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BSE-PES/Data/diatomics/LIF/QZ-FC/lif_lif-13.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Jan 22 21:02:36 2020
Host name : nazare087.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIF/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=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 1.300
*******************************************************************
*********** 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: 3.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 3 :
"/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 0.35060596 Isotope 1
3 : 0.00000000 0.00000000 -0.94939404 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
---------------
Li 7.016005
F 18.998403
Total mass: 26.014408 amu
Natural abundance: 92.500 %
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
----------------------------------------------------------------------
Li 1 3.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
F 1 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
----------------------------------------------------------------------
total: 2 12.0000 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
Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.9493940396
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.3506059604
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 Li z 3
2 F z 6
Symmetry B1 ( 2)
3 Li x 1
4 F x 4
Symmetry B2 ( 3)
5 Li y 2
6 F y 5
Interatomic separations (in Angstrom):
--------------------------------------
Li F
------ ------
Li : 0.000000
F : 0.687930 0.000000
Max interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F Li 0.687930
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 2.424834 0.000000 1.000000 0.000000
IC 2.424834 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 208417.98 MHz ( 6.952076 cm-1)
@ Nuclear repulsion energy : 20.769230769231 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 60 32 32 16
Symmetry A1 ( 1)
1 Li s 1
2 Li s 2
3 Li s 3
4 Li s 4
5 Li s 5
6 Li pz 8
7 Li pz 11
8 Li pz 14
9 Li pz 17
10 Li dxx 18
11 Li dyy 21
12 Li dzz 23
13 Li dxx 24
14 Li dyy 27
15 Li dzz 29
16 Li dxx 30
17 Li dyy 33
18 Li dzz 35
19 Li fxxz 38
20 Li fyyz 43
21 Li fzzz 45
22 Li fxxz 48
23 Li fyyz 53
24 Li fzzz 55
25 Li g500 56
26 Li g500 59
27 Li g500 61
28 Li g500 66
29 Li g500 68
30 Li 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 Li px 6
62 Li px 9
63 Li px 12
64 Li px 15
65 Li dxz 20
66 Li dxz 26
67 Li dxz 32
68 Li fxxx 36
69 Li fxyy 39
70 Li fxzz 41
71 Li fxxx 46
72 Li fxyy 49
73 Li fxzz 51
74 Li g500 58
75 Li g500 63
76 Li 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 Li py 7
94 Li py 10
95 Li py 13
96 Li py 16
97 Li dyz 22
98 Li dyz 28
99 Li dyz 34
100 Li fxxy 37
101 Li fyyy 42
102 Li fyzz 44
103 Li fxxy 47
104 Li fyyy 52
105 Li fyzz 54
106 Li g500 60
107 Li g500 67
108 Li 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 Li dxy 19
126 Li dxy 25
127 Li dxy 31
128 Li fxyz 40
129 Li fxyz 50
130 Li g500 57
131 Li g500 62
132 Li 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 0.30727152 0.78100626 2.60515647
Time used in DERHAM is 0.12 seconds
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% )
HERMIT - Megabytes written: 133.668
Time used in TWOINT is 4.53 seconds
Total CPU time used in HERMIT: 4.84 seconds
Total wall time used in HERMIT: 1.23 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
-26.390363 -3.078868 -1.285779 -0.449827 -0.178569
-0.105793
Huckel EWMO eigenvalues for symmetry : 2
-0.746906 -0.113094
Huckel EWMO eigenvalues for symmetry : 3
-0.746906 -0.113094
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 21:02:37 2020
Host name : nazare087.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 12
@ 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 6 | 4 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 12 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 1.23 seconds
WALL time used in FORMSUP is 0.66 seconds
@ 1 -104.534403421 4.95D+00 -1.05D+02 4 1 1 0
Virial theorem: -V/T = 1.910973
@ MULPOP Li 0.94; F -0.94;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -105.217027256 9.81D-01 -6.83D-01 4 1 1 0
Virial theorem: -V/T = 1.945373
@ MULPOP Li 0.10; F -0.10;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -105.328197944 3.94D-01 -1.11D-01 4 1 1 0
Virial theorem: -V/T = 1.945362
@ MULPOP Li -0.16; F 0.16;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -105.378517252 3.30D-01 -5.03D-02 4 1 1 0
Virial theorem: -V/T = 1.954371
@ MULPOP Li -0.34; F 0.34;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -105.398684224 2.18D-01 -2.02D-02 4 1 1 0
Virial theorem: -V/T = 1.954529
@ MULPOP Li -0.41; F 0.41;
5 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 6 -105.419749118 1.10D-01 -2.11D-02 4 1 1 0
Virial theorem: -V/T = 1.958187
@ MULPOP Li -0.58; F 0.58;
6 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 7 -105.421635804 3.23D-02 -1.89D-03 4 1 1 0
Virial theorem: -V/T = 1.957774
@ MULPOP Li -0.61; F 0.61;
7 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 8 -105.421992701 1.20D-02 -3.57D-04 4 1 1 0
Virial theorem: -V/T = 1.958161
@ MULPOP Li -0.63; F 0.63;
-----------------------------------------------------------------------------
@ 9 -105.422016835 1.58D-03 -2.41D-05 4 1 1 0
Virial theorem: -V/T = 1.958117
@ MULPOP Li -0.64; F 0.64;
-----------------------------------------------------------------------------
@ 10 -105.422017739 4.02D-04 -9.05D-07 4 1 1 0
Virial theorem: -V/T = 1.958100
@ MULPOP Li -0.64; F 0.64;
-----------------------------------------------------------------------------
@ 11 -105.422017765 1.61D-04 -2.55D-08 4 1 1 0
Virial theorem: -V/T = 1.958112
@ MULPOP Li -0.64; F 0.64;
-----------------------------------------------------------------------------
@ 12 -105.422017766 2.03D-05 -1.08D-09 4 1 1 0
Virial theorem: -V/T = 1.958109
@ MULPOP Li -0.64; F 0.64;
-----------------------------------------------------------------------------
@ 13 -105.422017766 3.35D-06 -8.46D-11 4 1 1 0
Virial theorem: -V/T = 1.958109
@ MULPOP Li -0.64; F 0.64;
-----------------------------------------------------------------------------
@ 14 -105.422017766 3.56D-07 -2.42D-12 4 1 1 0
@ *** DIIS converged in 14 iterations !
@ Converged SCF energy, gradient: -105.422017766040 3.56D-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 : 12
Orbital occupations : 4 1 1 0
Sym Hartree-Fock orbital energies
1 A1 -26.43837269 -3.13776712 -1.42914521 -0.28663348 0.02651417
0.03626665 0.09839579 0.12709443 0.17439621 0.18023333
0.23200684 0.33047394 0.42694422 0.46855784 0.47250386
0.49772128 0.56259243 0.70924836 0.86753862 0.96355755
0.98363083 1.14721610 1.18476126 1.26358878
2 B1 -0.90399866 0.03551619 0.12953576 0.17912440 0.34229495
0.47379047 0.49614758 0.50039619 0.71504368 0.98974506
1.13819438 1.25721544 1.27939281 1.36211409 1.38179308
1.78413625 2.19300894 2.59734269 3.70110407 4.02351878
4.68668015
3 B2 -0.90399866 0.03551619 0.12953576 0.17912440 0.34229495
0.47379047 0.49614758 0.50039619 0.71504368 0.98974506
1.13819438 1.25721544 1.27939281 1.36211409 1.38179308
1.78413625 2.19300894 2.59734269 3.70110407 4.02351878
4.68668015
4 A2 0.17439621 0.47250386 0.49772128 0.98363083 1.18476126
1.26358878 1.34225087 1.92433774 2.57803043 4.78424388
5.99306301 11.59090125 11.79555907 14.99461443 15.36496951
31.75522257
E(LUMO) : 0.02651417 au (symmetry 1)
- E(HOMO) : -0.28663348 au (symmetry 1)
------------------------------------------
gap : 0.31314765 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 2.994 1.104
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -105.422017766040
@ Nuclear repulsion: 20.769230769231
@ Electronic energy: -126.191248535271
@ Final gradient norm: 0.000000356080
Date and time (Linux) : Wed Jan 22 21:02:38 2020
Host name : nazare087.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 Li :s -0.0022 -1.0365 0.1529 0.0948 -0.0469 0.0024 -0.0456
2 Li :s -0.0026 -0.2576 -0.3621 0.6199 -0.2058 -0.0582 -0.3703
3 Li :s -0.0038 -0.6431 -0.0997 -0.1364 -23.8167 -1.3375 43.7851
4 Li :s -0.0018 -0.5158 -0.0483 0.2554 44.8688 -4.9871 -76.0143
5 Li :s 0.0000 0.0162 0.0013 -0.0470 -5.3826 0.2484 6.3400
6 Li :pz -0.0006 -0.2296 -0.0718 0.4668 -0.0728 -0.0282 -0.1353
7 Li :pz 0.0007 0.2891 0.0931 -0.0148 0.9515 -2.7119 -0.0280
8 Li :pz 0.0000 0.0051 0.0017 -0.0263 0.1439 -1.0739 0.7225
9 Li :pz -0.0000 -0.0009 -0.0004 0.0013 -0.0826 1.4888 -0.4271
10 Li :dxx 0.0001 0.0276 0.0144 -0.0349 -0.0060 0.0621 -0.0060
11 Li :dyy 0.0001 0.0276 0.0144 -0.0349 -0.0060 0.0621 -0.0060
12 Li :dzz 0.0000 -0.0091 0.0025 0.0338 0.0689 -0.1892 0.1054
13 Li :dxx 0.0010 0.1619 0.0192 -0.0415 -0.4124 0.6592 0.3997
14 Li :dyy 0.0010 0.1619 0.0192 -0.0415 -0.4124 0.6592 0.3997
15 Li :dzz 0.0010 0.1918 0.0234 -0.0545 -0.4995 0.8533 -0.1931
16 Li :dxx 0.0003 0.0812 0.0085 -0.0567 -4.9570 0.6733 8.3782
17 Li :dyy 0.0003 0.0812 0.0085 -0.0567 -4.9570 0.6733 8.3782
18 Li :dzz 0.0003 0.0803 0.0070 -0.0928 -4.8949 0.6807 8.6595
19 Li :fxxz -0.0002 -0.0310 -0.0064 0.0236 -0.0717 0.1351 0.0532
20 Li :fyyz -0.0002 -0.0310 -0.0064 0.0236 -0.0717 0.1351 0.0532
21 Li :fzzz -0.0002 -0.0383 -0.0099 0.0373 -0.0641 0.0844 0.0558
22 Li :fxxz -0.0000 -0.0201 -0.0083 0.0093 -0.0865 0.3029 -0.0636
23 Li :fyyz -0.0000 -0.0201 -0.0083 0.0093 -0.0865 0.3029 -0.0636
24 Li :fzzz -0.0000 -0.0179 -0.0074 -0.0006 -0.0836 0.3035 -0.0395
25 Li :g500 -0.0000 -0.0028 -0.0002 -0.0011 0.0063 -0.0045 -0.0171
26 Li :g500 -0.0001 -0.0056 -0.0003 -0.0022 0.0126 -0.0090 -0.0341
27 Li :g500 -0.0001 -0.0086 0.0000 0.0005 0.0206 -0.0406 0.0231
28 Li :g500 -0.0000 -0.0028 -0.0002 -0.0011 0.0063 -0.0045 -0.0171
29 Li :g500 -0.0001 -0.0086 0.0000 0.0005 0.0206 -0.0406 0.0231
30 Li :g500 -0.0000 -0.0073 -0.0006 0.0037 0.0140 -0.0411 0.0434
31 F :s -1.0016 0.0108 0.0047 0.0027 -0.0005 0.0030 -0.0024
32 F :s -0.0090 -0.4070 -0.8800 0.3161 -0.0339 -0.0210 -0.0581
33 F :s -0.0012 -0.0510 -0.0080 0.0357 -0.0074 -0.0512 0.0325
34 F :s 0.0023 0.1808 -0.0325 -0.0583 -0.1456 0.0559 0.4106
35 F :s 0.0067 0.5231 -0.0424 -0.3650 -0.3446 2.6211 -1.3467
36 F :pz 0.0061 0.2904 -0.3207 -0.7651 0.1850 0.0152 0.2983
37 F :pz -0.0021 0.0172 0.0015 -0.0322 -0.0489 0.0453 0.0919
38 F :pz -0.0024 -0.1743 0.1053 0.0455 0.2459 -0.2091 -0.3619
39 F :pz -0.0018 -0.1431 0.0567 -0.0699 0.0915 -0.2443 0.2322
45 F :dzz 0.0014 -0.0328 0.0051 0.0146 -0.0008 -0.0044 0.0021
46 F :dxx -0.0003 -0.0166 -0.0080 0.0093 -0.0250 -0.0371 0.0875
47 F :dyy -0.0003 -0.0166 -0.0080 0.0093 -0.0250 -0.0371 0.0875
48 F :dzz -0.0004 0.0087 -0.0036 -0.0183 -0.0265 -0.0244 0.1073
52 F :fxxz -0.0000 0.0053 -0.0041 -0.0064 -0.0194 0.0148 0.0343
53 F :fyyz -0.0000 0.0053 -0.0041 -0.0064 -0.0194 0.0148 0.0343
54 F :fzzz -0.0000 0.0043 -0.0061 -0.0040 -0.0197 0.0142 0.0333
Orbital 8 9 10 11 12 13 14
1 Li :s 0.0328 -0.0000 -0.0978 -0.0336 0.0019 -0.1386 0.2051
2 Li :s 0.1475 -0.0000 -0.2044 -0.4192 0.2090 -0.3937 0.2416
3 Li :s 16.6877 0.0000 -28.7497 -55.8285 -21.5230 58.4115 15.0530
4 Li :s -49.6754 -0.0000 49.3758 88.7373 85.9614 -85.1627 -25.9333
5 Li :s 3.2668 0.0000 -3.2452 -5.2876 -3.9240 4.1257 1.2761
6 Li :pz -0.0962 0.0000 0.0702 -0.1047 0.1217 0.0244 0.0620
7 Li :pz -7.7013 0.0000 -0.1197 -2.0900 18.3861 6.7018 -2.8245
8 Li :pz -3.2415 0.0000 -0.4719 -1.3199 3.7741 1.5656 0.3951
9 Li :pz 1.3802 -0.0000 0.2019 0.4179 -0.9573 -0.3923 -0.1097
10 Li :dxx 0.1917 -0.4172 -0.2054 0.1410 -0.5875 0.6570 -0.2314
11 Li :dyy 0.1917 0.4172 -0.2054 0.1410 -0.5875 0.6570 -0.2314
12 Li :dzz -0.5368 0.0000 0.4606 -0.6555 1.0671 0.8326 -1.0446
13 Li :dxx 1.9692 1.8883 0.8415 -0.3115 -4.0311 -3.3194 -0.8417
14 Li :dyy 1.9692 -1.8883 0.8415 -0.3115 -4.0311 -3.3194 -0.8417
15 Li :dzz 2.6647 -0.0000 -2.2609 2.4945 -5.2845 -1.6801 1.9905
16 Li :dxx 6.0029 -0.9203 -6.1974 -10.1569 -11.2216 10.7397 3.4160
17 Li :dyy 6.0029 0.9203 -6.1974 -10.1569 -11.2216 10.7397 3.4160
18 Li :dzz 5.9377 0.0000 -4.7528 -11.0407 -11.2134 10.2230 2.8212
19 Li :fxxz 0.4107 0.0053 0.0075 0.0391 -0.9626 0.0662 -0.4855
20 Li :fyyz 0.4107 -0.0053 0.0075 0.0391 -0.9626 0.0662 -0.4855
21 Li :fzzz 0.2752 0.0000 -0.0017 -0.0331 -0.6420 0.1486 -0.3823
22 Li :fxxz 0.8477 -0.0111 0.0295 0.3116 -2.0255 -1.0961 0.7489
23 Li :fyyz 0.8477 0.0111 0.0295 0.3116 -2.0255 -1.0961 0.7489
24 Li :fzzz 0.8744 -0.0000 0.0406 0.3528 -2.0471 -0.5888 -0.3745
25 Li :g500 -0.0092 -0.1441 -0.0766 0.0444 -0.0132 0.1650 0.0623
26 Li :g500 -0.0184 -0.0000 -0.1533 0.0889 -0.0263 0.3299 0.1246
27 Li :g500 -0.1116 -0.1427 0.0833 -0.1507 0.1711 0.3420 -0.2682
28 Li :g500 -0.0092 0.1441 -0.0766 0.0444 -0.0132 0.1650 0.0623
29 Li :g500 -0.1116 0.1427 0.0833 -0.1507 0.1711 0.3420 -0.2682
30 Li :g500 -0.1131 0.0000 0.1596 -0.2038 0.2100 0.2237 -0.4037
31 F :s 0.0081 -0.0000 0.0086 -0.0017 -0.0166 -0.0274 0.0231
32 F :s 0.1069 -0.0000 0.0679 -0.0067 0.0774 0.0163 0.1309
33 F :s -0.1126 0.0000 -0.0845 -0.0268 0.2748 0.4558 -0.3674
34 F :s 0.3465 0.0000 0.0300 -0.4490 -0.6966 1.9067 -2.8883
35 F :s 7.0534 -0.0000 0.3423 3.7533 -16.4287 -13.1122 10.6200
36 F :pz 0.0267 -0.0000 -0.0448 0.3515 0.0783 0.0078 0.0817
37 F :pz 0.1573 0.0000 -0.0171 -0.1112 -0.3785 0.0799 0.0251
38 F :pz -0.7648 -0.0000 0.0929 0.5114 1.7822 -0.4077 -0.0585
39 F :pz -0.8619 -0.0000 0.0663 -0.3562 1.8268 -0.3974 3.2246
40 F :dxx -0.0025 -0.0001 -0.0031 -0.0007 0.0084 0.0101 -0.0083
41 F :dyy -0.0025 0.0001 -0.0031 -0.0007 0.0084 0.0101 -0.0083
42 F :dzz -0.0022 0.0000 -0.0026 0.0021 0.0036 0.0138 -0.0095
43 F :dxx -0.0065 -0.0015 -0.0075 -0.0052 0.0203 0.0324 -0.0310
44 F :dyy -0.0065 0.0015 -0.0075 -0.0052 0.0203 0.0324 -0.0310
45 F :dzz -0.0150 0.0000 -0.0010 0.0009 0.0266 0.0402 -0.0213
46 F :dxx -0.0550 -0.0073 -0.0516 -0.1095 0.1468 0.6274 -0.7310
47 F :dyy -0.0550 0.0073 -0.0516 -0.1095 0.1468 0.6274 -0.7310
48 F :dzz -0.0291 0.0000 -0.0745 -0.0871 0.0671 0.6747 -0.7470
52 F :fxxz 0.0540 0.0011 -0.0068 -0.0473 -0.1314 0.0342 0.0296
53 F :fyyz 0.0540 -0.0011 -0.0068 -0.0473 -0.1314 0.0342 0.0296
54 F :fzzz 0.0534 0.0000 -0.0046 -0.0494 -0.1277 0.0298 0.0322
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px -0.1838 0.0036 -0.0135 -0.0395 0.0245 0.0063 -0.1247
2 Li :px 0.4040 1.1391 -3.1530 0.5677 -8.0066 6.4944 -4.1066
3 Li :px 0.0083 0.8179 -2.8053 0.2552 -3.2118 -0.0250 -1.1036
4 Li :px -0.0015 -1.4162 1.3604 -0.0919 0.9382 0.0495 0.2861
5 Li :dxz -0.0364 0.2043 -0.5613 0.9724 -1.2390 1.0611 -2.6227
6 Li :dxz 0.0418 0.0144 0.0249 -4.0115 -1.0834 -1.7436 8.7361
7 Li :dxz -0.0068 -0.0058 0.0068 1.8783 0.3235 0.3125 -1.7299
8 Li :fxxx -0.0298 -0.0449 0.1266 -0.0080 0.2905 -0.0055 0.1386
9 Li :fxyy -0.0298 -0.0449 0.1266 -0.0080 0.2905 -0.0055 0.1386
10 Li :fxzz -0.0392 0.0497 -0.1354 0.0385 -0.3545 -0.0610 -0.2517
11 Li :fxxx -0.0316 -0.1452 0.4096 -0.0789 1.1132 -0.7417 0.4896
12 Li :fxyy -0.0316 -0.1452 0.4096 -0.0789 1.1132 -0.7417 0.4896
13 Li :fxzz -0.0254 -0.1105 0.3358 -0.0290 0.7354 0.6563 0.5428
14 Li :g500 -0.0021 0.0184 -0.0540 0.3237 -0.0748 0.3323 -0.7334
15 Li :g500 -0.0021 0.0184 -0.0540 0.3237 -0.0748 0.3323 -0.7334
16 Li :g500 -0.0033 0.0409 -0.1155 0.3389 -0.2360 0.4245 -0.8212
17 F :px -0.9724 0.0373 0.1465 -0.0321 -0.1966 -0.0335 -0.1278
18 F :px -0.0329 0.0501 -0.1360 -0.0138 -0.2707 -0.5088 -0.1911
19 F :px 0.1102 -0.2116 0.6038 0.0159 1.1301 2.1363 0.8820
20 F :px 0.0421 -0.7116 1.9614 -0.4999 5.3695 -5.3289 2.4460
22 F :dxz 0.0101 0.0003 -0.0024 -0.0013 -0.0053 0.0007 0.0153
23 F :dxz 0.0253 0.0183 -0.0587 -0.0152 -0.1330 0.0200 0.0167
27 F :fxxx -0.0109 0.0179 -0.0504 0.0006 -0.0923 -0.2048 -0.0808
28 F :fxyy -0.0109 0.0179 -0.0504 0.0006 -0.0923 -0.2048 -0.0808
29 F :fxzz -0.0200 0.0183 -0.0490 0.0002 -0.0937 -0.2125 -0.0826
Orbital 8 9 10 11
1 Li :px 0.0000 -0.2701 0.1403 0.3179
2 Li :px -0.0000 -23.0277 -28.1416 1.6516
3 Li :px -0.0000 -2.6155 -1.0428 -1.0345
4 Li :px 0.0000 0.6018 0.1807 0.2647
5 Li :dxz -0.0000 -2.3290 -5.8899 -2.0425
6 Li :dxz -0.0000 -4.2862 7.2339 7.5661
7 Li :dxz -0.0000 0.6367 -0.9307 -0.8617
8 Li :fxxx 0.0851 0.7187 0.8897 -0.0646
9 Li :fxyy -0.2552 0.7187 0.8897 -0.0646
10 Li :fxzz -0.0000 -0.6862 -0.6984 -0.6024
11 Li :fxxx -0.2650 2.3045 2.3498 0.0864
12 Li :fxyy 0.7951 2.3045 2.3498 0.0864
13 Li :fxzz 0.0000 1.6248 1.3443 0.5315
14 Li :g500 -0.0008 -0.0476 -1.3164 -0.5060
15 Li :g500 0.0024 -0.0476 -1.3164 -0.5060
16 Li :g500 -0.0000 -0.3607 -1.5780 -0.8278
17 F :px -0.0000 0.4028 0.0021 0.3619
18 F :px -0.0000 -0.4512 0.0223 -0.8336
19 F :px 0.0000 1.9895 -0.0351 3.7521
20 F :px 0.0000 13.1517 18.0459 -2.3999
21 F :dxz -0.0000 0.0077 0.0040 -0.0173
22 F :dxz -0.0000 -0.0056 -0.0194 0.0024
23 F :dxz -0.0000 -0.3215 -0.3853 0.1931
24 F :fxxx 0.0005 0.0005 0.0048 -0.0129
25 F :fxyy -0.0015 0.0005 0.0048 -0.0129
27 F :fxxx -0.0031 -0.1435 0.0382 -0.3577
28 F :fxyy 0.0092 -0.1435 0.0382 -0.3577
29 F :fxzz -0.0000 -0.1366 0.0581 -0.3674
32 F :g500 -0.0000 0.0046 0.0052 -0.0100
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py -0.1838 0.0036 -0.0135 -0.0395 0.0245 0.0063 -0.1247
2 Li :py 0.4040 1.1391 -3.1530 0.5677 -8.0066 6.4944 -4.1066
3 Li :py 0.0083 0.8179 -2.8053 0.2552 -3.2118 -0.0250 -1.1036
4 Li :py -0.0015 -1.4162 1.3604 -0.0919 0.9382 0.0495 0.2861
5 Li :dyz -0.0364 0.2043 -0.5613 0.9724 -1.2390 1.0611 -2.6227
6 Li :dyz 0.0418 0.0144 0.0249 -4.0115 -1.0834 -1.7436 8.7361
7 Li :dyz -0.0068 -0.0058 0.0068 1.8783 0.3235 0.3125 -1.7299
8 Li :fxxy -0.0298 -0.0449 0.1266 -0.0080 0.2905 -0.0055 0.1386
9 Li :fyyy -0.0298 -0.0449 0.1266 -0.0080 0.2905 -0.0055 0.1386
10 Li :fyzz -0.0392 0.0497 -0.1354 0.0385 -0.3545 -0.0610 -0.2517
11 Li :fxxy -0.0316 -0.1452 0.4096 -0.0789 1.1132 -0.7417 0.4896
12 Li :fyyy -0.0316 -0.1452 0.4096 -0.0789 1.1132 -0.7417 0.4896
13 Li :fyzz -0.0254 -0.1105 0.3358 -0.0290 0.7354 0.6563 0.5428
14 Li :g500 -0.0021 0.0184 -0.0540 0.3237 -0.0748 0.3323 -0.7334
15 Li :g500 -0.0021 0.0184 -0.0540 0.3237 -0.0748 0.3323 -0.7334
16 Li :g500 -0.0033 0.0409 -0.1155 0.3389 -0.2360 0.4245 -0.8212
17 F :py -0.9724 0.0373 0.1465 -0.0321 -0.1966 -0.0335 -0.1278
18 F :py -0.0329 0.0501 -0.1360 -0.0138 -0.2707 -0.5088 -0.1911
19 F :py 0.1102 -0.2116 0.6038 0.0159 1.1301 2.1363 0.8820
20 F :py 0.0421 -0.7116 1.9614 -0.4999 5.3695 -5.3289 2.4460
22 F :dyz 0.0101 0.0003 -0.0024 -0.0013 -0.0053 0.0007 0.0153
23 F :dyz 0.0253 0.0183 -0.0587 -0.0152 -0.1330 0.0200 0.0167
27 F :fxxy -0.0109 0.0179 -0.0504 0.0006 -0.0923 -0.2048 -0.0808
28 F :fyyy -0.0109 0.0179 -0.0504 0.0006 -0.0923 -0.2048 -0.0808
29 F :fyzz -0.0200 0.0183 -0.0490 0.0002 -0.0937 -0.2125 -0.0826
Orbital 8 9 10 11
1 Li :py -0.0000 -0.2701 0.1403 0.3179
2 Li :py -0.0000 -23.0277 -28.1416 1.6516
3 Li :py -0.0000 -2.6155 -1.0428 -1.0345
4 Li :py 0.0000 0.6018 0.1807 0.2647
5 Li :dyz -0.0000 -2.3290 -5.8899 -2.0425
6 Li :dyz -0.0000 -4.2862 7.2339 7.5661
7 Li :dyz -0.0000 0.6367 -0.9307 -0.8617
8 Li :fxxy -0.2552 0.7187 0.8897 -0.0646
9 Li :fyyy 0.0851 0.7187 0.8897 -0.0646
10 Li :fyzz -0.0000 -0.6862 -0.6984 -0.6024
11 Li :fxxy 0.7951 2.3045 2.3498 0.0864
12 Li :fyyy -0.2650 2.3045 2.3498 0.0864
13 Li :fyzz 0.0000 1.6248 1.3443 0.5315
14 Li :g500 0.0024 -0.0476 -1.3164 -0.5060
15 Li :g500 -0.0008 -0.0476 -1.3164 -0.5060
16 Li :g500 -0.0000 -0.3607 -1.5780 -0.8278
17 F :py -0.0000 0.4028 0.0021 0.3619
18 F :py -0.0000 -0.4512 0.0223 -0.8336
19 F :py 0.0000 1.9895 -0.0351 3.7521
20 F :py 0.0000 13.1517 18.0459 -2.3999
21 F :dyz -0.0000 0.0077 0.0040 -0.0173
22 F :dyz -0.0000 -0.0056 -0.0194 0.0024
23 F :dyz 0.0000 -0.3215 -0.3853 0.1931
24 F :fxxy -0.0015 0.0005 0.0048 -0.0129
25 F :fyyy 0.0005 0.0005 0.0048 -0.0129
27 F :fxxy 0.0092 -0.1435 0.0382 -0.3577
28 F :fyyy -0.0031 -0.1435 0.0382 -0.3577
29 F :fyzz -0.0000 -0.1366 0.0581 -0.3674
32 F :g500 -0.0000 0.0046 0.0052 -0.0100
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :dxy 0.8345 -1.7388 0.6231 3.0160 -0.1456 -0.0000 -0.2471
2 Li :dxy -3.7765 7.9348 -3.4304 -11.1789 2.0462 0.0000 1.5882
3 Li :dxy 1.8405 -1.6602 0.6610 1.4136 -0.2183 -0.0000 -0.1673
4 Li :fxyz -0.0106 -0.1627 -0.5330 0.1983 1.0960 -0.0000 1.4119
5 Li :fxyz 0.0222 0.4712 1.2775 -0.1533 -0.6208 0.0000 -0.8805
6 Li :g500 0.2883 -0.5929 0.2737 1.0325 -0.3171 -0.2887 -0.1105
7 Li :g500 0.2883 -0.5929 0.2737 1.0325 -0.3171 0.2887 -0.1105
8 Li :g500 0.2854 -0.6028 0.2382 1.0730 0.4144 -0.0000 -0.4913
9 F :dxy 0.0002 0.0023 -0.0038 0.0076 0.0182 -0.0000 0.0091
10 F :dxy 0.0030 0.0086 0.0162 0.0158 -0.0306 0.0000 -0.0030
11 F :dxy 0.0147 0.0707 0.1642 0.0424 -0.4515 -0.0000 -0.0998
13 F :fxyz -0.0022 -0.0050 -0.0111 -0.0169 0.0108 0.0000 0.0271
14 F :g500 -0.0002 -0.0008 -0.0045 0.0017 0.0146 0.0003 0.0048
15 F :g500 -0.0002 -0.0008 -0.0045 0.0017 0.0146 -0.0003 0.0048
16 F :g500 -0.0002 0.0002 -0.0049 0.0033 0.0151 0.0000 0.0051
Orbital 8 9 10
1 Li :dxy -1.0508 -1.2688 0.0614
2 Li :dxy 9.8843 -2.4857 3.0775
3 Li :dxy -0.9627 0.2060 -0.2849
4 Li :fxyz -0.3083 -1.4622 0.0576
5 Li :fxyz 0.1515 0.5794 -0.0653
6 Li :g500 -1.0768 0.3617 -0.3412
7 Li :g500 -1.0768 0.3617 -0.3412
8 Li :g500 -1.1299 0.0012 -0.4454
9 F :dxy 0.0123 -0.0066 -0.0536
10 F :dxy 0.0380 0.2023 0.0162
11 F :dxy 0.2423 2.1453 -0.0551
12 F :fxyz -0.0070 0.0024 -0.0826
13 F :fxyz 0.0017 -0.0092 1.1144
14 F :g500 -0.0018 -0.0361 -0.0326
15 F :g500 -0.0018 -0.0361 -0.0326
16 F :g500 0.0022 -0.0327 -0.0475
Total CPU time used in SIRIUS : 3.11 seconds
Total wall time used in SIRIUS : 1.13 seconds
Date and time (Linux) : Wed Jan 22 21:02:38 2020
Host name : nazare087.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| 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 -26.4384
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -3.1378
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 : 174
Number of t2 amplitudes : 37780
Total number of amplitudes in ccsd : 37954
Iter. 1: Coupled cluster MP2 energy : -105.7244751464723578
Iter. 1: Coupled cluster CC2 energy : -105.7244142390818240
Iter. 2: Coupled cluster CC2 energy : -105.7271807037192843
Iter. 3: Coupled cluster CC2 energy : -105.7279771919786810
Iter. 4: Coupled cluster CC2 energy : -105.7278733587825741
Iter. 5: Coupled cluster CC2 energy : -105.7278295082968640
Iter. 6: Coupled cluster CC2 energy : -105.7278482428933160
Iter. 7: Coupled cluster CC2 energy : -105.7278512155067176
Iter. 8: Coupled cluster CC2 energy : -105.7278488480140481
Iter. 9: Coupled cluster CC2 energy : -105.7278485572386018
Iter. 10: Coupled cluster CC2 energy : -105.7278484824500282
Iter. 11: Coupled cluster CC2 energy : -105.7278484195463477
Iter. 12: Coupled cluster CC2 energy : -105.7278484953545217
Iter. 13: Coupled cluster CC2 energy : -105.7278484878669218
CC2 energy converged to within 0.10D-07 is -105.727848487867
Final 2-norm of the CC vector function: 3.96784747D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -105.4220177660
Total MP2 energy: -105.7244751465
Total CC2 energy: -105.7278484879
+--------------------------------------------+
! 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: 37954
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no. 58
Start vector guessed from diagonal
... selected element no. 59
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1596232523 4.3435696480
2 0.1642631404 4.4698274242
3 0.2069762884 5.6321113058
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -105.568225235537582
@@ 1 2 -105.563585347494538
@@ 1 3 -105.520872199476216
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1107 %
Double Excitation Contribution : 7.8893 %
||T1||/||T2|| : 3.4169
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.792778 |
| 1 1 | 3 2 | 59 | | 0.476141 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 57 57 | 1653 | -0.115214 |
| 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | -0.181967 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | -0.081465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9530
Printed all single excitations greater than 0.191949
Printed all double excitations greater than 0.056176
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.4698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3152 %
Double Excitation Contribution : 9.6848 %
||T1||/||T2|| : 3.0538
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | -0.352858 |
| 1 1 | 2 2 | 58 | | 0.754602 |
| 1 1 | 4 2 | 60 | | -0.444860 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 58 57 | 1710 | -0.118485 |
| 1 1 1 1 | 4 1 2 2 | 60 57 | 1827 | 0.069278 |
| 1 1 1 1 | 3 2 2 2 | 59 58 | 1769 | -0.148878 |
| 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | -0.103472 |
| 1 1 1 1 | 4 3 2 2 | 60 59 | 1829 | 0.070557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.190069
Printed all double excitations greater than 0.062241
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.6321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9928 %
Double Excitation Contribution : 7.0072 %
||T1||/||T2|| : 3.6430
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | -0.443962 |
| 1 1 | 2 2 | 58 | | -0.205583 |
| 1 1 | 3 2 | 59 | | 0.657610 |
| 1 1 | 6 2 | 62 | | 0.384983 |
| 1 1 | 7 2 | 63 | | 0.284991 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 57 57 | 1653 | 0.094944 |
| 1 1 1 1 | 2 1 2 2 | 58 57 | 1710 | 0.062694 |
| 1 1 1 1 | 6 1 2 2 | 62 57 | 1948 | -0.070298 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | 0.060806 |
| 1 1 1 1 | 3 3 2 2 | 59 59 | 1770 | -0.099985 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | -0.086594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.192866
Printed all double excitations greater than 0.052942
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 75734
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no. 58
Start vector guessed from diagonal
... selected element no. 59
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0749139397 2.0385119962
2 0.1599392161 4.3521674607
3 0.1976580054 5.3785479281
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -105.652934548152714
@@ 1 2 -105.567909271724631
@@ 1 3 -105.530190482431550
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.0385 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4649 %
Double Excitation Contribution (+/-): 0.1147 % / 0.4204 %
||T1||/||T2|| : 13.6339
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.473513 |
| 1 1 | 2 2 | 58 | | 0.206719 |
| 1 1 | 3 2 | 59 | | 0.689420 |
| 1 1 | 7 2 | 63 | | 0.429866 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | -0.015117 |
| 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | -0.017477 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.199464
Printed all double excitations greater than 0.014630
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.3522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8220 %
Double Excitation Contribution (+/-): 0.2411 % / 1.9368 %
||T1||/||T2|| : 6.7018
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | -0.444009 |
| 1 1 | 2 2 | 58 | | 0.703656 |
| 1 1 | 4 2 | 60 | | -0.506661 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.056703 |
| 1 1 1 1 | 3 1 2 2 | 59 57 | (-) 1768 | 0.040444 |
| 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | -0.063993 |
| 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | -0.042143 |
| 1 1 1 1 | 4 3 2 2 | 60 59 | (-) 1829 | -0.033166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.197810
Printed all double excitations greater than 0.029516
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.3785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0701 %
Double Excitation Contribution (+/-): 0.2498 % / 2.6801 %
||T1||/||T2|| : 5.7560
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.686706 |
| 1 1 | 2 2 | 58 | | 0.460394 |
| 1 1 | 3 2 | 59 | | -0.378827 |
| 1 1 | 6 2 | 62 | | -0.206831 |
| 1 1 | 7 2 | 63 | | -0.286007 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 59 57 | (-) 1768 | -0.103552 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.062831 |
| 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | -0.057134 |
| 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | -0.036547 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.197048
Printed all double excitations greater than 0.034234
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 36046
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 34
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1622450513 4.4149124266
2 0.2360883952 6.4242920288
3 0.2657953673 7.2326598618
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.565603436583814
@@ 2 2 -105.491760092683748
@@ 2 3 -105.462053120532303
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1356 %
Double Excitation Contribution : 9.8644 %
||T1||/||T2|| : 3.0228
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 | | 0.805868 |
| 2 1 | 2 2 | 33 | | 0.484841 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | -0.136125 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | 5453 | -0.165881 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | -0.105028 |
| 4 1 3 1 | 13 42 1 1 | 131 42 | 5625 | -0.069234 |
| 4 1 3 1 | 15 42 1 1 | 133 42 | 5627 | -0.090887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.189880
Printed all double excitations greater than 0.062815
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7516 %
Double Excitation Contribution : 10.2484 %
||T1||/||T2|| : 2.9593
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 | | -0.483898 |
| 2 1 | 2 2 | 33 | | 0.755560 |
| 2 1 | 4 2 | 35 | | -0.235679 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.102590 |
| 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | 0.099660 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | 5453 | 0.104713 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | 0.067238 |
| 4 1 3 1 | 13 42 1 1 | 131 42 | 5625 | -0.109341 |
| 4 1 3 1 | 15 42 1 1 | 133 42 | 5627 | -0.155112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.189475
Printed all double excitations greater than 0.064026
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8351 %
Double Excitation Contribution : 9.1649 %
||T1||/||T2|| : 3.1482
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 34 | | 0.920406 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 44 2 1 | 37 44 | 5799 | -0.135510 |
| 2 1 1 1 | 8 44 2 1 | 39 44 | 5801 | -0.168611 |
| 2 1 1 1 | 12 44 2 1 | 43 44 | 5805 | -0.114948 |
| 2 1 1 1 | 18 44 2 1 | 49 44 | 5811 | -0.066636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9548
Printed all single excitations greater than 0.190615
Printed all double excitations greater than 0.060547
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 71958
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 34
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1611430598 4.3849257120
2 0.2327610801 6.3337511807
3 0.2666669418 7.2563766099
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.566705428104896
@@ 2 2 -105.495087407731972
@@ 2 3 -105.461181546049104
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6655 %
Double Excitation Contribution (+/-): 0.2310 % / 2.1035 %
||T1||/||T2|| : 6.4680
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 | | 0.816413 |
| 2 1 | 2 2 | 33 | | 0.528225 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.060419 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | 0.076673 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.052484 |
| 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | 0.035303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.197652
Printed all double excitations greater than 0.030558
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3151 %
Double Excitation Contribution (+/-): 0.2388 % / 2.4461 %
||T1||/||T2|| : 6.0204
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 | | -0.528146 |
| 2 1 | 2 2 | 33 | | 0.758350 |
| 2 1 | 4 2 | 35 | | -0.279884 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.043622 |
| 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | -0.051955 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.064857 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.040228 |
| 4 1 3 1 | 13 42 1 1 | 131 42 | (-) 5625 | 0.054648 |
| 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | 0.063467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.197297
Printed all double excitations greater than 0.032771
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2564 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6544 %
Double Excitation Contribution (+/-): 0.2398 % / 2.1058 %
||T1||/||T2|| : 6.4523
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 34 | | 0.952962 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 44 2 1 | 37 44 | (-) 5799 | 0.064303 |
| 2 1 1 1 | 8 44 2 1 | 39 44 | (-) 5801 | 0.081685 |
| 2 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | 0.056903 |
| 2 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | 0.033240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.197640
Printed all double excitations greater than 0.030631
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 36046
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 34
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1622450513 4.4149124266
2 0.2360883952 6.4242920288
3 0.2657953673 7.2326598618
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.565603436583814
@@ 3 2 -105.491760092683805
@@ 3 3 -105.462053120532275
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1356 %
Double Excitation Contribution : 9.8644 %
||T1||/||T2|| : 3.0228
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 | | 0.805868 |
| 3 1 | 2 2 | 33 | | 0.484841 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | -0.136125 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | 5453 | -0.165881 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | -0.105028 |
| 1 1 3 1 | 53 42 1 1 | 131 42 | 5625 | -0.069234 |
| 1 1 3 1 | 55 42 1 1 | 133 42 | 5627 | -0.090887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.189880
Printed all double excitations greater than 0.062815
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7516 %
Double Excitation Contribution : 10.2484 %
||T1||/||T2|| : 2.9593
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 | | -0.483898 |
| 3 1 | 2 2 | 33 | | 0.755560 |
| 3 1 | 4 2 | 35 | | -0.235679 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.102590 |
| 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | 0.099660 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | 5453 | 0.104713 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | 0.067238 |
| 1 1 3 1 | 53 42 1 1 | 131 42 | 5625 | -0.109341 |
| 1 1 3 1 | 55 42 1 1 | 133 42 | 5627 | -0.155112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.189475
Printed all double excitations greater than 0.064026
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8351 %
Double Excitation Contribution : 9.1649 %
||T1||/||T2|| : 3.1482
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 34 | | 0.920406 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 44 2 1 | 37 44 | 5799 | -0.135510 |
| 3 1 1 1 | 8 44 2 1 | 39 44 | 5801 | -0.168611 |
| 3 1 1 1 | 12 44 2 1 | 43 44 | 5805 | -0.114948 |
| 3 1 1 1 | 18 44 2 1 | 49 44 | 5811 | -0.066636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9548
Printed all single excitations greater than 0.190615
Printed all double excitations greater than 0.060547
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 71958
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 34
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1611430598 4.3849257120
2 0.2327610801 6.3337511807
3 0.2666669418 7.2563766099
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.566705428104896
@@ 3 2 -105.495087407732015
@@ 3 3 -105.461181546049076
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6655 %
Double Excitation Contribution (+/-): 0.2310 % / 2.1035 %
||T1||/||T2|| : 6.4680
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 | | 0.816413 |
| 3 1 | 2 2 | 33 | | 0.528225 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.060419 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | 0.076673 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.052484 |
| 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | 0.035303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.197652
Printed all double excitations greater than 0.030558
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3151 %
Double Excitation Contribution (+/-): 0.2388 % / 2.4461 %
||T1||/||T2|| : 6.0204
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 | | -0.528146 |
| 3 1 | 2 2 | 33 | | 0.758350 |
| 3 1 | 4 2 | 35 | | -0.279884 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.043622 |
| 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | -0.051955 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.064857 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.040228 |
| 1 1 3 1 | 53 42 1 1 | 131 42 | (-) 5625 | 0.054648 |
| 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | 0.063467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.197297
Printed all double excitations greater than 0.032771
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2564 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6544 %
Double Excitation Contribution (+/-): 0.2398 % / 2.1058 %
||T1||/||T2|| : 6.4523
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 34 | | 0.952962 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 44 2 1 | 37 44 | (-) 5799 | 0.064303 |
| 3 1 1 1 | 8 44 2 1 | 39 44 | (-) 5801 | 0.081685 |
| 3 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | 0.056903 |
| 3 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | 0.033240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.197640
Printed all double excitations greater than 0.030631
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 34406
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2636269142 7.1736532511
2 0.5097407262 13.8707507472
3 0.5426017389 14.7649443910
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.464221573639918
@@ 4 2 -105.218107761699002
@@ 4 3 -105.185246748937203
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7841 %
Double Excitation Contribution : 9.2159 %
||T1||/||T2|| : 3.1386
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.940240 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 31 2 1 | 21 31 | 20797 | -0.140955 |
| 4 1 1 1 | 7 31 2 1 | 23 31 | 20799 | -0.180971 |
| 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | -0.116259 |
| 3 1 2 1 | 1 31 1 1 | 33 31 | 20809 | -0.062295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.190561
Printed all double excitations greater than 0.060715
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8708 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2659 %
Double Excitation Contribution : 7.7341 %
||T1||/||T2|| : 3.4539
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 18 | | -0.942671 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 31 2 1 | 21 31 | 20797 | -0.056988 |
| 4 1 1 1 | 7 33 1 1 | 7 33 | 20971 | 0.109390 |
| 4 1 1 1 | 9 33 1 1 | 9 33 | 20973 | 0.146684 |
| 4 1 1 1 | 13 33 1 1 | 13 33 | 20977 | 0.105357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.192110
Printed all double excitations greater than 0.055621
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7322 %
Double Excitation Contribution : 9.2678 %
||T1||/||T2|| : 3.1289
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 3 2 | 19 | | -0.949121 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 35 1 1 | 5 35 | 21157 | 0.067111 |
| 2 1 3 1 | 24 34 1 1 | 87 34 | 21145 | 0.123323 |
| 2 1 3 1 | 26 34 1 1 | 89 34 | 21147 | 0.171617 |
| 2 1 3 1 | 30 34 1 1 | 93 34 | 21151 | 0.121036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.190507
Printed all double excitations greater than 0.060886
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 68718
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2659316282 7.2363677088
2 0.5109226860 13.9029135091
3 0.5465318636 14.8718885227
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.461916859658317
@@ 4 2 -105.216925801911657
@@ 4 3 -105.181316624292648
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5648 %
Double Excitation Contribution (+/-): 0.2441 % / 2.1910 %
||T1||/||T2|| : 6.3297
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.974907 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 31 2 1 | 21 31 | (-) 20797 | 0.067604 |
| 4 1 1 1 | 7 31 2 1 | 23 31 | (-) 20799 | 0.086759 |
| 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | 0.060250 |
| 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | 0.033590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.197550
Printed all double excitations greater than 0.031210
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9640 %
Double Excitation Contribution (+/-): 0.2137 % / 1.8222 %
||T1||/||T2|| : 6.9366
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 18 | | 0.972047 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 7 31 2 1 | 23 31 | (-) 20799 | -0.031321 |
| 4 1 1 1 | 7 33 1 1 | 7 33 | (-) 20971 | 0.054793 |
| 4 1 1 1 | 9 33 1 1 | 9 33 | (-) 20973 | 0.070690 |
| 4 1 1 1 | 13 33 1 1 | 13 33 | (-) 20977 | 0.048766 |
| 4 1 1 1 | 3 33 2 1 | 19 33 | (-) 20983 | 0.028837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.197954
Printed all double excitations greater than 0.028537
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7355 %
Double Excitation Contribution (+/-): 0.2368 % / 2.0277 %
||T1||/||T2|| : 6.5695
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 3 2 | 19 | | -0.985485 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 35 1 1 | 5 35 | (-) 21157 | -0.034086 |
| 2 1 3 1 | 24 34 1 1 | 87 34 | (-) 21145 | -0.061035 |
| 2 1 3 1 | 26 34 1 1 | 89 34 | (-) 21147 | -0.082253 |
| 2 1 3 1 | 30 34 1 1 | 93 34 | (-) 21151 | -0.058696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.197722
Printed all double excitations greater than 0.030097
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 174
Number of t2 amplitudes : 37780
Total number of amplitudes in ccsd : 37954
Iter. 1: Coupled cluster RSTAR energy : -105.7278484878669218
Iter. 1: Coupled cluster CCSD energy : -105.7156964367705001
Iter. 2: Coupled cluster CCSD energy : -105.7201565343175957
Iter. 3: Coupled cluster CCSD energy : -105.7228090940886318
Iter. 4: Coupled cluster CCSD energy : -105.7227433651833763
Iter. 5: Coupled cluster CCSD energy : -105.7229417740443722
Iter. 6: Coupled cluster CCSD energy : -105.7230214194983375
Iter. 7: Coupled cluster CCSD energy : -105.7230377086485618
Iter. 8: Coupled cluster CCSD energy : -105.7230392192211923
Iter. 9: Coupled cluster CCSD energy : -105.7230439205738861
Iter. 10: Coupled cluster CCSD energy : -105.7230431975561089
Iter. 11: Coupled cluster CCSD energy : -105.7230434684059048
Iter. 12: Coupled cluster CCSD energy : -105.7230441186457739
Iter. 13: Coupled cluster CCSD energy : -105.7230443531809385
Iter. 14: Coupled cluster CCSD energy : -105.7230441965923404
Iter. 15: Coupled cluster CCSD energy : -105.7230442214229100
Iter. 16: Coupled cluster CCSD energy : -105.7230442602719904
Iter. 17: Coupled cluster CCSD energy : -105.7230442594624833
CCSD energy converged to within 0.10D-07 is -105.723044259462
Final 2-norm of the CC vector function: 9.62706225D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -105.4220177660
Total RSTAR energy: -105.7278484879
Total CCSD energy: -105.7230442595
+--------------------------------------------+
! 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: 37954
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 0.1591319867 4.3302016312
2 0.1714275585 4.6647811575
3 0.2139229511 5.8211396127
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -105.563912272726967
@@ 1 2 -105.551616700998679
@@ 1 3 -105.509121308399969
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.8733 %
Double Excitation Contribution : 13.1267 %
||T1||/||T2|| : 2.5726
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.632478 |
| 1 1 | 2 2 | 58 | | 0.296306 |
| 1 1 | 3 2 | 59 | | 0.553053 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 57 57 | 1653 | -0.087433 |
| 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | -0.209822 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | -0.126215 |
| 1 1 1 1 | 3 2 2 2 | 59 58 | 1769 | -0.090293 |
| 1 1 1 1 | 3 3 2 2 | 59 59 | 1770 | -0.113734 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | -0.111985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9460
Printed all single excitations greater than 0.186412
Printed all double excitations greater than 0.072461
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.6648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5374 %
Double Excitation Contribution : 11.4626 %
||T1||/||T2|| : 2.7792
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | -0.377232 |
| 1 1 | 2 2 | 58 | | 0.711896 |
| 1 1 | 4 2 | 60 | | -0.470462 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 58 57 | 1710 | -0.089906 |
| 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | 0.070669 |
| 1 1 1 1 | 4 1 2 2 | 60 57 | 1827 | 0.067926 |
| 1 1 1 1 | 3 2 2 2 | 59 58 | 1769 | -0.159239 |
| 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | -0.133444 |
| 1 1 1 1 | 13 2 2 2 | 69 58 | 2404 | -0.079242 |
| 1 1 1 1 | 4 3 2 2 | 60 59 | 1829 | 0.103460 |
| 1 1 1 1 | 7 4 2 2 | 63 60 | 2013 | 0.089027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.188189
Printed all double excitations greater than 0.067713
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.8211 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5686 %
Double Excitation Contribution : 9.4314 %
||T1||/||T2|| : 3.0989
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | -0.536044 |
| 1 1 | 2 2 | 58 | | -0.270370 |
| 1 1 | 3 2 | 59 | | 0.554231 |
| 1 1 | 6 2 | 62 | | 0.365516 |
| 1 1 | 7 2 | 63 | | 0.281506 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 57 57 | 1653 | 0.080464 |
| 1 1 1 1 | 2 1 2 2 | 58 57 | 1710 | 0.062617 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | 0.076805 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | 0.065757 |
| 1 1 1 1 | 3 3 2 2 | 59 59 | 1770 | -0.110046 |
| 1 1 1 1 | 6 3 2 2 | 62 59 | 1950 | -0.071237 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | -0.137606 |
| 1 1 1 1 | 7 6 2 2 | 63 62 | 2015 | -0.063617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.190335
Printed all double excitations greater than 0.061421
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 75734
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 0.0717443759 1.9522637773
2 0.1628244207 4.4306778708
3 0.2049079978 5.5758302549
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -105.651299883569479
@@ 1 2 -105.560219838748111
@@ 1 3 -105.518136261696995
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.9523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4762 %
Double Excitation Contribution (+/-): 0.0855 % / 0.4383 %
||T1||/||T2|| : 13.7803
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.462308 |
| 1 1 | 3 2 | 59 | | 0.691189 |
| 1 1 | 7 2 | 63 | | 0.441144 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.014818 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | -0.016084 |
| 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | -0.019104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9418
Printed all single excitations greater than 0.199475
Printed all double excitations greater than 0.014475
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.4307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3258 %
Double Excitation Contribution (+/-): 0.1056 % / 2.5687 %
||T1||/||T2|| : 6.0327
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | -0.433827 |
| 1 1 | 2 2 | 58 | | 0.669337 |
| 1 1 | 4 2 | 60 | | -0.547231 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.051855 |
| 1 1 1 1 | 3 1 2 2 | 59 57 | (-) 1768 | 0.043423 |
| 1 1 1 1 | 4 1 2 2 | 60 57 | (-) 1827 | -0.033109 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.035829 |
| 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | -0.070001 |
| 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | -0.057164 |
| 1 1 1 1 | 13 2 2 2 | 69 58 | (-) 2404 | -0.033412 |
| 1 1 1 1 | 4 3 2 2 | 60 59 | (-) 1829 | -0.051465 |
| 1 1 1 1 | 7 4 2 2 | 63 60 | (-) 2013 | 0.040738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.197308
Printed all double excitations greater than 0.032706
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.5758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7099 %
Double Excitation Contribution (+/-): 0.0840 % / 3.2061 %
||T1||/||T2|| : 5.4216
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.686686 |
| 1 1 | 2 2 | 58 | | 0.452828 |
| 1 1 | 3 2 | 59 | | -0.340460 |
| 1 1 | 6 2 | 62 | | -0.246815 |
| 1 1 | 7 2 | 63 | | -0.299538 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 59 57 | (-) 1768 | -0.101142 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.084551 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.040939 |
| 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | -0.059512 |
| 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | -0.050110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.196682
Printed all double excitations greater than 0.036277
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 36046
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 0.1674932235 4.5577224568
2 0.2429811644 6.6118538198
3 0.2710811164 7.3764924091
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.555551035977601
@@ 2 2 -105.480063095080979
@@ 2 3 -105.451963143111527
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5577 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.0142 %
Double Excitation Contribution : 11.9858 %
||T1||/||T2|| : 2.7098
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 | | 0.764552 |
| 2 1 | 2 2 | 33 | | 0.520802 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.097267 |
| 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | -0.109721 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | 5453 | -0.172646 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | -0.141633 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | 5463 | -0.080471 |
| 4 1 3 1 | 13 42 1 1 | 131 42 | 5625 | -0.075866 |
| 4 1 3 1 | 15 42 1 1 | 133 42 | 5627 | -0.120576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.187632
Printed all double excitations greater than 0.069241
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.8828 %
Double Excitation Contribution : 12.1172 %
||T1||/||T2|| : 2.6931
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 | | -0.533571 |
| 2 1 | 2 2 | 33 | | 0.690709 |
| 2 1 | 3 2 | 34 | | 0.222162 |
| 2 1 | 4 2 | 35 | | -0.250948 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.133062 |
| 2 1 1 1 | 9 43 1 1 | 9 43 | 5637 | -0.072247 |
| 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | 0.076202 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | 5453 | 0.115392 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | 0.095696 |
| 4 1 3 1 | 13 42 1 1 | 131 42 | 5625 | -0.096991 |
| 4 1 3 1 | 15 42 1 1 | 133 42 | 5627 | -0.161194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.187492
Printed all double excitations greater than 0.069620
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7414 %
Double Excitation Contribution : 11.2586 %
||T1||/||T2|| : 2.8075
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 33 | | -0.216054 |
| 2 1 | 3 2 | 34 | | 0.898170 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 44 2 1 | 37 44 | 5799 | -0.125309 |
| 2 1 1 1 | 8 44 2 1 | 39 44 | 5801 | -0.195593 |
| 2 1 1 1 | 12 44 2 1 | 43 44 | 5805 | -0.162067 |
| 2 1 1 1 | 18 44 2 1 | 49 44 | 5811 | -0.094636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.188405
Printed all double excitations greater than 0.067108
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 71958
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 0.1630633457 4.4371793498
2 0.2391173717 6.5067146717
3 0.2690405678 7.3209662595
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.559980913783718
@@ 2 2 -105.483926887794752
@@ 2 3 -105.454003691623328
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0480 %
Double Excitation Contribution (+/-): 0.0908 % / 2.8612 %
||T1||/||T2|| : 5.7337
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 | | 0.769697 |
| 2 1 | 2 2 | 33 | | 0.578375 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.049036 |
| 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.052420 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | 0.083094 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.069181 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | 0.039934 |
| 4 1 3 1 | 13 42 1 1 | 131 42 | (-) 5625 | 0.036165 |
| 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | 0.058259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.197026
Printed all double excitations greater than 0.034363
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9108 %
Double Excitation Contribution (+/-): 0.0879 % / 3.0013 %
||T1||/||T2|| : 5.6010
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 | | -0.593511 |
| 2 1 | 2 2 | 33 | | 0.683161 |
| 2 1 | 3 2 | 34 | | 0.238123 |
| 2 1 | 4 2 | 35 | | -0.290716 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.059272 |
| 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | -0.042858 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.068064 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.056272 |
| 4 1 3 1 | 13 42 1 1 | 131 42 | (-) 5625 | 0.046429 |
| 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | 0.071600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.196887
Printed all double excitations greater than 0.035152
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0017 %
Double Excitation Contribution (+/-): 0.0969 % / 2.9014 %
||T1||/||T2|| : 5.6879
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 33 | | -0.233915 |
| 2 1 | 3 2 | 34 | | 0.932823 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 44 2 1 | 37 44 | (-) 5799 | 0.063066 |
| 2 1 1 1 | 8 44 2 1 | 39 44 | (-) 5801 | 0.099133 |
| 2 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | 0.082149 |
| 2 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | 0.047837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.196979
Printed all double excitations greater than 0.034631
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 36046
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 0.1674932235 4.5577224568
2 0.2429811644 6.6118538198
3 0.2710811164 7.3764924091
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.555551035977587
@@ 3 2 -105.480063095080965
@@ 3 3 -105.451963143111499
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5577 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.0142 %
Double Excitation Contribution : 11.9858 %
||T1||/||T2|| : 2.7098
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 | | 0.764552 |
| 3 1 | 2 2 | 33 | | 0.520802 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.097267 |
| 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | -0.109721 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | 5453 | -0.172646 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | -0.141633 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | 5463 | -0.080471 |
| 1 1 3 1 | 53 42 1 1 | 131 42 | 5625 | -0.075866 |
| 1 1 3 1 | 55 42 1 1 | 133 42 | 5627 | -0.120576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.187632
Printed all double excitations greater than 0.069241
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.8828 %
Double Excitation Contribution : 12.1172 %
||T1||/||T2|| : 2.6931
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 | | -0.533571 |
| 3 1 | 2 2 | 33 | | 0.690709 |
| 3 1 | 3 2 | 34 | | 0.222162 |
| 3 1 | 4 2 | 35 | | -0.250948 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.133062 |
| 3 1 1 1 | 9 43 1 1 | 9 43 | 5637 | -0.072247 |
| 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | 0.076202 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | 5453 | 0.115392 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | 0.095696 |
| 1 1 3 1 | 53 42 1 1 | 131 42 | 5625 | -0.096991 |
| 1 1 3 1 | 55 42 1 1 | 133 42 | 5627 | -0.161194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.187492
Printed all double excitations greater than 0.069620
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7414 %
Double Excitation Contribution : 11.2586 %
||T1||/||T2|| : 2.8075
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 33 | | -0.216054 |
| 3 1 | 3 2 | 34 | | 0.898170 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 44 2 1 | 37 44 | 5799 | -0.125309 |
| 3 1 1 1 | 8 44 2 1 | 39 44 | 5801 | -0.195593 |
| 3 1 1 1 | 12 44 2 1 | 43 44 | 5805 | -0.162067 |
| 3 1 1 1 | 18 44 2 1 | 49 44 | 5811 | -0.094636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.188405
Printed all double excitations greater than 0.067108
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 71958
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 0.1630633457 4.4371793498
2 0.2391173717 6.5067146717
3 0.2690405678 7.3209662595
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.559980913783718
@@ 3 2 -105.483926887794723
@@ 3 3 -105.454003691623313
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0480 %
Double Excitation Contribution (+/-): 0.0908 % / 2.8612 %
||T1||/||T2|| : 5.7337
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 | | 0.769697 |
| 3 1 | 2 2 | 33 | | 0.578375 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.049036 |
| 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.052420 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | 0.083094 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.069181 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | 0.039934 |
| 1 1 3 1 | 53 42 1 1 | 131 42 | (-) 5625 | 0.036165 |
| 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | 0.058259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.197026
Printed all double excitations greater than 0.034363
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9108 %
Double Excitation Contribution (+/-): 0.0879 % / 3.0013 %
||T1||/||T2|| : 5.6010
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 | | -0.593511 |
| 3 1 | 2 2 | 33 | | 0.683161 |
| 3 1 | 3 2 | 34 | | 0.238123 |
| 3 1 | 4 2 | 35 | | -0.290716 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.059272 |
| 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | -0.042858 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.068064 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.056272 |
| 1 1 3 1 | 53 42 1 1 | 131 42 | (-) 5625 | 0.046429 |
| 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | 0.071600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.196887
Printed all double excitations greater than 0.035152
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0017 %
Double Excitation Contribution (+/-): 0.0969 % / 2.9014 %
||T1||/||T2|| : 5.6879
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 33 | | -0.233915 |
| 3 1 | 3 2 | 34 | | 0.932823 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 44 2 1 | 37 44 | (-) 5799 | 0.063066 |
| 3 1 1 1 | 8 44 2 1 | 39 44 | (-) 5801 | 0.099133 |
| 3 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | 0.082149 |
| 3 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | 0.047837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.196979
Printed all double excitations greater than 0.034631
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 34406
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 0.2684608637 7.3051917080
2 0.5107147932 13.8972564593
3 0.5446687205 14.8211898195
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.454583395742588
@@ 4 2 -105.212329466269580
@@ 4 3 -105.178375539004506
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5115 %
Double Excitation Contribution : 11.4885 %
||T1||/||T2|| : 2.7757
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.926725 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 31 2 1 | 21 31 | 20797 | -0.129879 |
| 4 1 1 1 | 7 31 2 1 | 23 31 | 20799 | -0.205624 |
| 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | -0.168876 |
| 3 1 2 1 | 1 31 1 1 | 33 31 | 20809 | -0.095809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.188161
Printed all double excitations greater than 0.067789
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4668 %
Double Excitation Contribution : 10.5332 %
||T1||/||T2|| : 2.9144
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 18 | | -0.925036 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 7 33 1 1 | 7 33 | 20971 | 0.118773 |
| 4 1 1 1 | 9 33 1 1 | 9 33 | 20973 | 0.187187 |
| 4 1 1 1 | 13 33 1 1 | 13 33 | 20977 | 0.154156 |
| 4 1 1 1 | 3 33 2 1 | 19 33 | 20983 | 0.085844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.189174
Printed all double excitations greater than 0.064910
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.7999 %
Double Excitation Contribution : 12.2001 %
||T1||/||T2|| : 2.6827
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 3 2 | 19 | | -0.932847 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 35 1 1 | 5 35 | 21157 | 0.100298 |
| 2 1 3 1 | 24 34 1 1 | 87 34 | 21145 | 0.130270 |
| 2 1 3 1 | 26 34 1 1 | 89 34 | 21147 | 0.210947 |
| 2 1 3 1 | 30 34 1 1 | 93 34 | 21151 | 0.176195 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.187403
Printed all double excitations greater than 0.069857
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 68718
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 0.2682115458 7.2984074223
2 0.5107692383 13.8987379860
3 0.5441535645 14.8071717118
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.454832713661602
@@ 4 2 -105.212275021162711
@@ 4 3 -105.178890694999623
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8705 %
Double Excitation Contribution (+/-): 0.0935 % / 3.0361 %
||T1||/||T2|| : 5.5636
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.969119 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 31 2 1 | 21 31 | (-) 20797 | 0.066492 |
| 4 1 1 1 | 7 31 2 1 | 23 31 | (-) 20799 | 0.105401 |
| 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | 0.087522 |
| 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | 0.050025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.196846
Printed all double excitations greater than 0.035381
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2103 %
Double Excitation Contribution (+/-): 0.0960 % / 2.6937 %
||T1||/||T2|| : 5.9030
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 18 | | 0.964514 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 7 33 1 1 | 7 33 | (-) 20971 | 0.060824 |
| 4 1 1 1 | 9 33 1 1 | 9 33 | (-) 20973 | 0.094929 |
| 4 1 1 1 | 13 33 1 1 | 13 33 | (-) 20977 | 0.077196 |
| 4 1 1 1 | 3 33 2 1 | 19 33 | (-) 20983 | 0.043922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.197191
Printed all double excitations greater than 0.033405
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6821 %
Double Excitation Contribution (+/-): 0.0918 % / 3.2261 %
||T1||/||T2|| : 5.3981
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 3 2 | 19 | | -0.978692 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 35 1 1 | 5 35 | (-) 21157 | -0.051932 |
| 2 1 3 1 | 24 34 1 1 | 87 34 | (-) 21145 | -0.067549 |
| 2 1 3 1 | 26 34 1 1 | 89 34 | (-) 21147 | -0.108958 |
| 2 1 3 1 | 30 34 1 1 | 93 34 | (-) 21151 | -0.090977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.196654
Printed all double excitations greater than 0.036430
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 174
Number of t2 amplitudes : 37780
Total number of amplitudes in ccsd : 37954
Iter. 1: Coupled cluster RSTAR energy : -105.7230442594624833
Iter. 1: Coupled cluster CC3 energy : -105.7339130976986468
Iter. 2: Coupled cluster CC3 energy : -105.7334246466246697
Iter. 3: Coupled cluster CC3 energy : -105.7338707826133231
Iter. 4: Coupled cluster CC3 energy : -105.7342146667201064
Iter. 5: Coupled cluster CC3 energy : -105.7342399430907136
Iter. 6: Coupled cluster CC3 energy : -105.7341986759456915
Iter. 7: Coupled cluster CC3 energy : -105.7342081232185080
Iter. 8: Coupled cluster CC3 energy : -105.7342096232182769
Iter. 9: Coupled cluster CC3 energy : -105.7342075628466063
Iter. 10: Coupled cluster CC3 energy : -105.7342079087331967
Iter. 11: Coupled cluster CC3 energy : -105.7342078485001196
Iter. 12: Coupled cluster CC3 energy : -105.7342077145885355
Iter. 13: Coupled cluster CC3 energy : -105.7342076974004641
Iter. 14: Coupled cluster CC3 energy : -105.7342076974859850
CC3 energy converged to within 0.10D-07 is -105.734207697486
Final 2-norm of the CC vector function: 1.56465395D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -105.4220177660
Total RSTAR energy: -105.7230442595
Total CC3 energy: -105.7342076975
+--------------------------------------------+
! 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: 37954
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= 0.213923
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1483518675 4.0368596649
2 0.1657180388 4.5094172246
3 0.2083713733 5.6700734971
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -105.585855829984354
@@ 1 2 -105.568489658675375
@@ 1 3 -105.525836324190308
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0369 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.9422 %
Double Excitation Contribution : 18.0578 %
||T1||/||T2|| : 2.1302
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.601087 |
| 1 1 | 2 2 | 58 | | 0.268009 |
| 1 1 | 3 2 | 59 | | 0.556349 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 57 57 | 1653 | -0.104744 |
| 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | -0.252215 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | -0.148417 |
| 1 1 1 1 | 3 2 2 2 | 59 58 | 1769 | -0.102668 |
| 1 1 1 1 | 3 3 2 2 | 59 59 | 1770 | -0.138975 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | -0.137182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9423
Printed all single excitations greater than 0.181044
Printed all double excitations greater than 0.084989
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.5094 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.5092 %
Double Excitation Contribution : 16.4908 %
||T1||/||T2|| : 2.2503
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | -0.362898 |
| 1 1 | 2 2 | 58 | | 0.688154 |
| 1 1 | 4 2 | 60 | | -0.463572 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 58 57 | 1710 | -0.113642 |
| 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | 0.086498 |
| 1 1 1 1 | 4 1 2 2 | 60 57 | 1827 | 0.088163 |
| 1 1 1 1 | 3 2 2 2 | 59 58 | 1769 | -0.197546 |
| 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | -0.159694 |
| 1 1 1 1 | 13 2 2 2 | 69 58 | 2404 | -0.087094 |
| 1 1 1 1 | 4 3 2 2 | 60 59 | 1829 | 0.130295 |
| 1 1 1 1 | 7 4 2 2 | 63 60 | 2013 | 0.107679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.182767
Printed all double excitations greater than 0.081218
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.6701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.5333 %
Double Excitation Contribution : 13.4667 %
||T1||/||T2|| : 2.5349
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | -0.541204 |
| 1 1 | 2 2 | 58 | | -0.273862 |
| 1 1 | 3 2 | 59 | | 0.525209 |
| 1 1 | 6 2 | 62 | | 0.347047 |
| 1 1 | 7 2 | 63 | | 0.278671 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 57 57 | 1653 | 0.106403 |
| 1 1 1 1 | 2 1 2 2 | 58 57 | 1710 | 0.081572 |
| 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | 0.082108 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | 0.096161 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | 0.074541 |
| 1 1 1 1 | 3 3 2 2 | 59 59 | 1770 | -0.129810 |
| 1 1 1 1 | 6 3 2 2 | 62 59 | 1950 | -0.087755 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | -0.162605 |
| 1 1 1 1 | 7 6 2 2 | 63 62 | 2015 | -0.074310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.186047
Printed all double excitations greater than 0.073394
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= 0.208371
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148367 4.037284
2 0.165729 4.509706
3 0.208381 5.670333
Converged root to diff. -0.000010 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -105.525826791420300
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.9435 %
Double Excitation Contribution : 18.0565 %
||T1||/||T2|| : 2.1303
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.601090 |
| 1 1 | 2 2 | 58 | | 0.268058 |
| 1 1 | 3 2 | 59 | | 0.556334 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 57 57 | 1653 | -0.104719 |
| 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | -0.252195 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | -0.148404 |
| 1 1 1 1 | 3 2 2 2 | 59 58 | 1769 | -0.102670 |
| 1 1 1 1 | 3 3 2 2 | 59 59 | 1770 | -0.138984 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | -0.137190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9423
Printed all single excitations greater than 0.181045
Printed all double excitations greater than 0.084986
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.5097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.5195 %
Double Excitation Contribution : 16.4805 %
||T1||/||T2|| : 2.2512
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | -0.362935 |
| 1 1 | 2 2 | 58 | | 0.688198 |
| 1 1 | 4 2 | 60 | | -0.463588 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 58 57 | 1710 | -0.113583 |
| 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | 0.086474 |
| 1 1 1 1 | 4 1 2 2 | 60 57 | 1827 | 0.088119 |
| 1 1 1 1 | 3 2 2 2 | 59 58 | 1769 | -0.197466 |
| 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | -0.159655 |
| 1 1 1 1 | 13 2 2 2 | 69 58 | 2404 | -0.087085 |
| 1 1 1 1 | 4 3 2 2 | 60 59 | 1829 | 0.130256 |
| 1 1 1 1 | 7 4 2 2 | 63 60 | 2013 | 0.107656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.182778
Printed all double excitations greater than 0.081192
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.6703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.5412 %
Double Excitation Contribution : 13.4588 %
||T1||/||T2|| : 2.5358
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | -0.541213 |
| 1 1 | 2 2 | 58 | | -0.273878 |
| 1 1 | 3 2 | 59 | | 0.525256 |
| 1 1 | 6 2 | 62 | | 0.347064 |
| 1 1 | 7 2 | 63 | | 0.278666 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 57 57 | 1653 | 0.106331 |
| 1 1 1 1 | 2 1 2 2 | 58 57 | 1710 | 0.081526 |
| 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | 0.082051 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | 0.096122 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | 0.074528 |
| 1 1 1 1 | 3 3 2 2 | 59 59 | 1770 | -0.129785 |
| 1 1 1 1 | 6 3 2 2 | 62 59 | 1950 | -0.087732 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | -0.162584 |
| 1 1 1 1 | 7 6 2 2 | 63 62 | 2015 | -0.074298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.186055
Printed all double excitations greater than 0.073373
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= 0.165729
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148509 4.041142
2 0.165795 4.511512
Converged root to diff. -0.000066 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -105.568412666183974
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.0239 %
Double Excitation Contribution : 17.9761 %
||T1||/||T2|| : 2.1361
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.601393 |
| 1 1 | 2 2 | 58 | | 0.268674 |
| 1 1 | 3 2 | 59 | | 0.556427 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 57 57 | 1653 | -0.104355 |
| 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | -0.251440 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | -0.148060 |
| 1 1 1 1 | 3 2 2 2 | 59 58 | 1769 | -0.102523 |
| 1 1 1 1 | 3 3 2 2 | 59 59 | 1770 | -0.138640 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | -0.136960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9423
Printed all single excitations greater than 0.181134
Printed all double excitations greater than 0.084797
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.5115 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.6147 %
Double Excitation Contribution : 16.3853 %
||T1||/||T2|| : 2.2590
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | -0.363289 |
| 1 1 | 2 2 | 58 | | 0.688584 |
| 1 1 | 4 2 | 60 | | -0.463755 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 58 57 | 1710 | -0.113104 |
| 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | 0.086241 |
| 1 1 1 1 | 4 1 2 2 | 60 57 | 1827 | 0.087741 |
| 1 1 1 1 | 3 2 2 2 | 59 58 | 1769 | -0.196746 |
| 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | -0.159211 |
| 1 1 1 1 | 13 2 2 2 | 69 58 | 2404 | -0.087000 |
| 1 1 1 1 | 4 3 2 2 | 60 59 | 1829 | 0.129796 |
| 1 1 1 1 | 7 4 2 2 | 63 60 | 2013 | 0.107383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.182882
Printed all double excitations greater than 0.080958
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.148509
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148564 4.042634
Converged root to diff. -0.000055 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -105.585643636765624
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.0517 %
Double Excitation Contribution : 17.9483 %
||T1||/||T2|| : 2.1381
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.601571 |
| 1 1 | 2 2 | 58 | | 0.268774 |
| 1 1 | 3 2 | 59 | | 0.556445 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 57 57 | 1653 | -0.104249 |
| 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | -0.251196 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | -0.147967 |
| 1 1 1 1 | 3 2 2 2 | 59 58 | 1769 | -0.102441 |
| 1 1 1 1 | 3 3 2 2 | 59 59 | 1770 | -0.138515 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | -0.136866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9424
Printed all single excitations greater than 0.181165
Printed all double excitations greater than 0.084731
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 75734
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= 0.204908
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0739586409 2.0125169940
2 0.1593902714 4.3372299144
3 0.2002971899 5.4503637915
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -105.660249056554150
@@ 1 2 -105.574817426086227
@@ 1 3 -105.533910507552292
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.0125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3694 %
Double Excitation Contribution (+/-): 0.1015 % / 0.5291 %
||T1||/||T2|| : 12.5528
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.461908 |
| 1 1 | 3 2 | 59 | | 0.690199 |
| 1 1 | 7 2 | 63 | | 0.440890 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.016207 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | -0.018250 |
| 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | -0.020803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9408
Printed all single excitations greater than 0.199368
Printed all double excitations greater than 0.015882
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.3372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9256 %
Double Excitation Contribution (+/-): 0.1379 % / 3.9365 %
||T1||/||T2|| : 4.8522
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | -0.431616 |
| 1 1 | 2 2 | 58 | | 0.668992 |
| 1 1 | 4 2 | 60 | | -0.538227 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.067988 |
| 1 1 1 1 | 3 1 2 2 | 59 57 | (-) 1768 | 0.055173 |
| 1 1 1 1 | 4 1 2 2 | 60 57 | (-) 1827 | -0.042844 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.043712 |
| 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | -0.090498 |
| 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | -0.071567 |
| 1 1 1 1 | 4 3 2 2 | 60 59 | (-) 1829 | -0.065906 |
| 1 1 1 1 | 7 4 2 2 | 63 60 | (-) 2013 | 0.050339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.195883
Printed all double excitations greater than 0.040370
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.4504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0601 %
Double Excitation Contribution (+/-): 0.1142 % / 4.8257 %
||T1||/||T2|| : 4.3867
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.684258 |
| 1 1 | 2 2 | 58 | | 0.439156 |
| 1 1 | 3 2 | 59 | | -0.341243 |
| 1 1 | 6 2 | 62 | | -0.245549 |
| 1 1 | 7 2 | 63 | | -0.298451 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 59 57 | (-) 1768 | -0.129396 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.105740 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.046968 |
| 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | -0.073768 |
| 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | -0.060603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.194998
Printed all double excitations greater than 0.044452
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= 0.200297
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.073956 2.012452
2 0.159378 4.336891
3 0.200282 5.449962
Converged root to diff. 0.000015 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -105.533925263236725
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.0125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3693 %
Double Excitation Contribution (+/-): 0.1015 % / 0.5292 %
||T1||/||T2|| : 12.5525
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.461914 |
| 1 1 | 3 2 | 59 | | 0.690192 |
| 1 1 | 7 2 | 63 | | 0.440883 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.016207 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | -0.018250 |
| 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | -0.020802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9408
Printed all single excitations greater than 0.199368
Printed all double excitations greater than 0.015883
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.3369 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9256 %
Double Excitation Contribution (+/-): 0.1379 % / 3.9365 %
||T1||/||T2|| : 4.8522
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | -0.431626 |
| 1 1 | 2 2 | 58 | | 0.668988 |
| 1 1 | 4 2 | 60 | | -0.538224 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.067988 |
| 1 1 1 1 | 3 1 2 2 | 59 57 | (-) 1768 | 0.055173 |
| 1 1 1 1 | 4 1 2 2 | 60 57 | (-) 1827 | -0.042843 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.043712 |
| 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | -0.090498 |
| 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | -0.071566 |
| 1 1 1 1 | 4 3 2 2 | 60 59 | (-) 1829 | -0.065905 |
| 1 1 1 1 | 7 4 2 2 | 63 60 | (-) 2013 | 0.050339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.195883
Printed all double excitations greater than 0.040370
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.4500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0602 %
Double Excitation Contribution (+/-): 0.1142 % / 4.8256 %
||T1||/||T2|| : 4.3868
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.684241 |
| 1 1 | 2 2 | 58 | | 0.439153 |
| 1 1 | 3 2 | 59 | | -0.341264 |
| 1 1 | 6 2 | 62 | | -0.245551 |
| 1 1 | 7 2 | 63 | | -0.298465 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 59 57 | (-) 1768 | -0.129396 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.105739 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.046968 |
| 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | -0.073768 |
| 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | -0.060603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.194998
Printed all double excitations greater than 0.044451
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= 0.159378
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.073964 2.012652
2 0.159422 4.338102
Converged root to diff. -0.000045 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -105.574785361350592
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.0127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3710 %
Double Excitation Contribution (+/-): 0.1012 % / 0.5278 %
||T1||/||T2|| : 12.5688
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.461966 |
| 1 1 | 3 2 | 59 | | 0.690205 |
| 1 1 | 7 2 | 63 | | 0.440800 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.016192 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | -0.018220 |
| 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | -0.020785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9408
Printed all single excitations greater than 0.199370
Printed all double excitations greater than 0.015862
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.3381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9527 %
Double Excitation Contribution (+/-): 0.1369 % / 3.9104 %
||T1||/||T2|| : 4.8691
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | -0.431694 |
| 1 1 | 2 2 | 58 | | 0.669088 |
| 1 1 | 4 2 | 60 | | -0.538305 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.067681 |
| 1 1 1 1 | 3 1 2 2 | 59 57 | (-) 1768 | 0.054955 |
| 1 1 1 1 | 4 1 2 2 | 60 57 | (-) 1827 | -0.042651 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.043582 |
| 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | -0.090136 |
| 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | -0.071353 |
| 1 1 1 1 | 4 3 2 2 | 60 59 | (-) 1829 | -0.065643 |
| 1 1 1 1 | 7 4 2 2 | 63 60 | (-) 2013 | 0.050198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.195911
Printed all double excitations greater than 0.040236
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.073964
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.073976 2.012982
Converged root to diff. -0.000012 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -105.660231949944361
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.0130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3744 %
Double Excitation Contribution (+/-): 0.1005 % / 0.5251 %
||T1||/||T2|| : 12.6033
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.462006 |
| 1 1 | 3 2 | 59 | | 0.690244 |
| 1 1 | 7 2 | 63 | | 0.440703 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.016152 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | -0.018157 |
| 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | -0.020738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9408
Printed all single excitations greater than 0.199373
Printed all double excitations greater than 0.015819
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 36046
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= 0.271081
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1620703393 4.4101582721
2 0.2378118098 6.4711885274
3 0.2659751478 7.2375519368
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.572137358174132
@@ 2 2 -105.496395887638982
@@ 2 3 -105.468232549695429
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4102 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.8369 %
Double Excitation Contribution : 17.1631 %
||T1||/||T2|| : 2.1969
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 | | 0.737795 |
| 2 1 | 2 2 | 33 | | 0.509821 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.116427 |
| 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | -0.137642 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | 5453 | -0.213090 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | -0.169749 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | 5463 | -0.088482 |
| 4 1 3 1 | 13 42 1 1 | 131 42 | 5625 | -0.095159 |
| 4 1 3 1 | 15 42 1 1 | 133 42 | 5627 | -0.148335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.182030
Printed all double excitations greater than 0.082857
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.6953 %
Double Excitation Contribution : 17.3047 %
||T1||/||T2|| : 2.1860
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 | | -0.522014 |
| 2 1 | 2 2 | 33 | | 0.664174 |
| 2 1 | 3 2 | 34 | | 0.220563 |
| 2 1 | 4 2 | 35 | | -0.245105 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.156386 |
| 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | 0.097695 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | 5453 | 0.146759 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | 0.117955 |
| 4 1 3 1 | 13 42 1 1 | 131 42 | 5625 | -0.120505 |
| 4 1 3 1 | 15 42 1 1 | 133 42 | 5627 | -0.195406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.181874
Printed all double excitations greater than 0.083198
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.9188 %
Double Excitation Contribution : 16.0812 %
||T1||/||T2|| : 2.2844
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 33 | | -0.222398 |
| 2 1 | 3 2 | 34 | | 0.869785 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 44 2 1 | 37 44 | 5799 | -0.156905 |
| 2 1 1 1 | 8 44 2 1 | 39 44 | 5801 | -0.240412 |
| 2 1 1 1 | 12 44 2 1 | 43 44 | 5805 | -0.192861 |
| 2 1 1 1 | 18 44 2 1 | 49 44 | 5811 | -0.103807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.183214
Printed all double excitations greater than 0.080203
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= 0.265975
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162079 4.410395
2 0.237820 6.471399
3 0.265984 7.237802
Converged root to diff. -0.000009 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -105.468223364945160
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.8468 %
Double Excitation Contribution : 17.1532 %
||T1||/||T2|| : 2.1977
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 | | 0.737847 |
| 2 1 | 2 2 | 33 | | 0.509843 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.116404 |
| 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | -0.137576 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | 5453 | -0.213014 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | -0.169714 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | 5463 | -0.088475 |
| 4 1 3 1 | 13 42 1 1 | 131 42 | 5625 | -0.095119 |
| 4 1 3 1 | 15 42 1 1 | 133 42 | 5627 | -0.148290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.182040
Printed all double excitations greater than 0.082833
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.7053 %
Double Excitation Contribution : 17.2947 %
||T1||/||T2|| : 2.1868
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 | | -0.522045 |
| 2 1 | 2 2 | 33 | | 0.664219 |
| 2 1 | 3 2 | 34 | | 0.220575 |
| 2 1 | 4 2 | 35 | | -0.245105 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.156350 |
| 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | 0.097646 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | 5453 | 0.146693 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | 0.117924 |
| 4 1 3 1 | 13 42 1 1 | 131 42 | 5625 | -0.120461 |
| 4 1 3 1 | 15 42 1 1 | 133 42 | 5627 | -0.195340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.181885
Printed all double excitations greater than 0.083174
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.9276 %
Double Excitation Contribution : 16.0724 %
||T1||/||T2|| : 2.2851
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 33 | | -0.222405 |
| 2 1 | 3 2 | 34 | | 0.869832 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 44 2 1 | 37 44 | 5799 | -0.156840 |
| 2 1 1 1 | 8 44 2 1 | 39 44 | 5801 | -0.240334 |
| 2 1 1 1 | 12 44 2 1 | 43 44 | 5805 | -0.192823 |
| 2 1 1 1 | 18 44 2 1 | 49 44 | 5811 | -0.103803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.183224
Printed all double excitations greater than 0.080181
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= 0.237820
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162121 4.411535
2 0.237856 6.472396
Converged root to diff. -0.000037 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -105.496351516818137
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4115 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.9093 %
Double Excitation Contribution : 17.0907 %
||T1||/||T2|| : 2.2025
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 | | 0.738175 |
| 2 1 | 2 2 | 33 | | 0.509975 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.116229 |
| 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | -0.137222 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | 5453 | -0.212533 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | -0.169422 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | 5463 | -0.088437 |
| 4 1 3 1 | 13 42 1 1 | 131 42 | 5625 | -0.094886 |
| 4 1 3 1 | 15 42 1 1 | 133 42 | 5627 | -0.147993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.182109
Printed all double excitations greater than 0.082682
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.7672 %
Double Excitation Contribution : 17.2328 %
||T1||/||T2|| : 2.1915
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 | | -0.522212 |
| 2 1 | 2 2 | 33 | | 0.664501 |
| 2 1 | 3 2 | 34 | | 0.220653 |
| 2 1 | 4 2 | 35 | | -0.245172 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.156128 |
| 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | 0.097360 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | 5453 | 0.146289 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | 0.117674 |
| 4 1 3 1 | 13 42 1 1 | 131 42 | 5625 | -0.120184 |
| 4 1 3 1 | 15 42 1 1 | 133 42 | 5627 | -0.194966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.181953
Printed all double excitations greater than 0.083025
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.162121
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162232 4.414570
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.162232
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162232 4.414565
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -105.571975403553978
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.0753 %
Double Excitation Contribution : 16.9247 %
||T1||/||T2|| : 2.2155
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 | | 0.739049 |
| 2 1 | 2 2 | 33 | | 0.510320 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.115738 |
| 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | -0.136297 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | 5453 | -0.211277 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | -0.168624 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | 5463 | -0.088285 |
| 4 1 3 1 | 13 42 1 1 | 131 42 | 5625 | -0.094308 |
| 4 1 3 1 | 15 42 1 1 | 133 42 | 5627 | -0.147205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.182291
Printed all double excitations greater than 0.082279
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 71958
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= 0.269041
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1590971509 4.3292536986
2 0.2349347354 6.3928993493
3 0.2646634047 7.2018575922
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.575110546631919
@@ 2 2 -105.499272962084191
@@ 2 3 -105.469544292764823
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4691 %
Double Excitation Contribution (+/-): 0.1194 % / 4.4115 %
||T1||/||T2|| : 4.5903
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 | | 0.766947 |
| 2 1 | 2 2 | 33 | | 0.570208 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.060392 |
| 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.069075 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | 0.107223 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.086151 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | 0.045549 |
| 4 1 3 1 | 13 42 1 1 | 131 42 | (-) 5625 | 0.047660 |
| 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | 0.074782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.195417
Printed all double excitations greater than 0.042572
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3262 %
Double Excitation Contribution (+/-): 0.1181 % / 4.5556 %
||T1||/||T2|| : 4.5162
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 | | -0.582162 |
| 2 1 | 2 2 | 33 | | 0.684654 |
| 2 1 | 3 2 | 34 | | 0.232336 |
| 2 1 | 4 2 | 35 | | -0.288171 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.073761 |
| 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | -0.055248 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.085872 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.068930 |
| 4 1 3 1 | 13 42 1 1 | 131 42 | (-) 5625 | 0.060268 |
| 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | 0.092033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.195270
Printed all double excitations greater than 0.043238
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4841 %
Double Excitation Contribution (+/-): 0.1281 % / 4.3878 %
||T1||/||T2|| : 4.5982
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 33 | | -0.233047 |
| 2 1 | 3 2 | 34 | | 0.925895 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 44 2 1 | 37 44 | (-) 5799 | 0.081880 |
| 2 1 1 1 | 8 44 2 1 | 39 44 | (-) 5801 | 0.126102 |
| 2 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | 0.100994 |
| 2 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | 0.054126 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.195432
Printed all double excitations greater than 0.042501
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= 0.264663
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.159084 4.328890
2 0.234921 6.392526
3 0.264651 7.201523
Converged root to diff. 0.000012 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -105.469556583010913
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4691 %
Double Excitation Contribution (+/-): 0.1194 % / 4.4115 %
||T1||/||T2|| : 4.5903
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 | | 0.766965 |
| 2 1 | 2 2 | 33 | | 0.570186 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.060390 |
| 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.069077 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | 0.107226 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.086153 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | 0.045550 |
| 4 1 3 1 | 13 42 1 1 | 131 42 | (-) 5625 | 0.047658 |
| 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | 0.074779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.195417
Printed all double excitations greater than 0.042572
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3263 %
Double Excitation Contribution (+/-): 0.1181 % / 4.5556 %
||T1||/||T2|| : 4.5162
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 | | -0.582134 |
| 2 1 | 2 2 | 33 | | 0.684671 |
| 2 1 | 3 2 | 34 | | 0.232348 |
| 2 1 | 4 2 | 35 | | -0.288178 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.073763 |
| 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | -0.055246 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.085868 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.068927 |
| 4 1 3 1 | 13 42 1 1 | 131 42 | (-) 5625 | 0.060269 |
| 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | 0.092035 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.195270
Printed all double excitations greater than 0.043238
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4841 %
Double Excitation Contribution (+/-): 0.1281 % / 4.3878 %
||T1||/||T2|| : 4.5983
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 33 | | -0.233062 |
| 2 1 | 3 2 | 34 | | 0.925892 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 44 2 1 | 37 44 | (-) 5799 | 0.081880 |
| 2 1 1 1 | 8 44 2 1 | 39 44 | (-) 5801 | 0.126102 |
| 2 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | 0.100993 |
| 2 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | 0.054126 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.195432
Printed all double excitations greater than 0.042501
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= 0.234921
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.159125 4.330025
2 0.234962 6.393640
Converged root to diff. -0.000041 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -105.499245742242522
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3300 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4929 %
Double Excitation Contribution (+/-): 0.1187 % / 4.3884 %
||T1||/||T2|| : 4.6030
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 | | 0.767018 |
| 2 1 | 2 2 | 33 | | 0.570294 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.060269 |
| 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.068810 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | 0.106880 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.085944 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | 0.045503 |
| 4 1 3 1 | 13 42 1 1 | 131 42 | (-) 5625 | 0.047488 |
| 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | 0.074562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.195441
Printed all double excitations greater than 0.042460
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3499 %
Double Excitation Contribution (+/-): 0.1173 % / 4.5328 %
||T1||/||T2|| : 4.5282
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 | | -0.582327 |
| 2 1 | 2 2 | 33 | | 0.684681 |
| 2 1 | 3 2 | 34 | | 0.232397 |
| 2 1 | 4 2 | 35 | | -0.288136 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.073597 |
| 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | -0.055045 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.085602 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.068763 |
| 4 1 3 1 | 13 42 1 1 | 131 42 | (-) 5625 | 0.060081 |
| 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | 0.091770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.195295
Printed all double excitations greater than 0.043128
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.159125
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.159206 4.332225
Converged root to diff. -0.000081 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -105.575001361209360
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5485 %
Double Excitation Contribution (+/-): 0.1174 % / 4.3341 %
||T1||/||T2|| : 4.6330
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 | | 0.767257 |
| 2 1 | 2 2 | 33 | | 0.570427 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.059935 |
| 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.068239 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | 0.106097 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.085430 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | 0.045370 |
| 4 1 3 1 | 13 42 1 1 | 131 42 | (-) 5625 | 0.047110 |
| 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | 0.074036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.195498
Printed all double excitations greater than 0.042197
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 36046
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= 0.271081
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1620703393 4.4101582721
2 0.2378118098 6.4711885274
3 0.2659751478 7.2375519368
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.572137358174132
@@ 3 2 -105.496395887639068
@@ 3 3 -105.468232549695387
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4102 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.8369 %
Double Excitation Contribution : 17.1631 %
||T1||/||T2|| : 2.1969
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 | | 0.737795 |
| 3 1 | 2 2 | 33 | | 0.509821 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.116427 |
| 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | -0.137642 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | 5453 | -0.213090 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | -0.169749 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | 5463 | -0.088482 |
| 1 1 3 1 | 53 42 1 1 | 131 42 | 5625 | -0.095159 |
| 1 1 3 1 | 55 42 1 1 | 133 42 | 5627 | -0.148335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.182030
Printed all double excitations greater than 0.082857
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.6953 %
Double Excitation Contribution : 17.3047 %
||T1||/||T2|| : 2.1860
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 | | -0.522014 |
| 3 1 | 2 2 | 33 | | 0.664174 |
| 3 1 | 3 2 | 34 | | 0.220563 |
| 3 1 | 4 2 | 35 | | -0.245105 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.156386 |
| 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | 0.097695 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | 5453 | 0.146759 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | 0.117955 |
| 1 1 3 1 | 53 42 1 1 | 131 42 | 5625 | -0.120505 |
| 1 1 3 1 | 55 42 1 1 | 133 42 | 5627 | -0.195406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.181874
Printed all double excitations greater than 0.083198
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.9188 %
Double Excitation Contribution : 16.0812 %
||T1||/||T2|| : 2.2844
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 33 | | -0.222398 |
| 3 1 | 3 2 | 34 | | 0.869785 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 44 2 1 | 37 44 | 5799 | -0.156905 |
| 3 1 1 1 | 8 44 2 1 | 39 44 | 5801 | -0.240412 |
| 3 1 1 1 | 12 44 2 1 | 43 44 | 5805 | -0.192861 |
| 3 1 1 1 | 18 44 2 1 | 49 44 | 5811 | -0.103807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.183214
Printed all double excitations greater than 0.080203
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= 0.265975
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162079 4.410395
2 0.237820 6.471399
3 0.265984 7.237802
Converged root to diff. -0.000009 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -105.468223364945104
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.8468 %
Double Excitation Contribution : 17.1532 %
||T1||/||T2|| : 2.1977
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 | | 0.737847 |
| 3 1 | 2 2 | 33 | | 0.509843 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.116404 |
| 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | -0.137576 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | 5453 | -0.213014 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | -0.169714 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | 5463 | -0.088475 |
| 1 1 3 1 | 53 42 1 1 | 131 42 | 5625 | -0.095119 |
| 1 1 3 1 | 55 42 1 1 | 133 42 | 5627 | -0.148290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.182040
Printed all double excitations greater than 0.082833
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.7053 %
Double Excitation Contribution : 17.2947 %
||T1||/||T2|| : 2.1868
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 | | -0.522045 |
| 3 1 | 2 2 | 33 | | 0.664219 |
| 3 1 | 3 2 | 34 | | 0.220575 |
| 3 1 | 4 2 | 35 | | -0.245105 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.156350 |
| 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | 0.097646 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | 5453 | 0.146693 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | 0.117924 |
| 1 1 3 1 | 53 42 1 1 | 131 42 | 5625 | -0.120461 |
| 1 1 3 1 | 55 42 1 1 | 133 42 | 5627 | -0.195340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.181885
Printed all double excitations greater than 0.083174
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.9276 %
Double Excitation Contribution : 16.0724 %
||T1||/||T2|| : 2.2851
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 33 | | -0.222405 |
| 3 1 | 3 2 | 34 | | 0.869832 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 44 2 1 | 37 44 | 5799 | -0.156840 |
| 3 1 1 1 | 8 44 2 1 | 39 44 | 5801 | -0.240334 |
| 3 1 1 1 | 12 44 2 1 | 43 44 | 5805 | -0.192823 |
| 3 1 1 1 | 18 44 2 1 | 49 44 | 5811 | -0.103803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.183224
Printed all double excitations greater than 0.080181
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= 0.237820
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162121 4.411535
2 0.237856 6.472396
Converged root to diff. -0.000037 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -105.496351516818223
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4115 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.9093 %
Double Excitation Contribution : 17.0907 %
||T1||/||T2|| : 2.2025
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 | | 0.738175 |
| 3 1 | 2 2 | 33 | | 0.509975 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.116229 |
| 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | -0.137222 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | 5453 | -0.212533 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | -0.169422 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | 5463 | -0.088437 |
| 1 1 3 1 | 53 42 1 1 | 131 42 | 5625 | -0.094886 |
| 1 1 3 1 | 55 42 1 1 | 133 42 | 5627 | -0.147993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.182109
Printed all double excitations greater than 0.082682
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.7672 %
Double Excitation Contribution : 17.2328 %
||T1||/||T2|| : 2.1915
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 | | -0.522212 |
| 3 1 | 2 2 | 33 | | 0.664501 |
| 3 1 | 3 2 | 34 | | 0.220653 |
| 3 1 | 4 2 | 35 | | -0.245172 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.156128 |
| 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | 0.097360 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | 5453 | 0.146289 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | 0.117674 |
| 1 1 3 1 | 53 42 1 1 | 131 42 | 5625 | -0.120184 |
| 1 1 3 1 | 55 42 1 1 | 133 42 | 5627 | -0.194966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.181953
Printed all double excitations greater than 0.083025
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.162121
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162232 4.414570
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.162232
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162232 4.414565
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -105.571975403553978
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.0753 %
Double Excitation Contribution : 16.9247 %
||T1||/||T2|| : 2.2155
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 | | 0.739049 |
| 3 1 | 2 2 | 33 | | 0.510320 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.115738 |
| 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | -0.136297 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | 5453 | -0.211277 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | -0.168624 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | 5463 | -0.088285 |
| 1 1 3 1 | 53 42 1 1 | 131 42 | 5625 | -0.094308 |
| 1 1 3 1 | 55 42 1 1 | 133 42 | 5627 | -0.147205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.182291
Printed all double excitations greater than 0.082279
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 71958
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= 0.269041
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1590971509 4.3292536986
2 0.2349347354 6.3928993493
3 0.2646634047 7.2018575922
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.575110546631919
@@ 3 2 -105.499272962084262
@@ 3 3 -105.469544292764780
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4691 %
Double Excitation Contribution (+/-): 0.1194 % / 4.4115 %
||T1||/||T2|| : 4.5903
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 | | 0.766947 |
| 3 1 | 2 2 | 33 | | 0.570208 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.060392 |
| 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.069075 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | 0.107223 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.086151 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | 0.045549 |
| 1 1 3 1 | 53 42 1 1 | 131 42 | (-) 5625 | 0.047660 |
| 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | 0.074782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.195417
Printed all double excitations greater than 0.042572
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3262 %
Double Excitation Contribution (+/-): 0.1181 % / 4.5556 %
||T1||/||T2|| : 4.5162
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 | | -0.582162 |
| 3 1 | 2 2 | 33 | | 0.684654 |
| 3 1 | 3 2 | 34 | | 0.232336 |
| 3 1 | 4 2 | 35 | | -0.288171 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.073761 |
| 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | -0.055248 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.085872 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.068930 |
| 1 1 3 1 | 53 42 1 1 | 131 42 | (-) 5625 | 0.060268 |
| 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | 0.092033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.195270
Printed all double excitations greater than 0.043238
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4841 %
Double Excitation Contribution (+/-): 0.1281 % / 4.3878 %
||T1||/||T2|| : 4.5982
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 33 | | -0.233047 |
| 3 1 | 3 2 | 34 | | 0.925895 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 44 2 1 | 37 44 | (-) 5799 | 0.081880 |
| 3 1 1 1 | 8 44 2 1 | 39 44 | (-) 5801 | 0.126102 |
| 3 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | 0.100994 |
| 3 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | 0.054126 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.195432
Printed all double excitations greater than 0.042501
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= 0.264663
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.159084 4.328890
2 0.234921 6.392526
3 0.264651 7.201523
Converged root to diff. 0.000012 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -105.469556583010856
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4691 %
Double Excitation Contribution (+/-): 0.1194 % / 4.4115 %
||T1||/||T2|| : 4.5903
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 | | 0.766965 |
| 3 1 | 2 2 | 33 | | 0.570186 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.060390 |
| 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.069077 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | 0.107226 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.086153 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | 0.045550 |
| 1 1 3 1 | 53 42 1 1 | 131 42 | (-) 5625 | 0.047658 |
| 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | 0.074779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.195417
Printed all double excitations greater than 0.042572
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3263 %
Double Excitation Contribution (+/-): 0.1181 % / 4.5556 %
||T1||/||T2|| : 4.5162
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 | | -0.582134 |
| 3 1 | 2 2 | 33 | | 0.684671 |
| 3 1 | 3 2 | 34 | | 0.232348 |
| 3 1 | 4 2 | 35 | | -0.288178 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.073763 |
| 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | -0.055246 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.085868 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.068927 |
| 1 1 3 1 | 53 42 1 1 | 131 42 | (-) 5625 | 0.060269 |
| 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | 0.092035 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.195270
Printed all double excitations greater than 0.043238
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4841 %
Double Excitation Contribution (+/-): 0.1281 % / 4.3878 %
||T1||/||T2|| : 4.5983
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 33 | | -0.233062 |
| 3 1 | 3 2 | 34 | | 0.925892 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 44 2 1 | 37 44 | (-) 5799 | 0.081880 |
| 3 1 1 1 | 8 44 2 1 | 39 44 | (-) 5801 | 0.126102 |
| 3 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | 0.100993 |
| 3 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | 0.054126 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.195432
Printed all double excitations greater than 0.042501
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= 0.234921
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.159125 4.330025
2 0.234962 6.393640
Converged root to diff. -0.000041 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -105.499245742242593
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3300 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4929 %
Double Excitation Contribution (+/-): 0.1187 % / 4.3884 %
||T1||/||T2|| : 4.6030
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 | | 0.767018 |
| 3 1 | 2 2 | 33 | | 0.570294 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.060269 |
| 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.068810 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | 0.106880 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.085944 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | 0.045503 |
| 1 1 3 1 | 53 42 1 1 | 131 42 | (-) 5625 | 0.047488 |
| 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | 0.074562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.195441
Printed all double excitations greater than 0.042460
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3499 %
Double Excitation Contribution (+/-): 0.1173 % / 4.5328 %
||T1||/||T2|| : 4.5282
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 | | -0.582327 |
| 3 1 | 2 2 | 33 | | 0.684681 |
| 3 1 | 3 2 | 34 | | 0.232397 |
| 3 1 | 4 2 | 35 | | -0.288136 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.073597 |
| 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | -0.055045 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.085602 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.068763 |
| 1 1 3 1 | 53 42 1 1 | 131 42 | (-) 5625 | 0.060081 |
| 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | 0.091770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.195295
Printed all double excitations greater than 0.043128
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.159125
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.159206 4.332225
Converged root to diff. -0.000081 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -105.575001361209360
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5485 %
Double Excitation Contribution (+/-): 0.1174 % / 4.3341 %
||T1||/||T2|| : 4.6330
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 | | 0.767257 |
| 3 1 | 2 2 | 33 | | 0.570427 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.059935 |
| 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.068239 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | 0.106097 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.085430 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | 0.045370 |
| 1 1 3 1 | 53 42 1 1 | 131 42 | (-) 5625 | 0.047110 |
| 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | 0.074036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.195498
Printed all double excitations greater than 0.042197
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 34406
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= 0.544669
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2632016978 7.1620825226
2 0.5052773960 13.7492973540
3 0.5390601574 14.6685730565
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.471005999722578
@@ 4 2 -105.228930301527399
@@ 4 3 -105.195147540043223
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1621 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.8925 %
Double Excitation Contribution : 17.1075 %
||T1||/||T2|| : 2.2012
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.896498 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 31 2 1 | 21 31 | 20797 | -0.167720 |
| 4 1 1 1 | 7 31 2 1 | 23 31 | 20799 | -0.259385 |
| 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | -0.205998 |
| 3 1 2 1 | 1 31 1 1 | 33 31 | 20809 | -0.106631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.182091
Printed all double excitations greater than 0.082723
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.4293 %
Double Excitation Contribution : 15.5707 %
||T1||/||T2|| : 2.3286
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 18 | | -0.900352 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 7 31 2 1 | 23 31 | 20799 | -0.083208 |
| 4 1 1 1 | 7 33 1 1 | 7 33 | 20971 | 0.147979 |
| 4 1 1 1 | 9 33 1 1 | 9 33 | 20973 | 0.225921 |
| 4 1 1 1 | 13 33 1 1 | 13 33 | 20977 | 0.179317 |
| 4 1 1 1 | 3 33 2 1 | 19 33 | 20983 | 0.093687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.183771
Printed all double excitations greater than 0.078919
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.5670 %
Double Excitation Contribution : 17.4330 %
||T1||/||T2|| : 2.1763
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 3 2 | 19 | | -0.903393 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 35 1 1 | 5 35 | 21157 | 0.108927 |
| 2 1 3 1 | 24 34 1 1 | 87 34 | 21145 | 0.162316 |
| 2 1 3 1 | 26 34 1 1 | 89 34 | 21147 | 0.257064 |
| 2 1 3 1 | 30 34 1 1 | 93 34 | 21151 | 0.207736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.181733
Printed all double excitations greater than 0.083506
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= 0.539060
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263212 7.162358
2 0.505289 13.749624
3 0.539071 14.668869
Converged root to diff. -0.000011 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -105.195136661161982
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.9060 %
Double Excitation Contribution : 17.0940 %
||T1||/||T2|| : 2.2023
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.896572 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 31 2 1 | 21 31 | 20797 | -0.167617 |
| 4 1 1 1 | 7 31 2 1 | 23 31 | 20799 | -0.259266 |
| 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | -0.205938 |
| 3 1 2 1 | 1 31 1 1 | 33 31 | 20809 | -0.106621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.182106
Printed all double excitations greater than 0.082690
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.4392 %
Double Excitation Contribution : 15.5608 %
||T1||/||T2|| : 2.3295
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 18 | | -0.900401 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 7 31 2 1 | 23 31 | 20799 | -0.083149 |
| 4 1 1 1 | 7 33 1 1 | 7 33 | 20971 | 0.147921 |
| 4 1 1 1 | 9 33 1 1 | 9 33 | 20973 | 0.225850 |
| 4 1 1 1 | 13 33 1 1 | 13 33 | 20977 | 0.179281 |
| 4 1 1 1 | 3 33 2 1 | 19 33 | 20983 | 0.093683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.183782
Printed all double excitations greater than 0.078894
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.5766 %
Double Excitation Contribution : 17.4234 %
||T1||/||T2|| : 2.1770
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 3 2 | 19 | | -0.903447 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 35 1 1 | 5 35 | 21157 | 0.108920 |
| 2 1 3 1 | 24 34 1 1 | 87 34 | 21145 | 0.162256 |
| 2 1 3 1 | 26 34 1 1 | 89 34 | 21147 | 0.256987 |
| 2 1 3 1 | 30 34 1 1 | 93 34 | 21151 | 0.207695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.181743
Printed all double excitations greater than 0.083483
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= 0.505289
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263261 7.163704
2 0.505348 13.751229
Converged root to diff. -0.000059 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -105.228859312118303
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.0062 %
Double Excitation Contribution : 16.9938 %
||T1||/||T2|| : 2.2101
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.897118 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 31 2 1 | 21 31 | 20797 | -0.166944 |
| 4 1 1 1 | 7 31 2 1 | 23 31 | 20799 | -0.258372 |
| 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | -0.205384 |
| 3 1 2 1 | 1 31 1 1 | 33 31 | 20809 | -0.106518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.182215
Printed all double excitations greater than 0.082447
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.5350 %
Double Excitation Contribution : 15.4650 %
||T1||/||T2|| : 2.3380
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 18 | | -0.900837 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 7 31 2 1 | 23 31 | 20799 | -0.082011 |
| 4 1 1 1 | 7 33 1 1 | 7 33 | 20971 | 0.147628 |
| 4 1 1 1 | 9 33 1 1 | 9 33 | 20973 | 0.225554 |
| 4 1 1 1 | 13 33 1 1 | 13 33 | 20977 | 0.179136 |
| 4 1 1 1 | 3 33 2 1 | 19 33 | 20983 | 0.093666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.183886
Printed all double excitations greater than 0.078651
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.263261
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263600 7.172924
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.263600
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263600 7.172911
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -105.470608053254182
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.5971 %
Double Excitation Contribution : 16.4029 %
||T1||/||T2|| : 2.2575
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.900346 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 31 2 1 | 21 31 | 20797 | -0.162953 |
| 4 1 1 1 | 7 31 2 1 | 23 31 | 20799 | -0.253075 |
| 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | -0.202088 |
| 3 1 2 1 | 1 31 1 1 | 33 31 | 20809 | -0.105877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.182863
Printed all double excitations greater than 0.081001
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 68718
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= 0.544154
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2634707123 7.1694027812
2 0.5062076620 13.7746111796
3 0.5391191304 14.6701777936
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.470736985158581
@@ 4 2 -105.228000035527188
@@ 4 3 -105.195088567037118
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0379 %
Double Excitation Contribution (+/-): 0.1322 % / 4.8298 %
||T1||/||T2|| : 4.3764
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.959971 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 31 2 1 | 21 31 | (-) 20797 | 0.089130 |
| 4 1 1 1 | 7 31 2 1 | 23 31 | (-) 20799 | 0.137913 |
| 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | 0.109961 |
| 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | 0.057101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.194975
Printed all double excitations greater than 0.044551
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7256 %
Double Excitation Contribution (+/-): 0.1264 % / 4.1480 %
||T1||/||T2|| : 4.7323
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 18 | | 0.959018 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 7 31 2 1 | 23 31 | (-) 20799 | -0.041652 |
| 4 1 1 1 | 7 33 1 1 | 7 33 | (-) 20971 | 0.079162 |
| 4 1 1 1 | 9 33 1 1 | 9 33 | (-) 20973 | 0.120391 |
| 4 1 1 1 | 13 33 1 1 | 13 33 | (-) 20977 | 0.094590 |
| 4 1 1 1 | 3 33 2 1 | 19 33 | (-) 20983 | 0.049594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.195679
Printed all double excitations greater than 0.041349
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8788 %
Double Excitation Contribution (+/-): 0.1255 % / 4.9957 %
||T1||/||T2|| : 4.3043
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 3 2 | 19 | | -0.968100 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 35 1 1 | 5 35 | (-) 21157 | -0.058014 |
| 2 1 3 1 | 24 34 1 1 | 87 34 | (-) 21145 | -0.087148 |
| 2 1 3 1 | 26 34 1 1 | 89 34 | (-) 21147 | -0.137764 |
| 2 1 3 1 | 30 34 1 1 | 93 34 | (-) 21151 | -0.110983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.194812
Printed all double excitations greater than 0.045260
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= 0.539119
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263450 7.168850
2 0.506196 13.774282
3 0.539125 14.670341
Converged root to diff. -0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -105.195082563005997
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0381 %
Double Excitation Contribution (+/-): 0.1322 % / 4.8297 %
||T1||/||T2|| : 4.3765
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.959973 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 31 2 1 | 21 31 | (-) 20797 | 0.089130 |
| 4 1 1 1 | 7 31 2 1 | 23 31 | (-) 20799 | 0.137910 |
| 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | 0.109960 |
| 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | 0.057101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.194975
Printed all double excitations greater than 0.044551
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7256 %
Double Excitation Contribution (+/-): 0.1264 % / 4.1480 %
||T1||/||T2|| : 4.7323
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 18 | | 0.959018 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 7 31 2 1 | 23 31 | (-) 20799 | -0.041646 |
| 4 1 1 1 | 7 33 1 1 | 7 33 | (-) 20971 | 0.079163 |
| 4 1 1 1 | 9 33 1 1 | 9 33 | (-) 20973 | 0.120393 |
| 4 1 1 1 | 13 33 1 1 | 13 33 | (-) 20977 | 0.094591 |
| 4 1 1 1 | 3 33 2 1 | 19 33 | (-) 20983 | 0.049594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.195679
Printed all double excitations greater than 0.041349
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8818 %
Double Excitation Contribution (+/-): 0.1254 % / 4.9928 %
||T1||/||T2|| : 4.3056
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 3 2 | 19 | | -0.968115 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 35 1 1 | 5 35 | (-) 21157 | -0.058013 |
| 2 1 3 1 | 24 34 1 1 | 87 34 | (-) 21145 | -0.087104 |
| 2 1 3 1 | 26 34 1 1 | 89 34 | (-) 21147 | -0.137718 |
| 2 1 3 1 | 30 34 1 1 | 93 34 | (-) 21151 | -0.110967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.194815
Printed all double excitations greater than 0.045247
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= 0.506196
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263512 7.170533
2 0.506260 13.776035
Converged root to diff. -0.000064 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -105.227947698790018
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0749 %
Double Excitation Contribution (+/-): 0.1310 % / 4.7941 %
||T1||/||T2|| : 4.3936
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.960155 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 31 2 1 | 21 31 | (-) 20797 | 0.088678 |
| 4 1 1 1 | 7 31 2 1 | 23 31 | (-) 20799 | 0.137308 |
| 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | 0.109611 |
| 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | 0.057033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.195013
Printed all double excitations greater than 0.044385
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7522 %
Double Excitation Contribution (+/-): 0.1257 % / 4.1221 %
||T1||/||T2|| : 4.7478
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 18 | | 0.959108 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 7 31 2 1 | 23 31 | (-) 20799 | -0.041301 |
| 4 1 1 1 | 7 33 1 1 | 7 33 | (-) 20971 | 0.078884 |
| 4 1 1 1 | 9 33 1 1 | 9 33 | (-) 20973 | 0.120022 |
| 4 1 1 1 | 13 33 1 1 | 13 33 | (-) 20977 | 0.094356 |
| 4 1 1 1 | 3 33 2 1 | 19 33 | (-) 20983 | 0.049542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.195706
Printed all double excitations greater than 0.041221
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.263512
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263823 7.178979
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.263823
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263824 7.179004
Converged root to diff. -0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -105.470384130965812
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2840 %
Double Excitation Contribution (+/-): 0.1249 % / 4.5911 %
||T1||/||T2|| : 4.4949
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.961211 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 31 2 1 | 21 31 | (-) 20797 | 0.086184 |
| 4 1 1 1 | 7 31 2 1 | 23 31 | (-) 20799 | 0.133918 |
| 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | 0.107473 |
| 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | 0.056519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.195227
Printed all double excitations greater than 0.043433
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -105.4220177660
Total MP2 energy: -105.7244751465
Total CC2 energy: -105.7278484879
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1596233 | 4.34357 | 35033.254 | 92.11 |
| ^1A1 | 2 | 0.1642631 | 4.46983 | 36051.592 | 90.32 |
| ^1A1 | 3 | 0.2069763 | 5.63211 | 45426.044 | 92.99 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0749139 | 2.03851 | 16441.709 | 99.46 |
| ^3A1 | 2 | 0.1599392 | 4.35217 | 35102.600 | 97.82 |
| ^3A1 | 3 | 0.1976580 | 5.37855 | 43380.917 | 97.07 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1622451 | 4.41491 | 35608.672 | 90.14 |
| ^1B1 | 2 | 0.2360884 | 6.42429 | 51815.413 | 89.75 |
| ^1B1 | 3 | 0.2657954 | 7.23266 | 58335.340 | 90.84 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1611431 | 4.38493 | 35366.813 | 97.67 |
| ^3B1 | 2 | 0.2327611 | 6.33375 | 51085.152 | 97.32 |
| ^3B1 | 3 | 0.2666669 | 7.25638 | 58526.628 | 97.65 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1622451 | 4.41491 | 35608.672 | 90.14 |
| ^1B2 | 2 | 0.2360884 | 6.42429 | 51815.413 | 89.75 |
| ^1B2 | 3 | 0.2657954 | 7.23266 | 58335.340 | 90.84 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1611431 | 4.38493 | 35366.813 | 97.67 |
| ^3B2 | 2 | 0.2327611 | 6.33375 | 51085.152 | 97.32 |
| ^3B2 | 3 | 0.2666669 | 7.25638 | 58526.628 | 97.65 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2636269 | 7.17365 | 57859.419 | 90.78 |
| ^1A2 | 2 | 0.5097407 | 13.87075 | 111875.157 | 92.27 |
| ^1A2 | 3 | 0.5426017 | 14.76494 | 119087.316 | 90.73 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2659316 | 7.23637 | 58365.246 | 97.56 |
| ^3A2 | 2 | 0.5109227 | 13.90291 | 112134.567 | 97.96 |
| ^3A2 | 3 | 0.5465319 | 14.87189 | 119949.878 | 97.74 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -105.5682252355
2 ^1A1 -105.5635853475
3 ^1A1 -105.5208721995
1 ^3A1 -105.6529345482
2 ^3A1 -105.5679092717
3 ^3A1 -105.5301904824
1 ^1B1 -105.5656034366
2 ^1B1 -105.4917600927
3 ^1B1 -105.4620531205
1 ^3B1 -105.5667054281
2 ^3B1 -105.4950874077
3 ^3B1 -105.4611815460
1 ^1B2 -105.5656034366
2 ^1B2 -105.4917600927
3 ^1B2 -105.4620531205
1 ^3B2 -105.5667054281
2 ^3B2 -105.4950874077
3 ^3B2 -105.4611815460
1 ^1A2 -105.4642215736
2 ^1A2 -105.2181077617
3 ^1A2 -105.1852467489
1 ^3A2 -105.4619168597
2 ^3A2 -105.2169258019
3 ^3A2 -105.1813166243
Total SCF energy: -105.4220177660
Total RSTAR energy: -105.7278484879
Total CCSD energy: -105.7230442595
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1591320 | 4.33020 | 34925.434 | 86.87 |
| ^1A1 | 2 | 0.1714276 | 4.66478 | 37624.000 | 88.54 |
| ^1A1 | 3 | 0.2139230 | 5.82114 | 46950.660 | 90.57 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0717444 | 1.95226 | 15746.070 | 99.48 |
| ^3A1 | 2 | 0.1628244 | 4.43068 | 35735.829 | 97.33 |
| ^3A1 | 3 | 0.2049080 | 5.57583 | 44972.107 | 96.71 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1674932 | 4.55772 | 36760.513 | 88.01 |
| ^1B1 | 2 | 0.2429812 | 6.61185 | 53328.201 | 87.88 |
| ^1B1 | 3 | 0.2710811 | 7.37649 | 59495.428 | 88.74 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1630633 | 4.43718 | 35788.267 | 97.05 |
| ^3B1 | 2 | 0.2391174 | 6.50671 | 52480.197 | 96.91 |
| ^3B1 | 3 | 0.2690406 | 7.32097 | 59047.579 | 97.00 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1674932 | 4.55772 | 36760.513 | 88.01 |
| ^1B2 | 2 | 0.2429812 | 6.61185 | 53328.201 | 87.88 |
| ^1B2 | 3 | 0.2710811 | 7.37649 | 59495.428 | 88.74 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1630633 | 4.43718 | 35788.267 | 97.05 |
| ^3B2 | 2 | 0.2391174 | 6.50671 | 52480.197 | 96.91 |
| ^3B2 | 3 | 0.2690406 | 7.32097 | 59047.579 | 97.00 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2684609 | 7.30519 | 58920.349 | 88.51 |
| ^1A2 | 2 | 0.5107148 | 13.89726 | 112088.940 | 89.47 |
| ^1A2 | 3 | 0.5446687 | 14.82119 | 119540.966 | 87.80 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2682115 | 7.29841 | 58865.630 | 96.87 |
| ^3A2 | 2 | 0.5107692 | 13.89874 | 112100.889 | 97.21 |
| ^3A2 | 3 | 0.5441536 | 14.80717 | 119427.902 | 96.68 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -105.5639122727
2 ^1A1 -105.5516167010
3 ^1A1 -105.5091213084
1 ^3A1 -105.6512998836
2 ^3A1 -105.5602198387
3 ^3A1 -105.5181362617
1 ^1B1 -105.5555510360
2 ^1B1 -105.4800630951
3 ^1B1 -105.4519631431
1 ^3B1 -105.5599809138
2 ^3B1 -105.4839268878
3 ^3B1 -105.4540036916
1 ^1B2 -105.5555510360
2 ^1B2 -105.4800630951
3 ^1B2 -105.4519631431
1 ^3B2 -105.5599809138
2 ^3B2 -105.4839268878
3 ^3B2 -105.4540036916
1 ^1A2 -105.4545833957
2 ^1A2 -105.2123294663
3 ^1A2 -105.1783755390
1 ^3A2 -105.4548327137
2 ^3A2 -105.2122750212
3 ^3A2 -105.1788906950
Total SCF energy: -105.4220177660
Total RSTAR energy: -105.7230442595
Total CC3 energy: -105.7342076975
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1485641 | 4.04263 | 32606.042 | 82.05 |
| ^1A1 | 2 | 0.1657950 | 4.51151 | 36387.803 | 83.61 |
| ^1A1 | 3 | 0.2083809 | 5.67033 | 45734.322 | 86.54 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0739757 | 2.01298 | 16235.800 | 99.37 |
| ^3A1 | 2 | 0.1594223 | 4.33810 | 34989.158 | 95.95 |
| ^3A1 | 3 | 0.2002824 | 5.44996 | 43956.913 | 95.06 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1622323 | 4.41457 | 35605.873 | 83.08 |
| ^1B1 | 2 | 0.2378562 | 6.47240 | 52203.397 | 82.77 |
| ^1B1 | 3 | 0.2659843 | 7.23780 | 58376.813 | 83.93 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1592063 | 4.33222 | 34941.752 | 95.55 |
| ^3B1 | 2 | 0.2349620 | 6.39364 | 51568.188 | 95.35 |
| ^3B1 | 3 | 0.2646511 | 7.20152 | 58084.205 | 95.48 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1622323 | 4.41457 | 35605.873 | 83.08 |
| ^1B2 | 2 | 0.2378562 | 6.47240 | 52203.397 | 82.77 |
| ^1B2 | 3 | 0.2659843 | 7.23780 | 58376.813 | 83.93 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1592063 | 4.33222 | 34941.752 | 95.55 |
| ^3B2 | 2 | 0.2349620 | 6.39364 | 51568.188 | 95.35 |
| ^3B2 | 3 | 0.2646511 | 7.20152 | 58084.205 | 95.48 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2635996 | 7.17291 | 57853.434 | 83.60 |
| ^1A2 | 2 | 0.5053484 | 13.75123 | 110911.150 | 84.53 |
| ^1A2 | 3 | 0.5390710 | 14.66887 | 118312.416 | 82.58 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2638236 | 7.17900 | 57902.579 | 95.28 |
| ^3A2 | 2 | 0.5062600 | 13.77604 | 111111.226 | 95.75 |
| ^3A2 | 3 | 0.5391251 | 14.67034 | 118324.289 | 94.88 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -105.5856436368
2 ^1A1 -105.5684126662
3 ^1A1 -105.5258267914
1 ^3A1 -105.6602319499
2 ^3A1 -105.5747853614
3 ^3A1 -105.5339252632
1 ^1B1 -105.5719754036
2 ^1B1 -105.4963515168
3 ^1B1 -105.4682233649
1 ^3B1 -105.5750013612
2 ^3B1 -105.4992457422
3 ^3B1 -105.4695565830
1 ^1B2 -105.5719754036
2 ^1B2 -105.4963515168
3 ^1B2 -105.4682233649
1 ^3B2 -105.5750013612
2 ^3B2 -105.4992457422
3 ^3B2 -105.4695565830
1 ^1A2 -105.4706080533
2 ^1A2 -105.2288593121
3 ^1A2 -105.1951366612
1 ^3A2 -105.4703841310
2 ^3A2 -105.2279476988
3 ^3A2 -105.1950825630
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 21670.222 5451.117
Date and time (Linux) : Wed Jan 22 22:33:29 2020
Host name : nazare087.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 6 hours 1 minute 18 seconds
Total wall time used in DALTON: 1 hour 30 minutes 54 seconds
Date and time (Linux) : Wed Jan 22 22:33:29 2020
Host name : nazare087.cluster
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