49 | | 0.646537 |
| 3 2 | 2 1 | 50 | | -0.199453 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.058184 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.059134 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.059134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.192712
Printed all double excitations greater than 0.053498
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.0369 %
Double Excitation Contribution (+/-): 8.1210 % / 84.8421 %
||T1||/||T2|| : 0.2751
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 | 80 | | -0.178507 |
| 3 2 | 1 1 | 49 | | 0.178507 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 3 | 32 63 | (+) 10200 | 0.238285 |
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.779121 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.294574 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.294574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9493
Printed all single excitations greater than 0.053054
Printed all double excitations greater than 0.192835
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= 0.331997
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.253787 6.905883
2 0.255891 6.963142
3 0.334237 9.095042
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= 0.334237
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.253751 6.904911
2 0.255851 6.962053
3 0.334160 9.092952
Converged root to diff. 0.000077 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -124.138426137191857
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8440 %
Double Excitation Contribution (+/-): 1.7527 % / 4.4033 %
||T1||/||T2|| : 3.9044
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 | 80 | | 0.649391 |
| 2 3 | 2 1 | 81 | | -0.198106 |
| 3 2 | 1 1 | 49 | | 0.649391 |
| 3 2 | 2 1 | 50 | | -0.198106 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | 0.051190 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | -0.052096 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | 0.051190 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | -0.052096 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.053845 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.053845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.193746
Printed all double excitations greater than 0.049623
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9621 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0790 %
Double Excitation Contribution (+/-): 1.8219 % / 5.0991 %
||T1||/||T2|| : 3.6672
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 | 80 | | -0.647528 |
| 2 3 | 2 1 | 81 | | 0.199099 |
| 3 2 | 1 1 | 49 | | 0.647528 |
| 3 2 | 2 1 | 50 | | -0.199099 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.056958 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.057549 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.057549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.192955
Printed all double excitations greater than 0.052616
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.0565 %
Double Excitation Contribution (+/-): 7.9501 % / 84.9935 %
||T1||/||T2|| : 0.2755
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 | 80 | | -0.178852 |
| 3 2 | 1 1 | 49 | | 0.178852 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 3 | 32 63 | (+) 10200 | 0.235572 |
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.780476 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.295356 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.295356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9503
Printed all single excitations greater than 0.053128
Printed all double excitations greater than 0.192814
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= 0.255851
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.254756 6.932269
2 0.256993 6.993142
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= 0.256993
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.254768 6.932601
2 0.256973 6.992585
Converged root to diff. 0.000020 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.215613201897554
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0826 %
Double Excitation Contribution (+/-): 1.6920 % / 4.2254 %
||T1||/||T2|| : 3.9874
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 | 80 | | 0.650392 |
| 2 3 | 2 1 | 81 | | -0.197719 |
| 3 2 | 1 1 | 49 | | 0.650392 |
| 3 2 | 2 1 | 50 | | -0.197719 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | 0.050311 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | -0.051246 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | 0.050311 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | -0.051246 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.051910 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.051910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.193992
Printed all double excitations greater than 0.048651
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9926 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3387 %
Double Excitation Contribution (+/-): 1.7576 % / 4.9037 %
||T1||/||T2|| : 3.7433
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 | 80 | | -0.648633 |
| 2 3 | 2 1 | 81 | | 0.198687 |
| 3 2 | 1 1 | 49 | | 0.648633 |
| 3 2 | 2 1 | 50 | | -0.198687 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.055642 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.055759 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.055759 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.193224
Printed all double excitations greater than 0.051619
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.254768
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.254745 6.931954
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 -124.217841347506223
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9320 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0826 %
Double Excitation Contribution (+/-): 1.6920 % / 4.2254 %
||T1||/||T2|| : 3.9874
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 | 80 | | 0.650392 |
| 2 3 | 2 1 | 81 | | -0.197719 |
| 3 2 | 1 1 | 49 | | 0.650392 |
| 3 2 | 2 1 | 50 | | -0.197719 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | 0.050311 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | -0.051246 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | 0.050311 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | -0.051246 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.051910 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.051910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.193992
Printed all double excitations greater than 0.048651
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -124.0797962447
Total MP2 energy: -124.4458369783
Total CC2 energy: -124.4567018780
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2429874 | 6.61202 | 53329.564 | 90.67 |
| ^1A1 | 2 | 0.2462952 | 6.70203 | 54055.558 | 88.49 |
| ^1A1 | 3 | 0.3413258 | 9.28795 | 74912.355 | 95.15 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2354016 | 6.40560 | 51664.671 | 96.53 |
| ^3A1 | 2 | 0.2409983 | 6.55790 | 52893.002 | 96.29 |
| ^3A1 | 3 | 0.2550713 | 6.94084 | 55981.674 | 99.18 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2052710 | 5.58571 | 45051.768 | 94.87 |
| ^1B1 | 2 | 0.3573098 | 9.72289 | 78420.435 | 91.54 |
| ^1B1 | 3 | 0.3833806 | 10.43232 | 84142.314 | 92.15 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1104608 | 3.00579 | 24243.346 | 99.48 |
| ^3B1 | 2 | 0.3255442 | 8.85851 | 71448.685 | 97.14 |
| ^3B1 | 3 | 0.3452512 | 9.39476 | 75773.879 | 97.24 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2052710 | 5.58571 | 45051.768 | 94.87 |
| ^1B2 | 2 | 0.3573098 | 9.72289 | 78420.435 | 91.54 |
| ^1B2 | 3 | 0.3833806 | 10.43232 | 84142.314 | 92.15 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1104608 | 3.00579 | 24243.346 | 99.48 |
| ^3B2 | 2 | 0.3255442 | 8.85851 | 71448.685 | 97.14 |
| ^3B2 | 3 | 0.3452512 | 9.39476 | 75773.879 | 97.24 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2429872 | 6.61202 | 53329.533 | 88.92 |
| ^1A2 | 2 | 0.2446736 | 6.65791 | 53699.652 | 89.57 |
| ^1A2 | 3 | 0.4783536 | 13.01666 | 104986.486 | 89.39 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2409981 | 6.55789 | 52892.967 | 96.29 |
| ^3A2 | 2 | 0.2443773 | 6.64984 | 53634.615 | 96.04 |
| ^3A2 | 3 | 0.4789874 | 13.03391 | 105125.592 | 95.82 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.2137145029
2 ^1A1 -124.2104066295
3 ^1A1 -124.1153760717
1 ^3A1 -124.2213003150
2 ^3A1 -124.2157036244
3 ^3A1 -124.2016306018
1 ^1B1 -124.2514309195
2 ^1B1 -124.0993920838
3 ^1B1 -124.0733212840
1 ^3B1 -124.3462410651
2 ^3B1 -124.1311577118
3 ^3B1 -124.1114506769
1 ^1B2 -124.2514309195
2 ^1B2 -124.0993920838
3 ^1B2 -124.0733212840
1 ^3B2 -124.3462410651
2 ^3B2 -124.1311577118
3 ^3B2 -124.1114506769
1 ^1A2 -124.2137146464
2 ^1A2 -124.2120282579
3 ^1A2 -123.9783482473
1 ^3A2 -124.2157037863
2 ^3A2 -124.2123245879
3 ^3A2 -123.9777144346
Total SCF energy: -124.0797962447
Total RSTAR energy: -124.4567018780
Total CCSD energy: -124.4538366585
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2765044 | 7.52407 | 60685.703 | 91.92 |
| ^1A1 | 2 | 0.2952609 | 8.03446 | 64802.266 | 92.63 |
| ^1A1 | 3 | 0.3548524 | 9.65602 | 77881.091 | 91.54 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2590631 | 7.04946 | 56857.768 | 98.93 |
| ^3A1 | 2 | 0.2637773 | 7.17775 | 57892.436 | 97.62 |
| ^3A1 | 3 | 0.2721910 | 7.40669 | 59739.018 | 97.30 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2108785 | 5.73830 | 46282.480 | 93.55 |
| ^1B1 | 2 | 0.3656593 | 9.95010 | 80252.940 | 91.17 |
| ^1B1 | 3 | 0.3911280 | 10.64313 | 85842.662 | 88.36 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1185090 | 3.22479 | 26009.708 | 99.35 |
| ^3B1 | 2 | 0.3352722 | 9.12322 | 73583.750 | 97.17 |
| ^3B1 | 3 | 0.3522789 | 9.58600 | 77316.287 | 97.58 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2108785 | 5.73830 | 46282.480 | 93.55 |
| ^1B2 | 2 | 0.3656593 | 9.95010 | 80252.940 | 91.17 |
| ^1B2 | 3 | 0.3911280 | 10.64313 | 85842.662 | 88.36 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1185090 | 3.22479 | 26009.708 | 99.35 |
| ^3B2 | 2 | 0.3352722 | 9.12322 | 73583.750 | 97.17 |
| ^3B2 | 3 | 0.3522789 | 9.58600 | 77316.287 | 97.58 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2765053 | 7.52409 | 60685.908 | 91.04 |
| ^1A2 | 2 | 0.2789374 | 7.59027 | 61219.692 | 92.43 |
| ^1A2 | 3 | 0.4131445 | 11.24223 | 90674.741 | 13.40 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2721902 | 7.40667 | 59738.849 | 97.30 |
| ^3A2 | 2 | 0.2761639 | 7.51480 | 60610.965 | 96.81 |
| ^3A2 | 3 | 0.3949513 | 10.74717 | 86681.784 | 6.73 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.1773322460
2 ^1A1 -124.1585758045
3 ^1A1 -124.0989842956
1 ^3A1 -124.1947736034
2 ^3A1 -124.1900593093
3 ^3A1 -124.1816456637
1 ^1B1 -124.2429581635
2 ^1B1 -124.0881773540
3 ^1B1 -124.0627087063
1 ^3B1 -124.3353277063
2 ^3B1 -124.1185644200
3 ^3B1 -124.1015577301
1 ^1B2 -124.2429581635
2 ^1B2 -124.0881773540
3 ^1B2 -124.0627087063
1 ^3B2 -124.3353277063
2 ^3B2 -124.1185644200
3 ^3B2 -124.1015577301
1 ^1A2 -124.1773313131
2 ^1A2 -124.1748992146
3 ^1A2 -124.0406921367
1 ^3A2 -124.1816464305
2 ^3A2 -124.1776727776
3 ^3A2 -124.0588853876
Total SCF energy: -124.0797962447
Total RSTAR energy: -124.4538366585
Total CC3 energy: -124.4725859872
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2563150 | 6.97469 | 56254.638 | 85.08 |
| ^1A1 | 2 | 0.2665708 | 7.25376 | 58505.528 | 82.82 |
| ^1A1 | 3 | 0.3448601 | 9.38412 | 75688.032 | 88.42 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2487029 | 6.76755 | 54583.982 | 94.41 |
| ^3A1 | 2 | 0.2547349 | 6.93169 | 55907.845 | 94.08 |
| ^3A1 | 3 | 0.2559310 | 6.96424 | 56170.361 | 98.48 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2082574 | 5.66697 | 45707.206 | 91.53 |
| ^1B1 | 2 | 0.3533292 | 9.61458 | 77546.797 | 79.18 |
| ^1B1 | 3 | 0.3708896 | 10.09242 | 81400.856 | 77.09 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1203765 | 3.27561 | 26419.595 | 99.08 |
| ^3B1 | 2 | 0.3205416 | 8.72238 | 70350.755 | 92.37 |
| ^3B1 | 3 | 0.3455447 | 9.40275 | 75838.295 | 94.82 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2082574 | 5.66697 | 45707.206 | 91.53 |
| ^1B2 | 2 | 0.3533292 | 9.61458 | 77546.797 | 79.18 |
| ^1B2 | 3 | 0.3708896 | 10.09242 | 81400.856 | 77.09 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1203765 | 3.27561 | 26419.595 | 99.08 |
| ^3B2 | 2 | 0.3205416 | 8.72238 | 70350.755 | 92.37 |
| ^3B2 | 3 | 0.3455447 | 9.40275 | 75838.295 | 94.82 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2563171 | 6.97474 | 56255.094 | 82.91 |
| ^1A2 | 2 | 0.2590894 | 7.05018 | 56863.546 | 84.22 |
| ^1A2 | 3 | 0.3691338 | 10.04464 | 81015.502 | 8.08 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2547446 | 6.93195 | 55909.985 | 94.08 |
| ^3A2 | 2 | 0.2569728 | 6.99259 | 56399.007 | 93.34 |
| ^3A2 | 3 | 0.3341598 | 9.09295 | 73339.609 | 7.06 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.2162709968
2 ^1A1 -124.2060151848
3 ^1A1 -124.1277259336
1 ^3A1 -124.2238830655
2 ^3A1 -124.2178510989
3 ^3A1 -124.2166549875
1 ^1B1 -124.2643286299
2 ^1B1 -124.1192567768
3 ^1B1 -124.1016963927
1 ^3B1 -124.3522094555
2 ^3B1 -124.1520443585
3 ^3B1 -124.1270412872
1 ^1B2 -124.2643286299
2 ^1B2 -124.1192567768
3 ^1B2 -124.1016963927
1 ^3B2 -124.3522094555
2 ^3B2 -124.1520443585
3 ^3B2 -124.1270412872
1 ^1A2 -124.2162689149
2 ^1A2 -124.2134966069
3 ^1A2 -124.1034521981
1 ^3A2 -124.2178413475
2 ^3A2 -124.2156132019
3 ^3A2 -124.1384261372
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 55960.252 14063.464
Date and time (Linux) : Wed Jan 22 17:34:18 2020
Host name : nazare089.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 15 hours 32 minutes 48 seconds
Total wall time used in DALTON: 3 hours 54 minutes 26 seconds
Date and time (Linux) : Wed Jan 22 17:34:18 2020
Host name : nazare089.cluster
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