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BSE-PES/Data/diatomics/BF/QZ/bf_bf-31.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 09:55:58 2020
Host name : nazare070.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/BF/QZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=5.0 Atoms=1
B 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 3.100
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 5.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 5 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
Atomic type no. 2
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
9 : 0.00000000 0.00000000 1.13733596 Isotope 1
5 : 0.00000000 0.00000000 -1.96266404 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
B 11.009305
F 18.998403
Total mass: 30.007708 amu
Natural abundance: 80.100 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVQZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
B 1 5.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
F 1 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
----------------------------------------------------------------------
total: 2 14.0000 166 140
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
B : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.9626640362
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.1373359638
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 B z 3
2 F z 6
Symmetry B1 ( 2)
3 B x 1
4 F x 4
Symmetry B2 ( 3)
5 B y 2
6 F y 5
Interatomic separations (in Angstrom):
--------------------------------------
B F
------ ------
B : 0.000000
F : 1.640449 0.000000
Max interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr)
between atoms 2 and 1, "F " and "B ".
Min YX interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F B 1.640449
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 18.757279 0.000000 1.000000 0.000000
IC 18.757279 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 26943.09 MHz ( 0.898725 cm-1)
@ Nuclear repulsion energy : 14.516129032258 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 60 32 32 16
Symmetry A1 ( 1)
1 B s 1
2 B s 2
3 B s 3
4 B s 4
5 B s 5
6 B pz 8
7 B pz 11
8 B pz 14
9 B pz 17
10 B dxx 18
11 B dyy 21
12 B dzz 23
13 B dxx 24
14 B dyy 27
15 B dzz 29
16 B dxx 30
17 B dyy 33
18 B dzz 35
19 B fxxz 38
20 B fyyz 43
21 B fzzz 45
22 B fxxz 48
23 B fyyz 53
24 B fzzz 55
25 B g500 56
26 B g500 59
27 B g500 61
28 B g500 66
29 B g500 68
30 B g500 70
31 F s 71
32 F s 72
33 F s 73
34 F s 74
35 F s 75
36 F pz 78
37 F pz 81
38 F pz 84
39 F pz 87
40 F dxx 88
41 F dyy 91
42 F dzz 93
43 F dxx 94
44 F dyy 97
45 F dzz 99
46 F dxx 100
47 F dyy 103
48 F dzz 105
49 F fxxz 108
50 F fyyz 113
51 F fzzz 115
52 F fxxz 118
53 F fyyz 123
54 F fzzz 125
55 F g500 126
56 F g500 129
57 F g500 131
58 F g500 136
59 F g500 138
60 F g500 140
Symmetry B1 ( 2)
61 B px 6
62 B px 9
63 B px 12
64 B px 15
65 B dxz 20
66 B dxz 26
67 B dxz 32
68 B fxxx 36
69 B fxyy 39
70 B fxzz 41
71 B fxxx 46
72 B fxyy 49
73 B fxzz 51
74 B g500 58
75 B g500 63
76 B g500 65
77 F px 76
78 F px 79
79 F px 82
80 F px 85
81 F dxz 90
82 F dxz 96
83 F dxz 102
84 F fxxx 106
85 F fxyy 109
86 F fxzz 111
87 F fxxx 116
88 F fxyy 119
89 F fxzz 121
90 F g500 128
91 F g500 133
92 F g500 135
Symmetry B2 ( 3)
93 B py 7
94 B py 10
95 B py 13
96 B py 16
97 B dyz 22
98 B dyz 28
99 B dyz 34
100 B fxxy 37
101 B fyyy 42
102 B fyzz 44
103 B fxxy 47
104 B fyyy 52
105 B fyzz 54
106 B g500 60
107 B g500 67
108 B g500 69
109 F py 77
110 F py 80
111 F py 83
112 F py 86
113 F dyz 92
114 F dyz 98
115 F dyz 104
116 F fxxy 107
117 F fyyy 112
118 F fyzz 114
119 F fxxy 117
120 F fyyy 122
121 F fyzz 124
122 F g500 130
123 F g500 137
124 F g500 139
Symmetry A2 ( 4)
125 B dxy 19
126 B dxy 25
127 B dxy 31
128 B fxyz 40
129 B fxyz 50
130 B g500 57
131 B g500 62
132 B g500 64
133 F dxy 89
134 F dxy 95
135 F dxy 101
136 F fxyz 110
137 F fxyz 120
138 F g500 127
139 F g500 132
140 F g500 134
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z 0.42270349 1.07440504 3.58382946
Time used in DERHAM is 0.12 seconds
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% )
HERMIT - Megabytes written: 133.668
Time used in TWOINT is 4.28 seconds
Total CPU time used in HERMIT: 4.59 seconds
Total wall time used in HERMIT: 1.16 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-26.383408 -7.696827 -1.653813 -0.794890 -0.428162
-0.228001
Huckel EWMO eigenvalues for symmetry : 2
-0.746872 -0.293028
Huckel EWMO eigenvalues for symmetry : 3
-0.746872 -0.293028
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 09:55:59 2020
Host name : nazare070.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 140 | 60 32 32 16
@ Number of basis functions 140 | 60 32 32 16
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 1.12 seconds
WALL time used in FORMSUP is 0.54 seconds
@ 1 -123.980792900 1.65D+00 -1.24D+02 5 1 1 0
Virial theorem: -V/T = 1.989610
@ MULPOP B 0.65; F -0.65;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -124.071326709 6.96D-01 -9.05D-02 5 1 1 0
Virial theorem: -V/T = 2.012233
@ MULPOP B 0.42; F -0.42;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -124.089423052 1.82D-01 -1.81D-02 5 1 1 0
Virial theorem: -V/T = 2.001191
@ MULPOP B 0.47; F -0.47;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -124.091878496 5.19D-02 -2.46D-03 5 1 1 0
Virial theorem: -V/T = 2.003246
@ MULPOP B 0.45; F -0.45;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -124.092435891 2.16D-02 -5.57D-04 5 1 1 0
Virial theorem: -V/T = 2.003210
@ MULPOP B 0.45; F -0.45;
5 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 6 -124.092555151 4.63D-03 -1.19D-04 5 1 1 0
Virial theorem: -V/T = 2.003192
@ MULPOP B 0.45; F -0.45;
-----------------------------------------------------------------------------
@ 7 -124.092559632 6.54D-04 -4.48D-06 5 1 1 0
Virial theorem: -V/T = 2.003207
@ MULPOP B 0.45; F -0.45;
-----------------------------------------------------------------------------
@ 8 -124.092559708 8.09D-05 -7.58D-08 5 1 1 0
Virial theorem: -V/T = 2.003207
@ MULPOP B 0.45; F -0.45;
-----------------------------------------------------------------------------
@ 9 -124.092559708 8.14D-06 -8.06D-10 5 1 1 0
Virial theorem: -V/T = 2.003206
@ MULPOP B 0.45; F -0.45;
-----------------------------------------------------------------------------
@ 10 -124.092559708 1.88D-06 -7.45D-12 5 1 1 0
Virial theorem: -V/T = 2.003206
@ MULPOP B 0.45; F -0.45;
-----------------------------------------------------------------------------
@ 11 -124.092559708 4.86D-07 -5.12D-13 5 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -124.092559708335 4.86D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 14
Orbital occupations : 5 1 1 0
Sym Hartree-Fock orbital energies
1 A1 -26.27999169 -7.79213727 -1.53550138 -0.70422547 -0.45326285
0.11892438 0.12440635 0.29984201 0.36206659 0.41551852
0.48728410 0.63726781 0.71289328 1.05345254 1.06156399
1.12989726 1.16921005 1.23605743 1.53160249 1.76838257
1.78643081 2.13401670 2.30041154 2.37971461 2.48131592
2 B1 -0.62181535 0.03600484 0.20047154 0.42323762 0.64476077
0.73710919 1.08318537 1.19201895 1.35971963 1.50084647
2.19914038 2.34751012 2.42830748 3.35522023 3.72243059
3.88879221 4.00831546 4.05785660 4.59419030 4.90277908
5.34317636
3 B2 -0.62181535 0.03600484 0.20047154 0.42323762 0.64476077
0.73710919 1.08318537 1.19201895 1.35971963 1.50084647
2.19914038 2.34751012 2.42830748 3.35522023 3.72243059
3.88879221 4.00831546 4.05785660 4.59419030 4.90277908
5.34317636
4 A2 0.36206659 1.06156399 1.16921005 1.78643081 2.37971461
3.35291530 3.38561482 3.92574797 4.86720844 5.00539600
5.46931550 11.99940643 12.03075524 15.02320961 15.37824616
31.45253698
E(LUMO) : 0.03600484 au (symmetry 3)
- E(HOMO) : -0.45326285 au (symmetry 1)
------------------------------------------
gap : 0.48926769 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 2.412 0.862
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -124.092559708335
@ Nuclear repulsion: 14.516129032258
@ Electronic energy: -138.608688740593
@ Final gradient norm: 0.000000485872
Date and time (Linux) : Wed Jan 22 09:56:00 2020
Host name : nazare070.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 22Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :s -0.0000 0.9984 -0.0049 0.0023 -0.0046 0.1570 -0.0151
2 B :s -0.0000 -0.0092 0.0939 -0.5493 -0.8344 1.0109 -0.2908
3 B :s -0.0000 -0.0096 -0.0026 -0.0674 0.0318 4.7024 -0.3839
4 B :s 0.0000 0.0193 -0.0169 0.1380 -0.0842 -5.3160 0.7516
5 B :s 0.0001 0.0026 -0.0121 0.1519 -0.0801 -8.4250 0.0892
6 B :pz 0.0001 0.0327 0.0869 -0.2108 0.4649 -0.1846 -0.3607
7 B :pz -0.0001 -0.0184 -0.0004 -0.0177 -0.0134 0.0213 -0.6061
8 B :pz 0.0002 -0.0207 -0.0369 0.1166 -0.0257 0.0569 2.9494
9 B :pz -0.0000 -0.0081 -0.0168 0.0640 -0.0766 0.1094 -1.4961
10 B :dxx -0.0000 0.0011 -0.0009 0.0038 -0.0031 -0.2004 0.0137
11 B :dyy -0.0000 0.0011 -0.0009 0.0038 -0.0031 -0.2004 0.0137
12 B :dzz 0.0000 0.0012 0.0040 -0.0023 0.0026 -0.2046 0.0272
13 B :dxx 0.0000 -0.0033 -0.0038 -0.0102 0.0072 1.5875 -0.1303
14 B :dyy 0.0000 -0.0033 -0.0038 -0.0102 0.0072 1.5875 -0.1303
15 B :dzz -0.0002 -0.0046 0.0007 -0.0379 0.0310 1.6124 -0.1629
16 B :dxx -0.0000 -0.0005 -0.0034 -0.0116 0.0086 1.6056 -0.0991
17 B :dyy -0.0000 -0.0005 -0.0034 -0.0116 0.0086 1.6056 -0.0991
18 B :dzz 0.0000 -0.0007 0.0014 -0.0052 0.0184 1.7481 0.0521
19 B :fxxz -0.0000 0.0009 -0.0002 0.0001 -0.0002 0.0018 -0.0143
20 B :fyyz -0.0000 0.0009 -0.0002 0.0001 -0.0002 0.0018 -0.0143
21 B :fzzz -0.0000 0.0009 0.0016 -0.0022 0.0010 0.0001 -0.0144
22 B :fxxz -0.0000 0.0009 0.0007 -0.0055 -0.0022 0.0010 -0.2934
23 B :fyyz -0.0000 0.0009 0.0007 -0.0055 -0.0022 0.0010 -0.2934
24 B :fzzz -0.0001 0.0006 0.0027 -0.0080 -0.0012 0.0261 -0.2760
25 B :g500 -0.0000 0.0002 0.0001 0.0005 -0.0005 -0.0656 0.0048
26 B :g500 -0.0000 0.0004 0.0001 0.0009 -0.0010 -0.1312 0.0097
27 B :g500 0.0000 0.0005 0.0003 0.0017 -0.0011 -0.1332 0.0138
28 B :g500 -0.0000 0.0002 0.0001 0.0005 -0.0005 -0.0656 0.0048
29 B :g500 0.0000 0.0005 0.0003 0.0017 -0.0011 -0.1332 0.0138
30 B :g500 0.0000 0.0003 0.0007 0.0010 -0.0006 -0.0659 0.0094
31 F :s 1.0017 0.0001 -0.0079 0.0002 0.0002 0.0017 0.0106
32 F :s 0.0066 0.0007 0.9361 0.1654 0.0494 0.0668 0.2145
33 F :s -0.0001 -0.0001 0.0066 0.0093 -0.0028 -0.0122 -0.0820
34 F :s -0.0023 -0.0002 -0.0063 -0.0031 0.0044 0.0863 0.0318
35 F :s -0.0029 0.0018 -0.0058 0.0356 0.0247 -0.2720 0.3759
36 F :pz -0.0041 -0.0010 -0.0385 0.7702 -0.3932 0.0465 -0.1747
37 F :pz 0.0022 0.0013 0.0043 -0.0056 0.0027 0.0320 0.0512
38 F :pz 0.0020 -0.0034 -0.0211 -0.0132 0.0041 -0.1603 -0.2361
39 F :pz 0.0010 -0.0003 0.0050 0.0113 -0.0349 0.2601 0.1701
46 F :dxx 0.0002 -0.0002 0.0043 0.0053 -0.0027 0.0097 -0.0578
47 F :dyy 0.0002 -0.0002 0.0043 0.0053 -0.0027 0.0097 -0.0578
48 F :dzz 0.0003 0.0006 0.0093 -0.0097 0.0032 -0.0096 -0.0566
52 F :fxxz -0.0001 0.0004 0.0018 0.0011 -0.0008 0.0177 0.0214
53 F :fyyz -0.0001 0.0004 0.0018 0.0011 -0.0008 0.0177 0.0214
54 F :fzzz -0.0001 0.0003 0.0008 0.0037 -0.0018 0.0176 0.0239
Orbital 8 9 10 11 12 13 14
1 B :s -0.0299 -0.0000 -0.1470 0.3033 -0.0216 -0.0189 -0.2536
2 B :s -0.4064 -0.0000 -0.2796 0.8514 -0.0686 -0.2766 -1.4553
3 B :s -0.9053 -0.0000 -5.7061 9.7621 -0.3202 -1.3567 -8.9173
4 B :s 0.6604 0.0000 10.7694 -14.1602 0.4967 4.6596 19.6738
5 B :s 2.0523 0.0000 3.8937 -10.0415 0.5119 -1.8602 2.4908
6 B :pz -0.7298 0.0000 0.3514 0.2725 -1.0707 -0.7896 -0.1549
7 B :pz 0.9378 0.0000 -0.5488 -0.3893 -2.7472 -1.1713 -1.3077
8 B :pz -4.5645 -0.0000 3.6391 2.5443 11.7894 6.4560 8.5639
9 B :pz 1.7259 0.0000 -0.2447 -0.0037 -0.7837 -1.1193 0.1032
10 B :dxx 0.0198 -0.1302 0.2016 -0.4332 -0.0220 0.1222 0.3766
11 B :dyy 0.0198 0.1302 0.2016 -0.4332 -0.0220 0.1222 0.3766
12 B :dzz 0.0620 0.0000 0.2671 -0.3927 0.1510 -0.1565 0.2765
13 B :dxx -0.2246 0.7441 -1.7324 3.3862 0.1503 -0.9098 -3.0607
14 B :dyy -0.2246 -0.7441 -1.7324 3.3862 0.1503 -0.9098 -3.0607
15 B :dzz -0.4018 -0.0000 -2.0921 3.1557 -0.9580 0.7766 -2.5231
16 B :dxx -0.4870 -0.6616 -1.6315 2.6607 -0.2604 0.3626 -1.2494
17 B :dyy -0.4870 0.6616 -1.6315 2.6607 -0.2604 0.3626 -1.2494
18 B :dzz -0.1866 -0.0000 0.0085 3.7929 0.6266 0.0224 0.6063
19 B :fxxz 0.0207 0.0001 0.0008 0.0010 -0.0541 -0.0176 -0.0097
20 B :fyyz 0.0207 -0.0001 0.0008 0.0010 -0.0541 -0.0176 -0.0097
21 B :fzzz 0.0246 -0.0000 -0.0106 -0.0095 -0.0582 -0.0240 -0.0242
22 B :fxxz 0.4240 -0.0042 -0.2896 -0.1934 -1.2173 -0.5721 -0.5515
23 B :fyyz 0.4240 0.0042 -0.2896 -0.1934 -1.2173 -0.5721 -0.5515
24 B :fzzz 0.4534 -0.0000 -0.0982 -0.0720 -1.2776 -0.3803 -0.3335
25 B :g500 0.0052 -0.0624 0.0626 -0.1437 -0.0157 0.0538 0.1259
26 B :g500 0.0105 -0.0000 0.1252 -0.2875 -0.0314 0.1075 0.2518
27 B :g500 0.0264 -0.0621 0.1564 -0.2666 0.0579 -0.0261 0.2174
28 B :g500 0.0052 0.0624 0.0626 -0.1437 -0.0157 0.0538 0.1259
29 B :g500 0.0264 0.0621 0.1564 -0.2666 0.0579 -0.0261 0.2174
30 B :g500 0.0240 0.0000 0.1087 -0.1154 0.0636 -0.0640 0.1024
31 F :s -0.0102 0.0000 -0.0101 -0.0161 -0.0183 0.0422 -0.1268
32 F :s 0.0850 0.0000 -0.2425 -0.1975 -0.0803 0.0544 -0.1441
33 F :s 0.0987 -0.0000 0.1303 0.1804 0.2457 -0.4305 1.6404
34 F :s 0.0070 -0.0000 0.5900 0.5518 0.2491 0.3273 2.2989
35 F :s -0.3447 0.0000 -4.0671 -3.7425 -2.3461 -0.2038 -15.6539
36 F :pz -0.4116 0.0000 0.0767 0.0022 0.0291 -0.4275 -0.0437
37 F :pz -0.1042 0.0000 0.0184 0.0562 -0.0184 0.4190 0.1101
38 F :pz 0.4369 -0.0000 -0.2731 -0.3352 0.1721 -2.0469 -0.5629
39 F :pz -0.4013 -0.0000 1.7426 1.1901 -0.3196 2.5795 3.7251
40 F :dxx 0.0042 -0.0005 0.0017 0.0046 0.0090 -0.0165 0.0473
41 F :dyy 0.0042 0.0005 0.0017 0.0046 0.0090 -0.0165 0.0473
42 F :dzz 0.0038 -0.0000 0.0051 0.0065 0.0018 -0.0129 0.0524
43 F :dxx 0.0086 -0.0011 0.0108 0.0170 0.0157 -0.0258 0.1213
44 F :dyy 0.0086 0.0011 0.0108 0.0170 0.0157 -0.0258 0.1213
45 F :dzz 0.0026 0.0000 0.0100 0.0048 0.0253 -0.0393 0.1181
46 F :dxx 0.0747 -0.0029 0.2291 0.2547 0.1949 -0.1910 1.5908
47 F :dyy 0.0747 0.0029 0.2291 0.2547 0.1949 -0.1910 1.5908
48 F :dzz 0.0465 0.0000 0.0938 0.1467 0.2671 -0.3739 1.4126
49 F :fxxz -0.0015 -0.0000 0.0051 0.0039 -0.0034 0.0123 0.0031
50 F :fyyz -0.0015 0.0000 0.0051 0.0039 -0.0034 0.0123 0.0031
51 F :fzzz -0.0014 0.0000 0.0030 0.0023 -0.0040 0.0111 0.0014
52 F :fxxz -0.0438 0.0012 0.0246 0.0326 -0.0353 0.2125 0.0427
53 F :fyyz -0.0438 -0.0012 0.0246 0.0326 -0.0353 0.2125 0.0427
54 F :fzzz -0.0446 0.0000 0.0402 0.0408 -0.0237 0.2200 0.0611
55 F :g500 0.0010 -0.0002 0.0002 0.0011 0.0039 -0.0066 0.0157
56 F :g500 0.0021 0.0000 0.0003 0.0022 0.0079 -0.0132 0.0315
57 F :g500 0.0028 -0.0003 0.0043 0.0048 0.0039 -0.0087 0.0364
58 F :g500 0.0010 0.0002 0.0002 0.0011 0.0039 -0.0066 0.0157
59 F :g500 0.0028 0.0003 0.0043 0.0048 0.0039 -0.0087 0.0364
60 F :g500 0.0017 -0.0000 0.0029 0.0037 -0.0011 -0.0019 0.0199
Orbital 15
10 B :dxx -0.3505
11 B :dyy 0.3505
13 B :dxx 2.4507
14 B :dyy -2.4507
16 B :dxx -0.5824
17 B :dyy 0.5824
22 B :fxxz 0.0617
23 B :fyyz -0.0617
25 B :g500 -0.1854
27 B :g500 -0.1861
28 B :g500 0.1854
29 B :g500 0.1861
46 F :dxx 0.0273
47 F :dyy -0.0273
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :px -0.1230 -0.7165 -0.5712 -0.1411 1.3724 0.0129 -0.0686
2 B :px -0.0034 -0.1403 0.9193 -0.0543 2.5056 -0.1022 0.0042
3 B :px 0.0407 0.7488 -4.4873 0.2748 -11.0758 0.5634 0.0218
4 B :px 0.0061 -0.5993 1.9220 -0.1252 1.1148 0.3949 -0.0950
5 B :dxz -0.0049 0.0103 0.0016 -0.2902 -0.0269 -0.0469 -0.6778
6 B :dxz -0.0141 -0.0593 -0.0265 1.6748 0.1971 0.3829 4.7691
7 B :dxz -0.0203 0.0387 0.0290 -1.5383 -0.2081 0.7205 -1.3303
8 B :fxxx -0.0002 -0.0054 0.0230 -0.0023 0.0559 0.0010 -0.0002
9 B :fxyy -0.0002 -0.0054 0.0230 -0.0023 0.0559 0.0010 -0.0002
10 B :fxzz -0.0028 -0.0038 0.0231 -0.0013 0.0532 -0.0118 -0.0040
11 B :fxxx -0.0023 -0.0778 0.4362 -0.0322 1.1532 -0.0492 -0.0249
12 B :fxyy -0.0023 -0.0778 0.4362 -0.0322 1.1532 -0.0492 -0.0249
13 B :fxzz -0.0106 -0.0733 0.4419 -0.0345 1.1663 0.0366 0.0548
14 B :g500 0.0001 0.0050 0.0016 -0.1394 -0.0151 -0.0296 -0.3573
15 B :g500 0.0001 0.0050 0.0016 -0.1394 -0.0151 -0.0296 -0.3573
16 B :g500 -0.0014 0.0054 0.0017 -0.1386 -0.0140 -0.0301 -0.3594
17 F :px -0.9397 0.2187 0.0408 0.2460 0.0254 0.4080 -0.2808
18 F :px 0.0083 0.0282 -0.0246 -0.0178 0.0315 -0.8532 0.1870
19 F :px -0.0007 -0.1371 0.1165 0.1138 -0.1345 3.9285 -0.8243
20 F :px -0.0334 0.1196 -0.0337 0.2829 0.2335 -2.4784 0.6847
22 F :dxz 0.0027 0.0012 0.0026 0.0025 0.0008 -0.0036 -0.0120
23 F :dxz 0.0139 0.0036 0.0129 0.0067 0.0031 0.0124 -0.0560
24 F :fxxx -0.0006 0.0009 -0.0007 -0.0013 0.0002 -0.0182 0.0017
25 F :fxyy -0.0006 0.0009 -0.0007 -0.0013 0.0002 -0.0182 0.0017
26 F :fxzz -0.0007 0.0007 -0.0005 -0.0007 0.0009 -0.0168 0.0038
27 F :fxxx -0.0002 0.0147 -0.0120 -0.0129 0.0132 -0.4027 0.0783
28 F :fxyy -0.0002 0.0147 -0.0120 -0.0129 0.0132 -0.4027 0.0783
29 F :fxzz -0.0025 0.0146 -0.0141 -0.0162 0.0122 -0.4073 0.0712
Orbital 8 9 10 11
1 B :px 0.0000 0.0906 1.1340 -0.0141
2 B :px -0.0000 0.1675 -2.1102 0.0863
3 B :px -0.0000 -0.7379 10.0216 -0.1460
4 B :px -0.0000 -0.0917 -1.2502 0.2122
5 B :dxz -0.0000 -0.1434 0.0131 -0.4517
6 B :dxz 0.0000 1.0223 -0.0222 2.3882
7 B :dxz 0.0000 -0.6958 0.0889 0.3084
8 B :fxxx 0.0259 -0.0164 -0.0725 0.0128
9 B :fxyy -0.0777 -0.0164 -0.0725 0.0128
10 B :fxzz 0.0000 0.0823 -0.0805 -0.0598
11 B :fxxx -0.2174 0.2446 -1.4834 -0.0079
12 B :fxyy 0.6521 0.2446 -1.4834 -0.0079
13 B :fxzz 0.0000 -0.7301 -1.4167 0.5670
14 B :g500 -0.0010 -0.0734 0.0014 -0.2001
15 B :g500 0.0030 -0.0734 0.0014 -0.2001
16 B :g500 -0.0000 -0.0858 0.0008 -0.2254
17 F :px 0.0000 0.1187 0.0486 -0.5057
18 F :px -0.0000 -0.1064 -0.0334 -1.2644
19 F :px -0.0000 0.4350 0.1500 5.4805
20 F :px -0.0000 0.6211 -0.1901 -1.5857
21 F :dxz 0.0000 0.0109 0.0023 0.0008
22 F :dxz -0.0000 0.0059 0.0053 0.1243
23 F :dxz -0.0000 0.0179 0.0321 1.2160
24 F :fxxx 0.0001 0.0002 -0.0001 -0.0252
25 F :fxyy -0.0002 0.0002 -0.0001 -0.0252
26 F :fxzz 0.0000 -0.0068 -0.0013 -0.0243
27 F :fxxx -0.0010 -0.0515 -0.0144 -0.5923
28 F :fxyy 0.0029 -0.0515 -0.0144 -0.5923
29 F :fxzz -0.0000 -0.0138 -0.0093 -0.6008
30 F :g500 0.0000 0.0030 -0.0002 -0.0235
31 F :g500 -0.0000 0.0030 -0.0002 -0.0235
32 F :g500 0.0000 0.0015 -0.0001 -0.0231
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :py -0.1230 -0.7165 -0.5712 -0.1411 1.3724 0.0129 -0.0686
2 B :py -0.0034 -0.1403 0.9193 -0.0543 2.5056 -0.1022 0.0042
3 B :py 0.0407 0.7488 -4.4873 0.2748 -11.0758 0.5634 0.0218
4 B :py 0.0061 -0.5993 1.9220 -0.1252 1.1148 0.3949 -0.0950
5 B :dyz -0.0049 0.0103 0.0016 -0.2902 -0.0269 -0.0469 -0.6778
6 B :dyz -0.0141 -0.0593 -0.0265 1.6748 0.1971 0.3829 4.7691
7 B :dyz -0.0203 0.0387 0.0290 -1.5383 -0.2081 0.7205 -1.3303
8 B :fxxy -0.0002 -0.0054 0.0230 -0.0023 0.0559 0.0010 -0.0002
9 B :fyyy -0.0002 -0.0054 0.0230 -0.0023 0.0559 0.0010 -0.0002
10 B :fyzz -0.0028 -0.0038 0.0231 -0.0013 0.0532 -0.0118 -0.0040
11 B :fxxy -0.0023 -0.0778 0.4362 -0.0322 1.1532 -0.0492 -0.0249
12 B :fyyy -0.0023 -0.0778 0.4362 -0.0322 1.1532 -0.0492 -0.0249
13 B :fyzz -0.0106 -0.0733 0.4419 -0.0345 1.1663 0.0366 0.0548
14 B :g500 0.0001 0.0050 0.0016 -0.1394 -0.0151 -0.0296 -0.3573
15 B :g500 0.0001 0.0050 0.0016 -0.1394 -0.0151 -0.0296 -0.3573
16 B :g500 -0.0014 0.0054 0.0017 -0.1386 -0.0140 -0.0301 -0.3594
17 F :py -0.9397 0.2187 0.0408 0.2460 0.0254 0.4080 -0.2808
18 F :py 0.0083 0.0282 -0.0246 -0.0178 0.0315 -0.8532 0.1870
19 F :py -0.0007 -0.1371 0.1165 0.1138 -0.1345 3.9285 -0.8243
20 F :py -0.0334 0.1196 -0.0337 0.2829 0.2335 -2.4784 0.6847
22 F :dyz 0.0027 0.0012 0.0026 0.0025 0.0008 -0.0036 -0.0120
23 F :dyz 0.0139 0.0036 0.0129 0.0067 0.0031 0.0124 -0.0560
24 F :fxxy -0.0006 0.0009 -0.0007 -0.0013 0.0002 -0.0182 0.0017
25 F :fyyy -0.0006 0.0009 -0.0007 -0.0013 0.0002 -0.0182 0.0017
26 F :fyzz -0.0007 0.0007 -0.0005 -0.0007 0.0009 -0.0168 0.0038
27 F :fxxy -0.0002 0.0147 -0.0120 -0.0129 0.0132 -0.4027 0.0783
28 F :fyyy -0.0002 0.0147 -0.0120 -0.0129 0.0132 -0.4027 0.0783
29 F :fyzz -0.0025 0.0146 -0.0141 -0.0162 0.0122 -0.4073 0.0712
Orbital 8 9 10 11
1 B :py 0.0000 0.0906 1.1340 -0.0141
2 B :py -0.0000 0.1675 -2.1102 0.0863
3 B :py -0.0000 -0.7379 10.0216 -0.1460
4 B :py -0.0000 -0.0917 -1.2502 0.2122
5 B :dyz -0.0000 -0.1434 0.0131 -0.4517
6 B :dyz 0.0000 1.0223 -0.0222 2.3882
7 B :dyz 0.0000 -0.6958 0.0889 0.3084
8 B :fxxy -0.0777 -0.0164 -0.0725 0.0128
9 B :fyyy 0.0259 -0.0164 -0.0725 0.0128
10 B :fyzz 0.0000 0.0823 -0.0805 -0.0598
11 B :fxxy 0.6521 0.2446 -1.4834 -0.0079
12 B :fyyy -0.2174 0.2446 -1.4834 -0.0079
13 B :fyzz 0.0000 -0.7301 -1.4167 0.5670
14 B :g500 0.0030 -0.0734 0.0014 -0.2001
15 B :g500 -0.0010 -0.0734 0.0014 -0.2001
16 B :g500 -0.0000 -0.0858 0.0008 -0.2254
17 F :py -0.0000 0.1187 0.0486 -0.5057
18 F :py -0.0000 -0.1064 -0.0334 -1.2644
19 F :py -0.0000 0.4350 0.1500 5.4805
20 F :py -0.0000 0.6211 -0.1901 -1.5857
21 F :dyz 0.0000 0.0109 0.0023 0.0008
22 F :dyz -0.0000 0.0059 0.0053 0.1243
23 F :dyz -0.0000 0.0179 0.0321 1.2160
24 F :fxxy -0.0002 0.0002 -0.0001 -0.0252
25 F :fyyy 0.0001 0.0002 -0.0001 -0.0252
26 F :fyzz 0.0000 -0.0068 -0.0013 -0.0243
27 F :fxxy 0.0029 -0.0515 -0.0144 -0.5923
28 F :fyyy -0.0010 -0.0515 -0.0144 -0.5923
29 F :fyzz -0.0000 -0.0138 -0.0093 -0.6008
30 F :g500 -0.0000 0.0030 -0.0002 -0.0235
31 F :g500 0.0000 0.0030 -0.0002 -0.0235
32 F :g500 0.0000 0.0015 -0.0001 -0.0231
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :dxy 0.2604 0.7010 -0.0985 -0.0056 -1.6134 0.0000 0.0050
2 B :dxy -1.4882 -4.9014 0.6996 -0.0406 7.0243 -0.0000 0.0096
3 B :dxy 1.3233 1.1647 -0.1211 -0.1332 -0.8535 0.0000 -0.0316
4 B :fxyz -0.0002 0.0105 0.1163 0.0467 -0.0160 0.0000 -0.1500
5 B :fxyz 0.0083 -0.1234 -0.9711 -0.5207 0.0279 0.0000 0.0372
6 B :g500 0.1248 0.3708 -0.0522 -0.0071 -0.7294 -0.2887 0.1013
7 B :g500 0.1248 0.3708 -0.0522 -0.0071 -0.7294 0.2887 0.1013
8 B :g500 0.1243 0.3723 -0.0602 0.0391 -0.7333 -0.0000 -0.6084
10 F :dxy 0.0023 -0.0050 -0.0154 0.0991 -0.0036 -0.0000 0.0256
11 F :dxy 0.0059 -0.0546 -0.2171 1.0705 -0.0551 -0.0000 0.2277
12 F :fxyz 0.0001 0.0010 0.0031 -0.0001 -0.0011 -0.0000 -0.0264
13 F :fxyz -0.0024 -0.0011 -0.0085 0.0019 0.0061 -0.0000 0.2485
14 F :g500 0.0003 0.0010 0.0036 -0.0231 0.0014 -0.0003 -0.0027
15 F :g500 0.0003 0.0010 0.0036 -0.0231 0.0014 0.0003 -0.0027
16 F :g500 0.0005 0.0012 0.0046 -0.0225 0.0002 -0.0000 -0.0084
Orbital 8 9 10
1 B :dxy 0.0033 -0.0317 0.3500
2 B :dxy -0.0615 1.4179 5.3631
3 B :dxy 0.0199 -0.1465 -0.4908
4 B :fxyz -1.1923 0.0440 -0.0195
5 B :fxyz 0.5977 0.1321 -0.0103
6 B :g500 -0.0081 -0.2024 -0.6756
7 B :g500 -0.0081 -0.2024 -0.6756
8 B :g500 0.1084 0.1004 -0.7207
9 F :dxy -0.0014 -0.0471 0.0110
10 F :dxy -0.0271 -0.0270 0.0047
11 F :dxy -0.1061 0.0322 -0.0286
12 F :fxyz -0.0038 -0.0830 0.0138
13 F :fxyz 0.0216 0.9970 -0.1698
14 F :g500 0.0003 -0.0317 0.0076
15 F :g500 0.0003 -0.0317 0.0076
16 F :g500 -0.0052 -0.0283 0.0035
Total CPU time used in SIRIUS : 2.51 seconds
Total wall time used in SIRIUS : 0.89 seconds
Date and time (Linux) : Wed Jan 22 09:56:00 2020
Host name : nazare070.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 337
Number of t2 amplitudes : 118408
Total number of amplitudes in ccsd : 118745
Iter. 1: Coupled cluster MP2 energy : -124.5241254059748996
Iter. 1: Coupled cluster CC2 energy : -124.5236161579524179
Iter. 2: Coupled cluster CC2 energy : -124.5302968544346527
Iter. 3: Coupled cluster CC2 energy : -124.5337122266442407
Iter. 4: Coupled cluster CC2 energy : -124.5342437579822956
Iter. 5: Coupled cluster CC2 energy : -124.5343396439707817
Iter. 6: Coupled cluster CC2 energy : -124.5344132179353096
Iter. 7: Coupled cluster CC2 energy : -124.5344313986399953
Iter. 8: Coupled cluster CC2 energy : -124.5344263249728129
Iter. 9: Coupled cluster CC2 energy : -124.5344257614563901
Iter. 10: Coupled cluster CC2 energy : -124.5344253385350015
Iter. 11: Coupled cluster CC2 energy : -124.5344251425550794
Iter. 12: Coupled cluster CC2 energy : -124.5344249390523288
Iter. 13: Coupled cluster CC2 energy : -124.5344248483907990
Iter. 14: Coupled cluster CC2 energy : -124.5344247909727784
Iter. 15: Coupled cluster CC2 energy : -124.5344247711766030
Iter. 16: Coupled cluster CC2 energy : -124.5344247681081384
CC2 energy converged to within 0.10D-07 is -124.534424768108
Final 2-norm of the CC vector function: 6.59398107D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0925597083
Total MP2 energy: -124.5241254060
Total CC2 energy: -124.5344247681
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 118745
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.221
Start vector guessed from diagonal
... selected element no.222
Start vector guessed from diagonal
... selected element no.276
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2635888361 7.1726170935
2 0.2686725346 7.3109515661
3 0.3480555945 9.4710745084
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.270835931974304
@@ 1 2 -124.265752233491398
@@ 1 3 -124.186369173606664
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1823 %
Double Excitation Contribution : 8.8177 %
||T1||/||T2|| : 3.2157
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.640277 |
| 2 2 | 2 1 | 277 | | 0.202666 |
| 3 3 | 1 1 | 307 | | -0.640251 |
| 3 3 | 2 1 | 308 | | -0.202654 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 4 | 276 168 | 38118 | -0.061569 |
| 3 1 3 1 | 1 3 1 4 | 307 168 | 47139 | 0.061566 |
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.093561 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.093558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.190979
Printed all double excitations greater than 0.059389
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1963 %
Double Excitation Contribution : 10.8037 %
||T1||/||T2|| : 2.8733
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.609429 |
| 2 2 | 2 1 | 277 | | 0.193810 |
| 3 3 | 1 1 | 307 | | 0.609409 |
| 3 3 | 2 1 | 308 | | 0.193799 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.090651 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.152769 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.090648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9261
Printed all single excitations greater than 0.188888
Printed all double excitations greater than 0.065738
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2840 %
Double Excitation Contribution : 4.7160 %
||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 | |
+=============================================================================+
| 1 1 | 2 5 | 222 | | 0.888605 |
| 1 1 | 3 5 | 223 | | 0.248037 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.058175 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | 0.046451 |
| 2 1 2 1 | 1 2 1 4 | 276 167 | 38117 | 0.051047 |
| 3 1 3 1 | 1 2 1 4 | 307 167 | 47138 | 0.051046 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | 0.047883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9296
Printed all single excitations greater than 0.195227
Printed all double excitations greater than 0.043433
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 237153
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.221
Start vector guessed from diagonal
... selected element no.222
Start vector guessed from diagonal
... selected element no.276
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2543222603 6.9204607369
2 0.2607995994 7.0967181018
3 0.2669785369 7.2648555436
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.280102507854835
@@ 1 2 -124.273625168681974
@@ 1 3 -124.267446231202015
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9205 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7934 %
Double Excitation Contribution (+/-): 1.6194 % / 1.5872 %
||T1||/||T2|| : 5.4941
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.655009 |
| 2 2 | 2 1 | 277 | | 0.203596 |
| 3 3 | 1 1 | 307 | | 0.655046 |
| 3 3 | 2 1 | 308 | | 0.203611 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.071745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.196767
Printed all double excitations greater than 0.035814
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0967 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5440 %
Double Excitation Contribution (+/-): 1.0383 % / 2.4177 %
||T1||/||T2|| : 5.2853
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.658506 |
| 2 2 | 2 1 | 277 | | 0.205110 |
| 3 3 | 1 1 | 307 | | -0.658487 |
| 3 3 | 2 1 | 308 | | -0.205113 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | -0.080427 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.196514
Printed all double excitations greater than 0.037181
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1830 %
Double Excitation Contribution (+/-): 0.2599 % / 0.5571 %
||T1||/||T2|| : 11.0183
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.230730 |
| 1 1 | 2 5 | 222 | | 0.762472 |
| 1 1 | 3 5 | 223 | | 0.560465 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 9 4 3 | 167 119 | (-) 13980 | 0.003706 |
| 1 1 1 1 | 2 1 4 4 | 167 166 | (-) 14027 | 0.005488 |
| 1 1 1 1 | 3 1 4 4 | 168 166 | (-) 14194 | 0.006480 |
| 1 1 1 1 | 3 1 5 4 | 223 166 | (-) 24919 | -0.004240 |
| 1 1 1 1 | 3 2 4 4 | 168 167 | (-) 14195 | 0.010124 |
| 1 1 1 1 | 8 2 4 4 | 173 167 | (-) 15045 | 0.009128 |
| 1 1 1 1 | 1 2 5 4 | 221 167 | (-) 24477 | -0.004501 |
| 1 1 1 1 | 2 2 5 4 | 222 167 | (-) 24698 | -0.009719 |
| 1 1 1 1 | 3 2 5 4 | 223 167 | (+) 24920 | -0.010737 |
| 1 1 1 1 | 3 2 5 4 | 223 167 | (-) 24920 | -0.013016 |
| 1 1 1 1 | 5 2 5 4 | 225 167 | (+) 25367 | 0.003964 |
| 1 1 1 1 | 6 2 5 4 | 226 167 | (-) 25592 | 0.003637 |
| 1 1 1 1 | 8 2 5 4 | 228 167 | (+) 26045 | -0.005440 |
| 1 1 1 1 | 8 2 5 4 | 228 167 | (-) 26045 | -0.005058 |
| 1 1 1 1 | 15 2 5 4 | 235 167 | (-) 27662 | -0.004234 |
| 1 1 1 1 | 8 3 4 4 | 173 168 | (-) 15046 | 0.004936 |
| 1 1 1 1 | 2 3 5 4 | 222 168 | (-) 24699 | -0.004059 |
| 1 1 1 1 | 3 3 5 4 | 223 168 | (-) 24921 | -0.006237 |
| 1 1 1 1 | 8 3 5 4 | 228 168 | (+) 26046 | -0.004094 |
| 1 1 1 1 | 15 3 5 4 | 235 168 | (-) 27663 | -0.004976 |
| 1 1 1 1 | 22 3 5 4 | 242 168 | (-) 29329 | 0.004399 |
| 1 1 1 1 | 8 5 5 4 | 228 170 | (+) 26048 | 0.003622 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.013340 |
| 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | -0.004436 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.008072 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | -0.006941 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.006853 |
| 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | -0.007305 |
| 1 1 1 1 | 11 2 5 5 | 231 222 | (-) 26787 | 0.005735 |
| 1 1 1 1 | 5 3 5 5 | 225 223 | (-) 25423 | -0.005875 |
| 1 1 1 1 | 13 3 5 5 | 233 223 | (-) 27251 | 0.006938 |
| 2 1 2 1 | 1 1 1 4 | 276 166 | (-) 38116 | 0.005829 |
| 2 1 2 1 | 1 2 1 4 | 276 167 | (+) 38117 | 0.016067 |
| 2 1 2 1 | 1 2 1 4 | 276 167 | (-) 38117 | 0.014287 |
| 2 1 2 1 | 2 2 1 4 | 277 167 | (+) 38393 | 0.004561 |
| 2 1 2 1 | 2 2 1 4 | 277 167 | (-) 38393 | 0.004042 |
| 2 1 2 1 | 3 2 1 4 | 278 167 | (+) 38670 | 0.006895 |
| 2 1 2 1 | 3 2 1 4 | 278 167 | (-) 38670 | 0.007765 |
| 2 1 2 1 | 5 2 1 4 | 280 167 | (+) 39227 | 0.007014 |
| 2 1 2 1 | 5 2 1 4 | 280 167 | (-) 39227 | 0.007661 |
| 2 1 2 1 | 6 2 1 4 | 281 167 | (-) 39507 | -0.004016 |
| 2 1 2 1 | 1 3 1 4 | 276 168 | (+) 38118 | 0.012294 |
| 2 1 2 1 | 1 3 1 4 | 276 168 | (-) 38118 | 0.005355 |
| 2 1 2 1 | 2 3 1 4 | 277 168 | (+) 38394 | 0.003860 |
| 2 1 2 1 | 3 3 1 4 | 278 168 | (+) 38671 | 0.004106 |
| 2 1 2 1 | 3 3 1 4 | 278 168 | (-) 38671 | 0.004594 |
| 2 1 2 1 | 5 3 1 4 | 280 168 | (+) 39228 | 0.003995 |
| 2 1 2 1 | 5 3 1 4 | 280 168 | (-) 39228 | 0.004427 |
| 2 1 2 1 | 1 2 1 5 | 276 222 | (-) 38172 | 0.006890 |
| 2 1 2 1 | 2 2 1 5 | 277 222 | (-) 38448 | 0.004522 |
| 2 1 2 1 | 1 3 1 5 | 276 223 | (-) 38173 | 0.007366 |
| 2 1 2 1 | 5 3 1 5 | 280 223 | (-) 39283 | 0.004617 |
| 2 1 2 1 | 1 5 1 5 | 276 225 | (-) 38175 | -0.004745 |
| 2 1 2 1 | 1 8 1 5 | 276 228 | (-) 38178 | 0.003804 |
| 2 1 2 1 | 5 8 1 5 | 280 228 | (-) 39288 | 0.004087 |
| 2 1 2 1 | 1 13 1 5 | 276 233 | (-) 38183 | 0.003695 |
| 2 1 2 1 | 1 15 1 5 | 276 235 | (-) 38185 | 0.004284 |
| 3 1 3 1 | 1 1 1 4 | 307 166 | (-) 47137 | 0.005829 |
| 3 1 3 1 | 1 2 1 4 | 307 167 | (+) 47138 | 0.016066 |
| 3 1 3 1 | 1 2 1 4 | 307 167 | (-) 47138 | 0.014287 |
| 3 1 3 1 | 2 2 1 4 | 308 167 | (+) 47445 | 0.004561 |
| 3 1 3 1 | 2 2 1 4 | 308 167 | (-) 47445 | 0.004042 |
| 3 1 3 1 | 3 2 1 4 | 309 167 | (+) 47753 | 0.006895 |
| 3 1 3 1 | 3 2 1 4 | 309 167 | (-) 47753 | 0.007765 |
| 3 1 3 1 | 5 2 1 4 | 311 167 | (+) 48372 | 0.007014 |
| 3 1 3 1 | 5 2 1 4 | 311 167 | (-) 48372 | 0.007661 |
| 3 1 3 1 | 6 2 1 4 | 312 167 | (-) 48683 | -0.004016 |
| 3 1 3 1 | 1 3 1 4 | 307 168 | (+) 47139 | 0.012293 |
| 3 1 3 1 | 1 3 1 4 | 307 168 | (-) 47139 | 0.005355 |
| 3 1 3 1 | 2 3 1 4 | 308 168 | (+) 47446 | 0.003860 |
| 3 1 3 1 | 3 3 1 4 | 309 168 | (+) 47754 | 0.004106 |
| 3 1 3 1 | 3 3 1 4 | 309 168 | (-) 47754 | 0.004594 |
| 3 1 3 1 | 5 3 1 4 | 311 168 | (+) 48373 | 0.003995 |
| 3 1 3 1 | 5 3 1 4 | 311 168 | (-) 48373 | 0.004427 |
| 3 1 3 1 | 1 2 1 5 | 307 222 | (-) 47193 | 0.006890 |
| 3 1 3 1 | 2 2 1 5 | 308 222 | (-) 47500 | 0.004522 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | (-) 47194 | 0.007365 |
| 3 1 3 1 | 5 3 1 5 | 311 223 | (-) 48428 | 0.004617 |
| 3 1 3 1 | 1 5 1 5 | 307 225 | (-) 47196 | -0.004745 |
| 3 1 3 1 | 1 8 1 5 | 307 228 | (-) 47199 | 0.003804 |
| 3 1 3 1 | 5 8 1 5 | 311 228 | (-) 48433 | 0.004087 |
| 3 1 3 1 | 1 13 1 5 | 307 233 | (-) 47204 | 0.003695 |
| 3 1 3 1 | 1 15 1 5 | 307 235 | (-) 47206 | 0.004284 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | 0.010672 |
| 2 2 1 1 | 1 1 5 4 | 125 94 | (-) 64797 | 0.005876 |
| 2 2 1 1 | 3 1 5 4 | 127 94 | (-) 65048 | 0.005049 |
| 2 2 1 1 | 1 2 5 4 | 125 95 | (-) 64798 | 0.004321 |
| 2 2 1 1 | 3 1 5 5 | 127 125 | (-) 65079 | 0.008406 |
| 2 2 1 1 | 6 1 5 5 | 130 125 | (-) 65463 | -0.005066 |
| 1 2 2 1 | 2 1 1 5 | 157 125 | (-) 69324 | -0.005640 |
| 1 2 2 1 | 3 1 1 5 | 158 125 | (-) 69481 | -0.003736 |
| 3 3 1 1 | 1 1 5 4 | 125 94 | (-) 90448 | 0.005876 |
| 3 3 1 1 | 3 1 5 4 | 127 94 | (-) 90699 | 0.005050 |
| 3 3 1 1 | 1 2 5 4 | 125 95 | (-) 90449 | 0.004321 |
| 3 3 1 1 | 3 1 5 5 | 127 125 | (-) 90730 | 0.008406 |
| 3 3 1 1 | 6 1 5 5 | 130 125 | (-) 91114 | -0.005066 |
| 1 3 3 1 | 2 1 1 5 | 173 125 | (-) 97607 | -0.005640 |
| 1 3 3 1 | 3 1 1 5 | 174 125 | (-) 97780 | -0.003736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.199181
Printed all double excitations greater than 0.003615
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no.126
Start vector guessed from diagonal
... selected element no. 94
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2097512317 5.7076213550
2 0.3817416601 10.3877189824
3 0.3976149901 10.8196542624
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.324673536383187
@@ 2 2 -124.152683107991578
@@ 2 3 -124.136809778037843
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7076 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5180 %
Double Excitation Contribution : 4.4820 %
||T1||/||T2|| : 4.6164
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.904352 |
| 2 1 | 2 5 | 126 | | 0.278002 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 30 4 3 | 95 140 | 31509 | 0.049439 |
| 2 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.055073 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.053033 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.060785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9524
Printed all single excitations greater than 0.195467
Printed all double excitations greater than 0.042342
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3877 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8861 %
Double Excitation Contribution : 8.1139 %
||T1||/||T2|| : 3.3652
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 156 | | 0.294764 |
| 1 2 | 2 1 | 157 | | 0.753306 |
| 1 2 | 3 1 | 158 | | 0.317471 |
| 2 1 | 1 4 | 94 | | -0.354082 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 14 3 5 | 82 234 | 52740 | -0.058362 |
| 2 1 1 1 | 13 14 5 5 | 137 234 | 52795 | 0.064908 |
| 1 1 2 1 | 35 14 1 5 | 190 234 | 52848 | -0.098022 |
| 4 1 3 1 | 11 14 1 5 | 221 234 | 52879 | -0.081708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9510
Printed all single excitations greater than 0.191714
Printed all double excitations greater than 0.056970
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1522 %
Double Excitation Contribution : 7.8478 %
||T1||/||T2|| : 3.4267
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 157 | | 0.348928 |
| 2 1 | 1 4 | 94 | | 0.766699 |
| 2 1 | 2 4 | 95 | | 0.241287 |
| 2 1 | 1 5 | 125 | | 0.277325 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.059003 |
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.061909 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | -0.066860 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.057673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9273
Printed all single excitations greater than 0.191992
Printed all double excitations greater than 0.056028
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no.126
Start vector guessed from diagonal
... selected element no. 94
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1110200697 3.0210097717
2 0.3460094418 9.4153958613
3 0.3704868735 10.0814606598
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.423404698406159
@@ 2 2 -124.188415326299847
@@ 2 3 -124.163937894598590
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5320 %
Double Excitation Contribution (+/-): 0.1140 % / 0.3540 %
||T1||/||T2|| : 14.5838
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.907917 |
| 2 1 | 2 5 | 126 | | 0.382887 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 30 4 3 | 95 140 | (-) 31509 | -0.014028 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.014866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.199531
Printed all double excitations greater than 0.013682
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2409 %
Double Excitation Contribution (+/-): 0.7806 % / 1.9785 %
||T1||/||T2|| : 5.9366
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.880714 |
| 2 1 | 2 4 | 95 | | 0.315692 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | -0.036913 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | -0.040088 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.042235 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | 0.042762 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9391
Printed all single excitations greater than 0.197222
Printed all double excitations greater than 0.033221
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3475 %
Double Excitation Contribution (+/-): 0.7422 % / 1.9103 %
||T1||/||T2|| : 6.0581
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 156 | | -0.291369 |
| 1 2 | 2 1 | 157 | | -0.816420 |
| 1 2 | 3 1 | 158 | | -0.381059 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 14 5 5 | 137 234 | (-) 52795 | 0.032862 |
| 1 1 2 1 | 35 14 1 5 | 190 234 | (-) 52848 | -0.049122 |
| 4 1 3 1 | 11 14 1 5 | 221 234 | (+) 52879 | 0.038270 |
| 4 1 3 1 | 11 14 1 5 | 221 234 | (-) 52879 | -0.043420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9505
Printed all single excitations greater than 0.197330
Printed all double excitations greater than 0.032573
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no.126
Start vector guessed from diagonal
... selected element no. 94
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2097512317 5.7076213550
2 0.3817416601 10.3877189824
3 0.3976149901 10.8196542624
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.324673536383202
@@ 3 2 -124.152683107991592
@@ 3 3 -124.136809778037858
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7076 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5180 %
Double Excitation Contribution : 4.4820 %
||T1||/||T2|| : 4.6164
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.904352 |
| 3 1 | 2 5 | 126 | | 0.278002 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 30 4 3 | 95 140 | 31509 | 0.049439 |
| 3 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.055073 |
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.060785 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.053033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9524
Printed all single excitations greater than 0.195467
Printed all double excitations greater than 0.042342
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3877 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8861 %
Double Excitation Contribution : 8.1139 %
||T1||/||T2|| : 3.3652
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 172 | | 0.294764 |
| 1 3 | 2 1 | 173 | | 0.753306 |
| 1 3 | 3 1 | 174 | | 0.317471 |
| 3 1 | 1 4 | 94 | | -0.354082 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 38 2 5 | 50 258 | 58132 | -0.058362 |
| 3 1 1 1 | 12 38 4 5 | 105 258 | 58187 | 0.064908 |
| 4 1 2 1 | 3 38 1 5 | 158 258 | 58240 | -0.081708 |
| 1 1 3 1 | 18 38 1 5 | 189 258 | 58271 | -0.098022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9510
Printed all single excitations greater than 0.191714
Printed all double excitations greater than 0.056970
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1522 %
Double Excitation Contribution : 7.8478 %
||T1||/||T2|| : 3.4267
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 173 | | 0.348928 |
| 3 1 | 1 4 | 94 | | 0.766699 |
| 3 1 | 2 4 | 95 | | 0.241287 |
| 3 1 | 1 5 | 125 | | 0.277325 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.066860 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.061909 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | -0.059003 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.057673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9273
Printed all single excitations greater than 0.191992
Printed all double excitations greater than 0.056028
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no.126
Start vector guessed from diagonal
... selected element no. 94
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1110200697 3.0210097717
2 0.3460094418 9.4153958613
3 0.3704868735 10.0814606598
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.423404698406159
@@ 3 2 -124.188415326299847
@@ 3 3 -124.163937894598604
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5320 %
Double Excitation Contribution (+/-): 0.1140 % / 0.3540 %
||T1||/||T2|| : 14.5838
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.907917 |
| 3 1 | 2 5 | 126 | | 0.382887 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 30 4 3 | 95 140 | (-) 31509 | -0.014028 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.014866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.199531
Printed all double excitations greater than 0.013682
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2409 %
Double Excitation Contribution (+/-): 0.7806 % / 1.9785 %
||T1||/||T2|| : 5.9366
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.880714 |
| 3 1 | 2 4 | 95 | | 0.315692 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | -0.036913 |
| 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.042762 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | 0.042235 |
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | 0.040088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9391
Printed all single excitations greater than 0.197222
Printed all double excitations greater than 0.033221
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3475 %
Double Excitation Contribution (+/-): 0.7422 % / 1.9103 %
||T1||/||T2|| : 6.0581
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 172 | | -0.291369 |
| 1 3 | 2 1 | 173 | | -0.816420 |
| 1 3 | 3 1 | 174 | | -0.381059 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 38 4 5 | 105 258 | (-) 58187 | 0.032862 |
| 4 1 2 1 | 3 38 1 5 | 158 258 | (-) 58240 | -0.043420 |
| 1 1 3 1 | 18 38 1 5 | 189 258 | (-) 58271 | -0.049122 |
| 3 1 2 2 | 29 23 1 1 | 109 178 | (+) 101405 | -0.038270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9505
Printed all single excitations greater than 0.197330
Printed all double excitations greater than 0.032573
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 99072
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 81
Start vector guessed from diagonal
... selected element no.112
Start vector guessed from diagonal
... selected element no. 65
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2635890423 7.1726227042
2 0.2651416756 7.2148720043
3 0.4958816011 13.4936247703
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.270835725785574
@@ 4 2 -124.269283092529179
@@ 4 3 -124.038543167002501
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5475 %
Double Excitation Contribution : 10.4525 %
||T1||/||T2|| : 2.9270
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.634498 |
| 2 3 | 2 1 | 113 | | 0.200838 |
| 3 2 | 1 1 | 81 | | 0.634498 |
| 3 2 | 2 1 | 82 | | 0.200838 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.089071 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.089071 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.096363 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.096363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.189259
Printed all double excitations greater than 0.064661
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1838 %
Double Excitation Contribution : 9.8162 %
||T1||/||T2|| : 3.0311
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | -0.636972 |
| 2 3 | 2 1 | 113 | | -0.200268 |
| 3 2 | 1 1 | 81 | | 0.636972 |
| 3 2 | 2 1 | 82 | | 0.200268 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.085733 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.085733 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.085733 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.085733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.189930
Printed all double excitations greater than 0.062661
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9037 %
Double Excitation Contribution : 10.0963 %
||T1||/||T2|| : 2.9841
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.207541 |
| 2 3 | 2 1 | 113 | | -0.630196 |
| 3 2 | 1 1 | 81 | | 0.207541 |
| 3 2 | 2 1 | 82 | | -0.630196 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | 0.092525 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | 0.083246 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | 0.083246 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | 0.092525 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.189635
Printed all double excitations greater than 0.063549
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 198002
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 81
Start vector guessed from diagonal
... selected element no.112
Start vector guessed from diagonal
... selected element no. 65
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2608004437 7.0967410762
2 0.2648087635 7.2058130061
3 0.4965409422 13.5115663530
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.273624324386759
@@ 4 2 -124.269616004594454
@@ 4 3 -124.037883825951965
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0967 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5440 %
Double Excitation Contribution (+/-): 1.0383 % / 2.4177 %
||T1||/||T2|| : 5.2854
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.658497 |
| 2 3 | 2 1 | 113 | | 0.205109 |
| 3 2 | 1 1 | 81 | | 0.658497 |
| 3 2 | 2 1 | 82 | | 0.205109 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.038318 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.038318 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.042110 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.042110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.196514
Printed all double excitations greater than 0.037181
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2969 %
Double Excitation Contribution (+/-): 1.0648 % / 2.6383 %
||T1||/||T2|| : 5.0995
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | -0.658495 |
| 2 3 | 2 1 | 113 | | -0.205908 |
| 3 2 | 1 1 | 81 | | 0.658495 |
| 3 2 | 2 1 | 82 | | 0.205908 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.040496 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.040496 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.048077 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.048077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.196262
Printed all double excitations greater than 0.038487
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.5116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0518 %
Double Excitation Contribution (+/-): 1.3134 % / 2.6348 %
||T1||/||T2|| : 4.9323
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.209266 |
| 2 3 | 2 1 | 113 | | -0.653193 |
| 3 2 | 1 1 | 81 | | 0.209266 |
| 3 2 | 2 1 | 82 | | -0.653193 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | -0.047745 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | -0.042939 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | -0.042939 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | -0.047745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.196012
Printed all double excitations greater than 0.039740
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 337
Number of t2 amplitudes : 118408
Total number of amplitudes in ccsd : 118745
Iter. 1: Coupled cluster RSTAR energy : -124.5344247681081384
Iter. 1: Coupled cluster CCSD energy : -124.5200340625383006
Iter. 2: Coupled cluster CCSD energy : -124.5290494857506332
Iter. 3: Coupled cluster CCSD energy : -124.5351220240480075
Iter. 4: Coupled cluster CCSD energy : -124.5343329381367283
Iter. 5: Coupled cluster CCSD energy : -124.5344092624035994
Iter. 6: Coupled cluster CCSD energy : -124.5343159724867377
Iter. 7: Coupled cluster CCSD energy : -124.5342832575444163
Iter. 8: Coupled cluster CCSD energy : -124.5342770952183855
Iter. 9: Coupled cluster CCSD energy : -124.5342786910673567
Iter. 10: Coupled cluster CCSD energy : -124.5342768940761715
Iter. 11: Coupled cluster CCSD energy : -124.5342770811178781
Iter. 12: Coupled cluster CCSD energy : -124.5342769770632430
Iter. 13: Coupled cluster CCSD energy : -124.5342769972492789
Iter. 14: Coupled cluster CCSD energy : -124.5342769071715594
Iter. 15: Coupled cluster CCSD energy : -124.5342768963374169
Iter. 16: Coupled cluster CCSD energy : -124.5342769118876589
Iter. 17: Coupled cluster CCSD energy : -124.5342769128071723
CCSD energy converged to within 0.10D-07 is -124.534276912807
Final 2-norm of the CC vector function: 3.89651596D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0925597083
Total RSTAR energy: -124.5344247681
Total CCSD energy: -124.5342769128
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 118745
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2932306138 7.9792108947
2 0.3128404676 8.5128221595
3 0.3616740656 9.8416519572
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.241046298991776
@@ 1 2 -124.221436445235668
@@ 1 3 -124.172602847228859
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8778 %
Double Excitation Contribution : 8.1222 %
||T1||/||T2|| : 3.3633
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.642921 |
| 2 2 | 2 1 | 277 | | 0.196743 |
| 3 3 | 1 1 | 307 | | -0.642921 |
| 3 3 | 2 1 | 308 | | -0.196743 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 5 | 276 223 | 38173 | 0.062831 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | 47194 | -0.062831 |
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.057051 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.057051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.191706
Printed all double excitations greater than 0.056999
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0105 %
Double Excitation Contribution : 6.9895 %
||T1||/||T2|| : 3.6479
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 222 | | 0.447930 |
| 1 1 | 3 5 | 223 | | 0.254940 |
| 2 2 | 1 1 | 276 | | 0.537524 |
| 3 3 | 1 1 | 307 | | 0.537524 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.070623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9211
Printed all single excitations greater than 0.192884
Printed all double excitations greater than 0.052875
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2103 %
Double Excitation Contribution : 8.7897 %
||T1||/||T2|| : 3.2213
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | -0.246555 |
| 1 1 | 2 5 | 222 | | 0.724469 |
| 2 2 | 1 1 | 276 | | -0.344346 |
| 3 3 | 1 1 | 307 | | -0.344346 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.060255 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | -0.064967 |
| 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | -0.071128 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | -0.087620 |
| 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | -0.071128 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | -0.087620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9253
Printed all single excitations greater than 0.191008
Printed all double excitations greater than 0.059295
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 237153
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2716557691 7.3921295068
2 0.2791858579 7.5970336461
3 0.2885379151 7.8515160659
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.262621143673357
@@ 1 2 -124.255091054876118
@@ 1 3 -124.245738997746514
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0074 %
Double Excitation Contribution (+/-): 0.1866 % / 0.8060 %
||T1||/||T2|| : 9.9870
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.216432 |
| 1 1 | 2 5 | 222 | | 0.766358 |
| 1 1 | 3 5 | 223 | | 0.573477 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 167 166 | (-) 14027 | 0.004579 |
| 1 1 1 1 | 3 1 4 4 | 168 166 | (-) 14194 | 0.006446 |
| 1 1 1 1 | 3 1 5 4 | 223 166 | (-) 24919 | -0.005682 |
| 1 1 1 1 | 3 2 4 4 | 168 167 | (-) 14195 | 0.009209 |
| 1 1 1 1 | 8 2 4 4 | 173 167 | (-) 15045 | 0.008427 |
| 1 1 1 1 | 1 2 5 4 | 221 167 | (-) 24477 | -0.006192 |
| 1 1 1 1 | 2 2 5 4 | 222 167 | (-) 24698 | -0.012162 |
| 1 1 1 1 | 3 2 5 4 | 223 167 | (+) 24920 | -0.010948 |
| 1 1 1 1 | 3 2 5 4 | 223 167 | (-) 24920 | -0.016444 |
| 1 1 1 1 | 5 2 5 4 | 225 167 | (+) 25367 | 0.004563 |
| 1 1 1 1 | 6 2 5 4 | 226 167 | (-) 25592 | 0.004565 |
| 1 1 1 1 | 8 2 5 4 | 228 167 | (+) 26045 | -0.005415 |
| 1 1 1 1 | 8 2 5 4 | 228 167 | (-) 26045 | -0.005561 |
| 1 1 1 1 | 15 2 5 4 | 235 167 | (-) 27662 | -0.004034 |
| 1 1 1 1 | 8 3 4 4 | 173 168 | (-) 15046 | 0.004827 |
| 1 1 1 1 | 1 3 5 4 | 221 168 | (-) 24478 | -0.005701 |
| 1 1 1 1 | 2 3 5 4 | 222 168 | (-) 24699 | -0.005478 |
| 1 1 1 1 | 3 3 5 4 | 223 168 | (-) 24921 | -0.008466 |
| 1 1 1 1 | 5 3 5 4 | 225 168 | (+) 25368 | -0.004136 |
| 1 1 1 1 | 6 3 5 4 | 226 168 | (-) 25593 | 0.004907 |
| 1 1 1 1 | 8 3 5 4 | 228 168 | (+) 26046 | -0.004022 |
| 1 1 1 1 | 15 3 5 4 | 235 168 | (-) 27663 | -0.005126 |
| 1 1 1 1 | 22 3 5 4 | 242 168 | (-) 29329 | 0.004587 |
| 1 1 1 1 | 3 5 5 4 | 223 170 | (-) 24923 | -0.004099 |
| 1 1 1 1 | 8 5 5 4 | 228 170 | (+) 26048 | 0.004056 |
| 1 1 1 1 | 8 5 5 4 | 228 170 | (-) 26048 | -0.004228 |
| 1 1 1 1 | 3 7 5 4 | 223 172 | (-) 24925 | 0.004298 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.015679 |
| 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | -0.005883 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.014029 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | -0.009334 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.008277 |
| 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | -0.010286 |
| 1 1 1 1 | 9 2 5 5 | 229 222 | (-) 26328 | 0.004577 |
| 1 1 1 1 | 11 2 5 5 | 231 222 | (-) 26787 | 0.008824 |
| 1 1 1 1 | 13 2 5 5 | 233 222 | (-) 27250 | 0.005514 |
| 1 1 1 1 | 15 2 5 5 | 235 222 | (-) 27717 | 0.004370 |
| 1 1 1 1 | 5 3 5 5 | 225 223 | (-) 25423 | -0.008983 |
| 1 1 1 1 | 6 3 5 5 | 226 223 | (-) 25648 | -0.004364 |
| 1 1 1 1 | 13 3 5 5 | 233 223 | (-) 27251 | 0.010097 |
| 1 1 1 1 | 13 8 5 5 | 233 228 | (-) 27256 | 0.004258 |
| 2 1 2 1 | 1 2 1 4 | 276 167 | (+) 38117 | 0.010831 |
| 2 1 2 1 | 1 2 1 4 | 276 167 | (-) 38117 | 0.014580 |
| 2 1 2 1 | 2 2 1 4 | 277 167 | (-) 38393 | 0.005370 |
| 2 1 2 1 | 3 2 1 4 | 278 167 | (+) 38670 | 0.005574 |
| 2 1 2 1 | 3 2 1 4 | 278 167 | (-) 38670 | 0.006905 |
| 2 1 2 1 | 5 2 1 4 | 280 167 | (+) 39227 | 0.004727 |
| 2 1 2 1 | 5 2 1 4 | 280 167 | (-) 39227 | 0.006071 |
| 2 1 2 1 | 1 3 1 4 | 276 168 | (+) 38118 | 0.008175 |
| 2 1 2 1 | 1 3 1 4 | 276 168 | (-) 38118 | 0.011016 |
| 2 1 2 1 | 3 3 1 4 | 278 168 | (+) 38671 | 0.004391 |
| 2 1 2 1 | 3 3 1 4 | 278 168 | (-) 38671 | 0.005456 |
| 2 1 2 1 | 5 3 1 4 | 280 168 | (-) 39228 | 0.004556 |
| 2 1 2 1 | 1 2 1 5 | 276 222 | (+) 38172 | 0.005740 |
| 2 1 2 1 | 1 2 1 5 | 276 222 | (-) 38172 | 0.007238 |
| 2 1 2 1 | 2 2 1 5 | 277 222 | (-) 38448 | 0.005427 |
| 2 1 2 1 | 5 3 1 5 | 280 223 | (-) 39283 | 0.004790 |
| 2 1 2 1 | 1 5 1 5 | 276 225 | (+) 38175 | -0.004085 |
| 2 1 2 1 | 5 8 1 5 | 280 228 | (-) 39288 | 0.004542 |
| 3 1 3 1 | 1 2 1 4 | 307 167 | (+) 47138 | 0.010831 |
| 3 1 3 1 | 1 2 1 4 | 307 167 | (-) 47138 | 0.014580 |
| 3 1 3 1 | 2 2 1 4 | 308 167 | (-) 47445 | 0.005370 |
| 3 1 3 1 | 3 2 1 4 | 309 167 | (+) 47753 | 0.005574 |
| 3 1 3 1 | 3 2 1 4 | 309 167 | (-) 47753 | 0.006905 |
| 3 1 3 1 | 5 2 1 4 | 311 167 | (+) 48372 | 0.004727 |
| 3 1 3 1 | 5 2 1 4 | 311 167 | (-) 48372 | 0.006071 |
| 3 1 3 1 | 1 3 1 4 | 307 168 | (+) 47139 | 0.008175 |
| 3 1 3 1 | 1 3 1 4 | 307 168 | (-) 47139 | 0.011016 |
| 3 1 3 1 | 3 3 1 4 | 309 168 | (+) 47754 | 0.004391 |
| 3 1 3 1 | 3 3 1 4 | 309 168 | (-) 47754 | 0.005456 |
| 3 1 3 1 | 5 3 1 4 | 311 168 | (-) 48373 | 0.004556 |
| 3 1 3 1 | 1 2 1 5 | 307 222 | (+) 47193 | 0.005740 |
| 3 1 3 1 | 1 2 1 5 | 307 222 | (-) 47193 | 0.007238 |
| 3 1 3 1 | 2 2 1 5 | 308 222 | (-) 47500 | 0.005427 |
| 3 1 3 1 | 5 3 1 5 | 311 223 | (-) 48428 | 0.004790 |
| 3 1 3 1 | 1 5 1 5 | 307 225 | (+) 47196 | -0.004085 |
| 3 1 3 1 | 5 8 1 5 | 311 228 | (-) 48433 | 0.004542 |
| 2 2 1 1 | 1 1 5 4 | 125 94 | (-) 64797 | 0.011784 |
| 2 2 1 1 | 2 1 5 4 | 126 94 | (-) 64922 | 0.005995 |
| 2 2 1 1 | 3 1 5 4 | 127 94 | (-) 65048 | 0.009521 |
| 2 2 1 1 | 6 1 5 4 | 130 94 | (-) 65432 | -0.006485 |
| 2 2 1 1 | 1 2 5 4 | 125 95 | (-) 64798 | 0.007799 |
| 2 2 1 1 | 2 2 5 4 | 126 95 | (-) 64923 | 0.004242 |
| 2 2 1 1 | 3 2 5 4 | 127 95 | (-) 65049 | 0.005988 |
| 2 2 1 1 | 6 2 5 4 | 130 95 | (-) 65433 | -0.004640 |
| 2 2 1 1 | 1 3 5 4 | 125 96 | (-) 64799 | 0.004709 |
| 2 2 1 1 | 1 6 5 4 | 125 99 | (-) 64802 | -0.005089 |
| 2 2 1 1 | 3 1 5 5 | 127 125 | (-) 65079 | 0.012962 |
| 2 2 1 1 | 6 1 5 5 | 130 125 | (-) 65463 | -0.007052 |
| 2 2 1 1 | 8 1 5 5 | 132 125 | (-) 65724 | -0.004038 |
| 2 2 1 1 | 3 2 5 5 | 127 126 | (-) 65080 | 0.006744 |
| 2 2 1 1 | 6 2 5 5 | 130 126 | (-) 65464 | -0.004113 |
| 1 2 2 1 | 2 1 1 4 | 157 94 | (-) 69293 | -0.004700 |
| 1 2 2 1 | 2 1 1 5 | 157 125 | (-) 69324 | -0.008902 |
| 1 2 2 1 | 3 1 1 5 | 158 125 | (-) 69481 | -0.005792 |
| 1 2 2 1 | 2 2 1 5 | 157 126 | (-) 69325 | -0.004846 |
| 1 2 2 1 | 3 2 1 5 | 158 126 | (-) 69482 | -0.004149 |
| 3 3 1 1 | 1 1 5 4 | 125 94 | (-) 90448 | 0.011784 |
| 3 3 1 1 | 2 1 5 4 | 126 94 | (-) 90573 | 0.005995 |
| 3 3 1 1 | 3 1 5 4 | 127 94 | (-) 90699 | 0.009521 |
| 3 3 1 1 | 6 1 5 4 | 130 94 | (-) 91083 | -0.006485 |
| 3 3 1 1 | 1 2 5 4 | 125 95 | (-) 90449 | 0.007799 |
| 3 3 1 1 | 2 2 5 4 | 126 95 | (-) 90574 | 0.004242 |
| 3 3 1 1 | 3 2 5 4 | 127 95 | (-) 90700 | 0.005988 |
| 3 3 1 1 | 6 2 5 4 | 130 95 | (-) 91084 | -0.004640 |
| 3 3 1 1 | 1 3 5 4 | 125 96 | (-) 90450 | 0.004709 |
| 3 3 1 1 | 1 6 5 4 | 125 99 | (-) 90453 | -0.005089 |
| 3 3 1 1 | 3 1 5 5 | 127 125 | (-) 90730 | 0.012962 |
| 3 3 1 1 | 6 1 5 5 | 130 125 | (-) 91114 | -0.007052 |
| 3 3 1 1 | 8 1 5 5 | 132 125 | (-) 91375 | -0.004038 |
| 3 3 1 1 | 3 2 5 5 | 127 126 | (-) 90731 | 0.006744 |
| 3 3 1 1 | 6 2 5 5 | 130 126 | (-) 91115 | -0.004113 |
| 1 3 3 1 | 2 1 1 4 | 173 94 | (-) 97576 | -0.004700 |
| 1 3 3 1 | 2 1 1 5 | 173 125 | (-) 97607 | -0.008902 |
| 1 3 3 1 | 3 1 1 5 | 174 125 | (-) 97780 | -0.005792 |
| 1 3 3 1 | 2 2 1 5 | 173 126 | (-) 97608 | -0.004846 |
| 1 3 3 1 | 3 2 1 5 | 174 126 | (-) 97781 | -0.004149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.199005
Printed all double excitations greater than 0.003985
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5589 %
Double Excitation Contribution (+/-): 0.9947 % / 1.4465 %
||T1||/||T2|| : 6.3218
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.653590 |
| 3 3 | 1 1 | 307 | | 0.653590 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 5 | 276 223 | (+) 38173 | 0.033793 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | (+) 47194 | 0.033793 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.038039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9263
Printed all single excitations greater than 0.197544
Printed all double excitations greater than 0.031248
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3986 %
Double Excitation Contribution (+/-): 0.7450 % / 1.8564 %
||T1||/||T2|| : 6.1188
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.660892 |
| 2 2 | 2 1 | 277 | | 0.199878 |
| 3 3 | 1 1 | 307 | | -0.660891 |
| 3 3 | 2 1 | 308 | | -0.199878 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 5 | 276 223 | (+) 38173 | 0.033088 |
| 2 1 2 1 | 1 3 1 5 | 276 223 | (-) 38173 | -0.032902 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | (+) 47194 | -0.033088 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | (-) 47194 | 0.032902 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | -0.045619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.197381
Printed all double excitations greater than 0.032258
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2140222914 5.8238428005
2 0.3912549307 10.6465882443
3 0.4072545251 11.0819593537
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.320254621417519
@@ 2 2 -124.143021982071645
@@ 2 3 -124.127022387707456
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9495 %
Double Excitation Contribution : 6.0505 %
||T1||/||T2|| : 3.9405
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.899795 |
| 2 1 | 2 5 | 126 | | 0.283315 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.067907 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.062050 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.075219 |
| 1 1 2 1 | 47 21 1 4 | 202 186 | 42012 | -0.051079 |
| 3 3 2 1 | 25 10 1 4 | 105 103 | 90751 | 0.051079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.193855
Printed all double excitations greater than 0.049195
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8775 %
Double Excitation Contribution : 9.1225 %
||T1||/||T2|| : 3.1563
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 156 | | 0.221852 |
| 1 2 | 2 1 | 157 | | 0.709739 |
| 1 2 | 3 1 | 158 | | 0.379687 |
| 2 1 | 1 4 | 94 | | -0.402657 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.066727 |
| 2 1 1 1 | 12 14 5 5 | 136 234 | 52794 | 0.067233 |
| 2 1 1 1 | 13 14 5 5 | 137 234 | 52795 | 0.081290 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.073597 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.067695 |
| 1 1 2 1 | 35 14 1 5 | 190 234 | 52848 | -0.060524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9426
Printed all single excitations greater than 0.190659
Printed all double excitations greater than 0.060407
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8651 %
Double Excitation Contribution : 10.1349 %
||T1||/||T2|| : 2.9777
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 157 | | 0.402288 |
| 1 2 | 3 1 | 158 | | 0.214115 |
| 2 1 | 1 4 | 94 | | 0.716832 |
| 2 1 | 2 4 | 95 | | 0.220109 |
| 2 1 | 1 5 | 125 | | 0.240069 |
| 2 1 | 2 5 | 126 | | -0.194550 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 26 30 5 3 | 150 140 | 31564 | 0.074394 |
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.075154 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.078304 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.110456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9460
Printed all single excitations greater than 0.189594
Printed all double excitations greater than 0.063671
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1181268274 3.2143944846
2 0.3562693201 9.6945813527
3 0.3783744414 10.2960923011
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.416150085452855
@@ 2 2 -124.178007592660634
@@ 2 3 -124.155902471372642
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3967 %
Double Excitation Contribution (+/-): 0.0916 % / 0.5116 %
||T1||/||T2|| : 12.8361
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.906716 |
| 2 1 | 2 5 | 126 | | 0.382584 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.016217 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.021256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.199396
Printed all double excitations greater than 0.015534
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6946 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2497 %
Double Excitation Contribution (+/-): 0.5033 % / 2.2470 %
||T1||/||T2|| : 5.9464
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 157 | | 0.225024 |
| 2 1 | 1 4 | 94 | | 0.859403 |
| 2 1 | 2 4 | 95 | | 0.312090 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | -0.034135 |
| 2 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | -0.051563 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.033657 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.040824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9451
Printed all single excitations greater than 0.197230
Printed all double excitations greater than 0.033168
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7175 %
Double Excitation Contribution (+/-): 0.3928 % / 1.8897 %
||T1||/||T2|| : 6.5430
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 156 | | -0.229659 |
| 1 2 | 2 1 | 157 | | -0.778018 |
| 1 2 | 3 1 | 158 | | -0.444381 |
| 2 1 | 1 4 | 94 | | 0.241798 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 14 5 5 | 137 234 | (-) 52795 | 0.040109 |
| 1 1 2 1 | 35 14 1 5 | 190 234 | (-) 52848 | -0.031836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.197704
Printed all double excitations greater than 0.030216
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2140222914 5.8238428005
2 0.3912549307 10.6465882443
3 0.4072545251 11.0819593537
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.320254621417504
@@ 3 2 -124.143021982071645
@@ 3 3 -124.127022387707441
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9495 %
Double Excitation Contribution : 6.0505 %
||T1||/||T2|| : 3.9405
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.899795 |
| 3 1 | 2 5 | 126 | | 0.283315 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.067907 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.062050 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.075219 |
| 1 1 3 1 | 31 21 1 4 | 202 186 | 42012 | 0.051079 |
| 3 2 2 1 | 25 10 1 4 | 105 103 | 90751 | 0.051079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.193855
Printed all double excitations greater than 0.049195
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8775 %
Double Excitation Contribution : 9.1225 %
||T1||/||T2|| : 3.1563
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 172 | | 0.221852 |
| 1 3 | 2 1 | 173 | | 0.709739 |
| 1 3 | 3 1 | 174 | | 0.379687 |
| 3 1 | 1 4 | 94 | | -0.402657 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.066727 |
| 3 1 1 1 | 11 38 4 5 | 104 258 | 58186 | 0.067233 |
| 3 1 1 1 | 12 38 4 5 | 105 258 | 58187 | 0.081290 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.073597 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.067695 |
| 1 1 3 1 | 18 38 1 5 | 189 258 | 58271 | -0.060524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9426
Printed all single excitations greater than 0.190659
Printed all double excitations greater than 0.060407
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8651 %
Double Excitation Contribution : 10.1349 %
||T1||/||T2|| : 2.9777
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 173 | | 0.402288 |
| 1 3 | 3 1 | 174 | | 0.214115 |
| 3 1 | 1 4 | 94 | | 0.716832 |
| 3 1 | 2 4 | 95 | | 0.220109 |
| 3 1 | 1 5 | 125 | | 0.240069 |
| 3 1 | 2 5 | 126 | | -0.194550 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 26 30 5 3 | 150 140 | 31564 | 0.074394 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.075154 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.078304 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.110456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9460
Printed all single excitations greater than 0.189594
Printed all double excitations greater than 0.063671
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1181268274 3.2143944846
2 0.3562693201 9.6945813527
3 0.3783744414 10.2960923011
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.416150085452841
@@ 3 2 -124.178007592660620
@@ 3 3 -124.155902471372656
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3967 %
Double Excitation Contribution (+/-): 0.0916 % / 0.5116 %
||T1||/||T2|| : 12.8361
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.906716 |
| 3 1 | 2 5 | 126 | | 0.382584 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.016217 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.021256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.199396
Printed all double excitations greater than 0.015534
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6946 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2497 %
Double Excitation Contribution (+/-): 0.5033 % / 2.2470 %
||T1||/||T2|| : 5.9464
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 173 | | 0.225024 |
| 3 1 | 1 4 | 94 | | 0.859403 |
| 3 1 | 2 4 | 95 | | 0.312090 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | -0.034135 |
| 3 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | -0.051563 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.033657 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.040824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9451
Printed all single excitations greater than 0.197230
Printed all double excitations greater than 0.033168
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7175 %
Double Excitation Contribution (+/-): 0.3928 % / 1.8897 %
||T1||/||T2|| : 6.5430
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 172 | | -0.229659 |
| 1 3 | 2 1 | 173 | | -0.778018 |
| 1 3 | 3 1 | 174 | | -0.444381 |
| 3 1 | 1 4 | 94 | | 0.241798 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 38 4 5 | 105 258 | (-) 58187 | 0.040109 |
| 1 1 3 1 | 18 38 1 5 | 189 258 | (-) 58271 | -0.031836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.197704
Printed all double excitations greater than 0.030216
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 99072
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2932315507 7.9792363890
2 0.2959402206 8.0529430447
3 0.4167983138 11.3416590554
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.241045362092990
@@ 4 2 -124.238336692252361
@@ 4 3 -124.117478598986338
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8697 %
Double Excitation Contribution : 9.1303 %
||T1||/||T2|| : 3.1548
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.639378 |
| 2 3 | 2 1 | 113 | | 0.195678 |
| 3 2 | 1 1 | 81 | | 0.639378 |
| 3 2 | 2 1 | 82 | | 0.195678 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.091341 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.062481 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | 0.062481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.190651
Printed all double excitations greater than 0.060433
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6333 %
Double Excitation Contribution : 7.3667 %
||T1||/||T2|| : 3.5461
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | -0.645944 |
| 2 3 | 2 1 | 113 | | -0.196418 |
| 3 2 | 1 1 | 81 | | 0.645944 |
| 3 2 | 2 1 | 82 | | 0.196418 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.063345 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | -0.063345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.192492
Printed all double excitations greater than 0.054283
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.4979 %
Double Excitation Contribution : 85.5021 %
||T1||/||T2|| : 0.4118
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.087495 |
| 3 2 | 1 1 | 81 | | 0.087495 |
| 4 1 | 1 5 | 65 | | -0.338875 |
| 4 1 | 2 5 | 66 | | 0.105763 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.777256 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.300246 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.300246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.076152
Printed all double excitations greater than 0.184935
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 198002
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2885374043 7.8515021683
2 0.2926960890 7.9646657355
3 0.4004451491 10.8966668074
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.245739508470905
@@ 4 2 -124.241580823771329
@@ 4 3 -124.133831763699902
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3986 %
Double Excitation Contribution (+/-): 0.7450 % / 1.8564 %
||T1||/||T2|| : 6.1189
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.660897 |
| 2 3 | 2 1 | 113 | | 0.199861 |
| 3 2 | 1 1 | 81 | | 0.660897 |
| 3 2 | 2 1 | 82 | | 0.199861 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.033088 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.032904 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.033088 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.032904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.197381
Printed all double excitations greater than 0.032258
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7633 %
Double Excitation Contribution (+/-): 0.7600 % / 2.4767 %
||T1||/||T2|| : 5.4677
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | -0.660088 |
| 2 3 | 2 1 | 113 | | -0.200583 |
| 3 2 | 1 1 | 81 | | 0.660088 |
| 3 2 | 2 1 | 82 | | 0.200583 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.053049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.196737
Printed all double excitations greater than 0.035982
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8967 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.7234 %
Double Excitation Contribution (+/-): 2.7516 % / 88.5250 %
||T1||/||T2|| : 0.3091
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | -0.200079 |
| 3 2 | 1 1 | 81 | | 0.200079 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.784236 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.320358 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.320358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9489
Printed all single excitations greater than 0.059071
Printed all double excitations greater than 0.191078
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 337
Number of t2 amplitudes : 118408
Total number of amplitudes in ccsd : 118745
Iter. 1: Coupled cluster RSTAR energy : -124.5342769128071723
Iter. 1: Coupled cluster CC3 energy : -124.5525748822631016
Iter. 2: Coupled cluster CC3 energy : -124.5516023284726685
Iter. 3: Coupled cluster CC3 energy : -124.5526398865128641
Iter. 4: Coupled cluster CC3 energy : -124.5531751333459880
Iter. 5: Coupled cluster CC3 energy : -124.5531466445892761
Iter. 6: Coupled cluster CC3 energy : -124.5531083761823226
Iter. 7: Coupled cluster CC3 energy : -124.5531211057991783
Iter. 8: Coupled cluster CC3 energy : -124.5531191413627425
Iter. 9: Coupled cluster CC3 energy : -124.5531190432952826
Iter. 10: Coupled cluster CC3 energy : -124.5531192187917355
Iter. 11: Coupled cluster CC3 energy : -124.5531192151468787
CC3 energy converged to within 0.10D-07 is -124.553119215147
Final 2-norm of the CC vector function: 2.25758021D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0925597083
Total RSTAR energy: -124.5342769128
Total CC3 energy: -124.5531192151
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 118745
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.361674
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2738422750 7.4516273579
2 0.2859047140 7.7798630197
3 0.3506351595 9.5412680431
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.279276940149956
@@ 1 2 -124.267214501160197
@@ 1 3 -124.202484055632070
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.0704 %
Double Excitation Contribution : 14.9296 %
||T1||/||T2|| : 2.3871
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.614626 |
| 2 2 | 2 1 | 277 | | 0.202649 |
| 3 3 | 1 1 | 307 | | -0.614626 |
| 3 3 | 2 1 | 308 | | -0.202649 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 5 | 276 223 | 38173 | 0.092109 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | 47194 | -0.092109 |
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.104247 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.104247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9361
Printed all single excitations greater than 0.184467
Printed all double excitations greater than 0.077278
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.6106 %
Double Excitation Contribution : 16.3894 %
||T1||/||T2|| : 2.2587
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 222 | | 0.339281 |
| 1 1 | 3 5 | 223 | | 0.216349 |
| 2 2 | 1 1 | 276 | | 0.533524 |
| 3 3 | 1 1 | 307 | | 0.533524 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.098056 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.177949 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.098056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8844
Printed all single excitations greater than 0.182878
Printed all double excitations greater than 0.080968
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.8024 %
Double Excitation Contribution : 12.1976 %
||T1||/||T2|| : 2.6830
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | -0.238658 |
| 1 1 | 2 5 | 222 | | 0.811808 |
| 1 1 | 3 5 | 223 | | 0.218869 |
| 2 2 | 1 1 | 276 | | -0.191479 |
| 3 3 | 1 1 | 307 | | -0.191479 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.072988 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | -0.076020 |
| 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | -0.095398 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | -0.106503 |
| 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | -0.095398 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | -0.106503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9430
Printed all single excitations greater than 0.187406
Printed all double excitations greater than 0.069850
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= 0.350635
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.273989 7.455625
2 0.286170 7.787089
3 0.350711 9.543331
Converged root to diff. -0.000076 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.202408239694179
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.1293 %
Double Excitation Contribution : 14.8707 %
||T1||/||T2|| : 2.3926
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.614855 |
| 2 2 | 2 1 | 277 | | 0.202672 |
| 3 3 | 1 1 | 307 | | -0.614855 |
| 3 3 | 2 1 | 308 | | -0.202672 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 5 | 276 223 | 38173 | 0.091913 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | 47194 | -0.091913 |
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.103817 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.103817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9363
Printed all single excitations greater than 0.184531
Printed all double excitations greater than 0.077125
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.7212 %
Double Excitation Contribution : 16.2788 %
||T1||/||T2|| : 2.2678
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 222 | | 0.339785 |
| 1 1 | 3 5 | 223 | | 0.216498 |
| 2 2 | 1 1 | 276 | | 0.533889 |
| 3 3 | 1 1 | 307 | | 0.533889 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.097561 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.176782 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.097561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8847
Printed all single excitations greater than 0.182999
Printed all double excitations greater than 0.080694
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.8207 %
Double Excitation Contribution : 12.1793 %
||T1||/||T2|| : 2.6853
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | -0.238794 |
| 1 1 | 2 5 | 222 | | 0.811387 |
| 1 1 | 3 5 | 223 | | 0.218666 |
| 2 2 | 1 1 | 276 | | -0.192489 |
| 3 3 | 1 1 | 307 | | -0.192489 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.072906 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | -0.075950 |
| 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | -0.095324 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | -0.106458 |
| 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | -0.095324 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | -0.106458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9430
Printed all single excitations greater than 0.187425
Printed all double excitations greater than 0.069798
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= 0.286170
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274830 7.478502
2 0.287607 7.826187
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= 0.287607
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274811 7.477993
2 0.287575 7.825326
Converged root to diff. 0.000032 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.265543780426768
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.4612 %
Double Excitation Contribution : 14.5388 %
||T1||/||T2|| : 2.4245
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.616210 |
| 2 2 | 2 1 | 277 | | 0.202575 |
| 3 3 | 1 1 | 307 | | -0.616210 |
| 3 3 | 2 1 | 308 | | -0.202575 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 5 | 276 223 | 38173 | 0.090806 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | 47194 | -0.090806 |
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.101561 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.101561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9373
Printed all single excitations greater than 0.184890
Printed all double excitations greater than 0.076260
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.3102 %
Double Excitation Contribution : 15.6898 %
||T1||/||T2|| : 2.3181
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 222 | | 0.342368 |
| 1 1 | 3 5 | 223 | | 0.217311 |
| 2 2 | 1 1 | 276 | | 0.535886 |
| 3 3 | 1 1 | 307 | | 0.535886 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.094903 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.170632 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.094903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8865
Printed all single excitations greater than 0.183641
Printed all double excitations greater than 0.079221
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.274811
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274966 7.482210
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.274966
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274966 7.482194
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.278153621307226
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.5222 %
Double Excitation Contribution : 14.4778 %
||T1||/||T2|| : 2.4305
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.616448 |
| 2 2 | 2 1 | 277 | | 0.202599 |
| 3 3 | 1 1 | 307 | | -0.616448 |
| 3 3 | 2 1 | 308 | | -0.202599 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 5 | 276 223 | 38173 | 0.090610 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | 47194 | -0.090610 |
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.101118 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.101118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9375
Printed all single excitations greater than 0.184956
Printed all double excitations greater than 0.076099
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 237153
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
1 2.67436218D-01 1.94204158D-04 *** CCRED WARNING **** COMPLEX VALUE.
2 2.67436218D-01-1.94204158D-04 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.26743622
2 0.26743622
3 0.27422150
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
1 1.942042D-04
2 -1.942042D-04
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.288538
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2660211012 7.2388023929
2 0.2672816846 7.2731046107
3 0.2728895032 7.4257011193
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.287098113938711
@@ 1 2 -124.285837530593909
@@ 1 3 -124.280229711916519
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7965 %
Double Excitation Contribution (+/-): 2.5693 % / 2.6342 %
||T1||/||T2|| : 4.2683
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.645267 |
| 2 2 | 2 1 | 277 | | 0.207660 |
| 3 3 | 1 1 | 307 | | 0.645267 |
| 3 3 | 2 1 | 308 | | 0.207660 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 5 | 276 223 | (+) 38173 | 0.048492 |
| 2 1 2 1 | 1 3 1 5 | 276 223 | (-) 38173 | -0.046706 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | (+) 47194 | 0.048492 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | (-) 47194 | -0.046706 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.085950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.194727
Printed all double excitations greater than 0.045622
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4299 %
Double Excitation Contribution (+/-): 0.3167 % / 1.2534 %
||T1||/||T2|| : 7.9178
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.219481 |
| 1 1 | 2 5 | 222 | | 0.765682 |
| 1 1 | 3 5 | 223 | | 0.558962 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 4 4 | 168 166 | (-) 14194 | 0.007374 |
| 1 1 1 1 | 3 1 5 4 | 223 166 | (-) 24919 | -0.006241 |
| 1 1 1 1 | 3 2 4 4 | 168 167 | (-) 14195 | 0.011061 |
| 1 1 1 1 | 8 2 4 4 | 173 167 | (-) 15045 | 0.009047 |
| 1 1 1 1 | 1 2 5 4 | 221 167 | (-) 24477 | -0.006331 |
| 1 1 1 1 | 2 2 5 4 | 222 167 | (-) 24698 | -0.014583 |
| 1 1 1 1 | 3 2 5 4 | 223 167 | (+) 24920 | -0.012475 |
| 1 1 1 1 | 3 2 5 4 | 223 167 | (-) 24920 | -0.018277 |
| 1 1 1 1 | 5 2 5 4 | 225 167 | (+) 25367 | 0.005551 |
| 1 1 1 1 | 8 2 5 4 | 228 167 | (+) 26045 | -0.005649 |
| 1 1 1 1 | 8 2 5 4 | 228 167 | (-) 26045 | -0.005980 |
| 1 1 1 1 | 8 3 4 4 | 173 168 | (-) 15046 | 0.005136 |
| 1 1 1 1 | 1 3 5 4 | 221 168 | (-) 24478 | -0.006505 |
| 1 1 1 1 | 2 3 5 4 | 222 168 | (-) 24699 | -0.007319 |
| 1 1 1 1 | 3 3 5 4 | 223 168 | (-) 24921 | -0.009629 |
| 1 1 1 1 | 6 3 5 4 | 226 168 | (-) 25593 | 0.005313 |
| 1 1 1 1 | 15 3 5 4 | 235 168 | (-) 27663 | -0.005054 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.017111 |
| 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | -0.006236 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.015204 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | -0.009793 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.008624 |
| 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | -0.010965 |
| 1 1 1 1 | 11 2 5 5 | 231 222 | (-) 26787 | 0.009005 |
| 1 1 1 1 | 13 2 5 5 | 233 222 | (-) 27250 | 0.005626 |
| 1 1 1 1 | 5 3 5 5 | 225 223 | (-) 25423 | -0.009926 |
| 1 1 1 1 | 13 3 5 5 | 233 223 | (-) 27251 | 0.010421 |
| 2 1 2 1 | 1 1 1 4 | 276 166 | (-) 38116 | 0.006828 |
| 2 1 2 1 | 1 2 1 4 | 276 167 | (+) 38117 | 0.018114 |
| 2 1 2 1 | 1 2 1 4 | 276 167 | (-) 38117 | 0.019576 |
| 2 1 2 1 | 2 2 1 4 | 277 167 | (+) 38393 | 0.006596 |
| 2 1 2 1 | 2 2 1 4 | 277 167 | (-) 38393 | 0.007227 |
| 2 1 2 1 | 3 2 1 4 | 278 167 | (+) 38670 | 0.006830 |
| 2 1 2 1 | 3 2 1 4 | 278 167 | (-) 38670 | 0.007793 |
| 2 1 2 1 | 5 2 1 4 | 280 167 | (+) 39227 | 0.005104 |
| 2 1 2 1 | 5 2 1 4 | 280 167 | (-) 39227 | 0.006490 |
| 2 1 2 1 | 1 3 1 4 | 276 168 | (+) 38118 | 0.014945 |
| 2 1 2 1 | 1 3 1 4 | 276 168 | (-) 38118 | 0.010977 |
| 2 1 2 1 | 3 3 1 4 | 278 168 | (+) 38671 | 0.005351 |
| 2 1 2 1 | 3 3 1 4 | 278 168 | (-) 38671 | 0.005655 |
| 2 1 2 1 | 1 1 1 5 | 276 221 | (-) 38171 | 0.006444 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.005820 |
| 2 1 2 1 | 1 2 1 5 | 276 222 | (-) 38172 | 0.017946 |
| 2 1 2 1 | 2 2 1 5 | 277 222 | (-) 38448 | 0.010464 |
| 2 1 2 1 | 1 3 1 5 | 276 223 | (-) 38173 | 0.013207 |
| 2 1 2 1 | 5 3 1 5 | 280 223 | (-) 39283 | 0.005500 |
| 2 1 2 1 | 1 5 1 5 | 276 225 | (-) 38175 | -0.007455 |
| 3 1 3 1 | 1 1 1 4 | 307 166 | (-) 47137 | 0.006828 |
| 3 1 3 1 | 1 2 1 4 | 307 167 | (+) 47138 | 0.018114 |
| 3 1 3 1 | 1 2 1 4 | 307 167 | (-) 47138 | 0.019576 |
| 3 1 3 1 | 2 2 1 4 | 308 167 | (+) 47445 | 0.006596 |
| 3 1 3 1 | 2 2 1 4 | 308 167 | (-) 47445 | 0.007227 |
| 3 1 3 1 | 3 2 1 4 | 309 167 | (+) 47753 | 0.006830 |
| 3 1 3 1 | 3 2 1 4 | 309 167 | (-) 47753 | 0.007793 |
| 3 1 3 1 | 5 2 1 4 | 311 167 | (+) 48372 | 0.005104 |
| 3 1 3 1 | 5 2 1 4 | 311 167 | (-) 48372 | 0.006490 |
| 3 1 3 1 | 1 3 1 4 | 307 168 | (+) 47139 | 0.014945 |
| 3 1 3 1 | 1 3 1 4 | 307 168 | (-) 47139 | 0.010977 |
| 3 1 3 1 | 3 3 1 4 | 309 168 | (+) 47754 | 0.005351 |
| 3 1 3 1 | 3 3 1 4 | 309 168 | (-) 47754 | 0.005655 |
| 3 1 3 1 | 1 1 1 5 | 307 221 | (-) 47192 | 0.006444 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.005820 |
| 3 1 3 1 | 1 2 1 5 | 307 222 | (-) 47193 | 0.017946 |
| 3 1 3 1 | 2 2 1 5 | 308 222 | (-) 47500 | 0.010464 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | (-) 47194 | 0.013207 |
| 3 1 3 1 | 5 3 1 5 | 311 223 | (-) 48428 | 0.005500 |
| 3 1 3 1 | 1 5 1 5 | 307 225 | (-) 47196 | -0.007455 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | 0.010632 |
| 2 2 1 1 | 1 1 5 4 | 125 94 | (-) 64797 | 0.017554 |
| 2 2 1 1 | 2 1 5 4 | 126 94 | (-) 64922 | 0.008116 |
| 2 2 1 1 | 3 1 5 4 | 127 94 | (-) 65048 | 0.010116 |
| 2 2 1 1 | 6 1 5 4 | 130 94 | (-) 65432 | -0.006560 |
| 2 2 1 1 | 1 2 5 4 | 125 95 | (-) 64798 | 0.010836 |
| 2 2 1 1 | 2 2 5 4 | 126 95 | (-) 64923 | 0.005296 |
| 2 2 1 1 | 3 2 5 4 | 127 95 | (-) 65049 | 0.006330 |
| 2 2 1 1 | 1 3 5 4 | 125 96 | (-) 64799 | 0.006197 |
| 2 2 1 1 | 1 6 5 4 | 125 99 | (-) 64802 | -0.005730 |
| 2 2 1 1 | 3 1 5 5 | 127 125 | (-) 65079 | 0.013880 |
| 2 2 1 1 | 6 1 5 5 | 130 125 | (-) 65463 | -0.007349 |
| 2 2 1 1 | 3 2 5 5 | 127 126 | (-) 65080 | 0.007053 |
| 1 2 2 1 | 2 1 1 4 | 157 94 | (-) 69293 | -0.007212 |
| 1 2 2 1 | 1 1 1 5 | 156 125 | (-) 69168 | -0.005028 |
| 1 2 2 1 | 2 1 1 5 | 157 125 | (-) 69324 | -0.017235 |
| 1 2 2 1 | 3 1 1 5 | 158 125 | (-) 69481 | -0.011625 |
| 1 2 2 1 | 4 1 1 5 | 159 125 | (-) 69639 | -0.005497 |
| 1 2 2 1 | 2 2 1 5 | 157 126 | (-) 69325 | -0.008687 |
| 1 2 2 1 | 3 2 1 5 | 158 126 | (-) 69482 | -0.006675 |
| 4 2 3 1 | 1 1 1 5 | 211 125 | (-) 79233 | 0.005497 |
| 3 3 1 1 | 1 1 5 4 | 125 94 | (-) 90448 | 0.017554 |
| 3 3 1 1 | 2 1 5 4 | 126 94 | (-) 90573 | 0.008116 |
| 3 3 1 1 | 3 1 5 4 | 127 94 | (-) 90699 | 0.010116 |
| 3 3 1 1 | 6 1 5 4 | 130 94 | (-) 91083 | -0.006560 |
| 3 3 1 1 | 1 2 5 4 | 125 95 | (-) 90449 | 0.010836 |
| 3 3 1 1 | 2 2 5 4 | 126 95 | (-) 90574 | 0.005296 |
| 3 3 1 1 | 3 2 5 4 | 127 95 | (-) 90700 | 0.006330 |
| 3 3 1 1 | 1 3 5 4 | 125 96 | (-) 90450 | 0.006197 |
| 3 3 1 1 | 1 6 5 4 | 125 99 | (-) 90453 | -0.005730 |
| 3 3 1 1 | 3 1 5 5 | 127 125 | (-) 90730 | 0.013880 |
| 3 3 1 1 | 6 1 5 5 | 130 125 | (-) 91114 | -0.007349 |
| 3 3 1 1 | 3 2 5 5 | 127 126 | (-) 90731 | 0.007053 |
| 4 3 2 1 | 1 1 1 5 | 156 125 | (-) 94819 | 0.005497 |
| 1 3 3 1 | 2 1 1 4 | 173 94 | (-) 97576 | -0.007212 |
| 1 3 3 1 | 1 1 1 5 | 172 125 | (-) 97435 | -0.005028 |
| 1 3 3 1 | 2 1 1 5 | 173 125 | (-) 97607 | -0.017235 |
| 1 3 3 1 | 3 1 1 5 | 174 125 | (-) 97780 | -0.011625 |
| 1 3 3 1 | 4 1 1 5 | 175 125 | (-) 97954 | 0.005497 |
| 1 3 3 1 | 2 2 1 5 | 173 126 | (-) 97608 | -0.008687 |
| 1 3 3 1 | 3 2 1 5 | 174 126 | (-) 97781 | -0.006675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.198424
Printed all double excitations greater than 0.005012
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5034 %
Double Excitation Contribution (+/-): 1.5436 % / 3.9530 %
||T1||/||T2|| : 4.1465
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.647467 |
| 2 2 | 2 1 | 277 | | 0.209613 |
| 3 3 | 1 1 | 307 | | -0.647467 |
| 3 3 | 2 1 | 308 | | -0.209613 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 5 | 276 223 | (+) 38173 | 0.048235 |
| 2 1 2 1 | 1 3 1 5 | 276 223 | (-) 38173 | -0.048141 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | (+) 47194 | -0.048235 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | (-) 47194 | 0.048141 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | -0.094503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.194426
Printed all double excitations greater than 0.046890
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= 0.272890
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266139 7.242010
2 0.267356 7.275131
3 0.273035 7.429674
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= 0.273035
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266140 7.242051
2 0.267356 7.275120
3 0.273037 7.429713
Converged root to diff. -0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.280082263141381
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8315 %
Double Excitation Contribution (+/-): 2.5434 % / 2.6251 %
||T1||/||T2|| : 4.2835
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.645168 |
| 2 2 | 2 1 | 277 | | 0.207549 |
| 3 3 | 1 1 | 307 | | 0.645168 |
| 3 3 | 2 1 | 308 | | 0.207549 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 5 | 276 223 | (+) 38173 | 0.048305 |
| 2 1 2 1 | 1 3 1 5 | 276 223 | (-) 38173 | -0.046614 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | (+) 47194 | 0.048305 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | (-) 47194 | -0.046614 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.085238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.194763
Printed all double excitations greater than 0.045469
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4305 %
Double Excitation Contribution (+/-): 0.3167 % / 1.2528 %
||T1||/||T2|| : 7.9192
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.219419 |
| 1 1 | 2 5 | 222 | | 0.765322 |
| 1 1 | 3 5 | 223 | | 0.558811 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 4 4 | 168 166 | (-) 14194 | 0.007364 |
| 1 1 1 1 | 3 1 5 4 | 223 166 | (-) 24919 | -0.006238 |
| 1 1 1 1 | 3 2 4 4 | 168 167 | (-) 14195 | 0.011044 |
| 1 1 1 1 | 8 2 4 4 | 173 167 | (-) 15045 | 0.009041 |
| 1 1 1 1 | 1 2 5 4 | 221 167 | (-) 24477 | -0.006331 |
| 1 1 1 1 | 2 2 5 4 | 222 167 | (-) 24698 | -0.014566 |
| 1 1 1 1 | 3 2 5 4 | 223 167 | (+) 24920 | -0.012453 |
| 1 1 1 1 | 3 2 5 4 | 223 167 | (-) 24920 | -0.018265 |
| 1 1 1 1 | 5 2 5 4 | 225 167 | (+) 25367 | 0.005542 |
| 1 1 1 1 | 8 2 5 4 | 228 167 | (+) 26045 | -0.005644 |
| 1 1 1 1 | 8 2 5 4 | 228 167 | (-) 26045 | -0.005978 |
| 1 1 1 1 | 8 3 4 4 | 173 168 | (-) 15046 | 0.005133 |
| 1 1 1 1 | 1 3 5 4 | 221 168 | (-) 24478 | -0.006500 |
| 1 1 1 1 | 2 3 5 4 | 222 168 | (-) 24699 | -0.007315 |
| 1 1 1 1 | 3 3 5 4 | 223 168 | (-) 24921 | -0.009631 |
| 1 1 1 1 | 6 3 5 4 | 226 168 | (-) 25593 | 0.005310 |
| 1 1 1 1 | 15 3 5 4 | 235 168 | (-) 27663 | -0.005054 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.017094 |
| 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | -0.006231 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.015193 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | -0.009786 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.008619 |
| 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | -0.010956 |
| 1 1 1 1 | 11 2 5 5 | 231 222 | (-) 26787 | 0.008999 |
| 1 1 1 1 | 13 2 5 5 | 233 222 | (-) 27250 | 0.005622 |
| 1 1 1 1 | 5 3 5 5 | 225 223 | (-) 25423 | -0.009920 |
| 1 1 1 1 | 13 3 5 5 | 233 223 | (-) 27251 | 0.010415 |
| 2 1 2 1 | 1 1 1 4 | 276 166 | (-) 38116 | 0.006831 |
| 2 1 2 1 | 1 2 1 4 | 276 167 | (+) 38117 | 0.018073 |
| 2 1 2 1 | 1 2 1 4 | 276 167 | (-) 38117 | 0.019459 |
| 2 1 2 1 | 2 2 1 4 | 277 167 | (+) 38393 | 0.006584 |
| 2 1 2 1 | 2 2 1 4 | 277 167 | (-) 38393 | 0.007180 |
| 2 1 2 1 | 3 2 1 4 | 278 167 | (+) 38670 | 0.006822 |
| 2 1 2 1 | 3 2 1 4 | 278 167 | (-) 38670 | 0.007768 |
| 2 1 2 1 | 5 2 1 4 | 280 167 | (+) 39227 | 0.005103 |
| 2 1 2 1 | 5 2 1 4 | 280 167 | (-) 39227 | 0.006490 |
| 2 1 2 1 | 1 3 1 4 | 276 168 | (+) 38118 | 0.014976 |
| 2 1 2 1 | 1 3 1 4 | 276 168 | (-) 38118 | 0.010856 |
| 2 1 2 1 | 3 3 1 4 | 278 168 | (+) 38671 | 0.005354 |
| 2 1 2 1 | 3 3 1 4 | 278 168 | (-) 38671 | 0.005631 |
| 2 1 2 1 | 1 1 1 5 | 276 221 | (-) 38171 | 0.006477 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.005850 |
| 2 1 2 1 | 1 2 1 5 | 276 222 | (-) 38172 | 0.018009 |
| 2 1 2 1 | 2 2 1 5 | 277 222 | (-) 38448 | 0.010460 |
| 2 1 2 1 | 1 3 1 5 | 276 223 | (-) 38173 | 0.013331 |
| 2 1 2 1 | 5 3 1 5 | 280 223 | (-) 39283 | 0.005502 |
| 2 1 2 1 | 1 5 1 5 | 276 225 | (-) 38175 | -0.007484 |
| 3 1 3 1 | 1 1 1 4 | 307 166 | (-) 47137 | 0.006831 |
| 3 1 3 1 | 1 2 1 4 | 307 167 | (+) 47138 | 0.018073 |
| 3 1 3 1 | 1 2 1 4 | 307 167 | (-) 47138 | 0.019459 |
| 3 1 3 1 | 2 2 1 4 | 308 167 | (+) 47445 | 0.006584 |
| 3 1 3 1 | 2 2 1 4 | 308 167 | (-) 47445 | 0.007180 |
| 3 1 3 1 | 3 2 1 4 | 309 167 | (+) 47753 | 0.006822 |
| 3 1 3 1 | 3 2 1 4 | 309 167 | (-) 47753 | 0.007768 |
| 3 1 3 1 | 5 2 1 4 | 311 167 | (+) 48372 | 0.005103 |
| 3 1 3 1 | 5 2 1 4 | 311 167 | (-) 48372 | 0.006490 |
| 3 1 3 1 | 1 3 1 4 | 307 168 | (+) 47139 | 0.014976 |
| 3 1 3 1 | 1 3 1 4 | 307 168 | (-) 47139 | 0.010856 |
| 3 1 3 1 | 3 3 1 4 | 309 168 | (+) 47754 | 0.005354 |
| 3 1 3 1 | 3 3 1 4 | 309 168 | (-) 47754 | 0.005631 |
| 3 1 3 1 | 1 1 1 5 | 307 221 | (-) 47192 | 0.006477 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.005850 |
| 3 1 3 1 | 1 2 1 5 | 307 222 | (-) 47193 | 0.018009 |
| 3 1 3 1 | 2 2 1 5 | 308 222 | (-) 47500 | 0.010460 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | (-) 47194 | 0.013331 |
| 3 1 3 1 | 5 3 1 5 | 311 223 | (-) 48428 | 0.005502 |
| 3 1 3 1 | 1 5 1 5 | 307 225 | (-) 47196 | -0.007484 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | 0.010814 |
| 2 2 1 1 | 1 1 5 4 | 125 94 | (-) 64797 | 0.017500 |
| 2 2 1 1 | 2 1 5 4 | 126 94 | (-) 64922 | 0.008094 |
| 2 2 1 1 | 3 1 5 4 | 127 94 | (-) 65048 | 0.010106 |
| 2 2 1 1 | 6 1 5 4 | 130 94 | (-) 65432 | -0.006558 |
| 2 2 1 1 | 1 2 5 4 | 125 95 | (-) 64798 | 0.010818 |
| 2 2 1 1 | 2 2 5 4 | 126 95 | (-) 64923 | 0.005291 |
| 2 2 1 1 | 3 2 5 4 | 127 95 | (-) 65049 | 0.006325 |
| 2 2 1 1 | 1 3 5 4 | 125 96 | (-) 64799 | 0.006191 |
| 2 2 1 1 | 1 6 5 4 | 125 99 | (-) 64802 | -0.005729 |
| 2 2 1 1 | 3 1 5 5 | 127 125 | (-) 65079 | 0.013874 |
| 2 2 1 1 | 6 1 5 5 | 130 125 | (-) 65463 | -0.007348 |
| 2 2 1 1 | 3 2 5 5 | 127 126 | (-) 65080 | 0.007050 |
| 1 2 2 1 | 2 1 1 4 | 157 94 | (-) 69293 | -0.007213 |
| 1 2 2 1 | 2 1 1 5 | 157 125 | (-) 69324 | -0.017229 |
| 1 2 2 1 | 3 1 1 5 | 158 125 | (-) 69481 | -0.011642 |
| 1 2 2 1 | 4 1 1 5 | 159 125 | (-) 69639 | -0.005536 |
| 1 2 2 1 | 2 2 1 5 | 157 126 | (-) 69325 | -0.008685 |
| 1 2 2 1 | 3 2 1 5 | 158 126 | (-) 69482 | -0.006681 |
| 4 2 3 1 | 1 1 1 5 | 211 125 | (-) 79233 | 0.005536 |
| 3 3 1 1 | 1 1 5 4 | 125 94 | (-) 90448 | 0.017500 |
| 3 3 1 1 | 2 1 5 4 | 126 94 | (-) 90573 | 0.008094 |
| 3 3 1 1 | 3 1 5 4 | 127 94 | (-) 90699 | 0.010106 |
| 3 3 1 1 | 6 1 5 4 | 130 94 | (-) 91083 | -0.006558 |
| 3 3 1 1 | 1 2 5 4 | 125 95 | (-) 90449 | 0.010818 |
| 3 3 1 1 | 2 2 5 4 | 126 95 | (-) 90574 | 0.005291 |
| 3 3 1 1 | 3 2 5 4 | 127 95 | (-) 90700 | 0.006325 |
| 3 3 1 1 | 1 3 5 4 | 125 96 | (-) 90450 | 0.006191 |
| 3 3 1 1 | 1 6 5 4 | 125 99 | (-) 90453 | -0.005729 |
| 3 3 1 1 | 3 1 5 5 | 127 125 | (-) 90730 | 0.013874 |
| 3 3 1 1 | 6 1 5 5 | 130 125 | (-) 91114 | -0.007348 |
| 3 3 1 1 | 3 2 5 5 | 127 126 | (-) 90731 | 0.007050 |
| 4 3 2 1 | 1 1 1 5 | 156 125 | (-) 94819 | 0.005536 |
| 1 3 3 1 | 2 1 1 4 | 173 94 | (-) 97576 | -0.007213 |
| 1 3 3 1 | 2 1 1 5 | 173 125 | (-) 97607 | -0.017229 |
| 1 3 3 1 | 3 1 1 5 | 174 125 | (-) 97780 | -0.011642 |
| 1 3 3 1 | 4 1 1 5 | 175 125 | (-) 97954 | 0.005536 |
| 1 3 3 1 | 2 2 1 5 | 173 126 | (-) 97608 | -0.008685 |
| 1 3 3 1 | 3 2 1 5 | 174 126 | (-) 97781 | -0.006681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.198424
Printed all double excitations greater than 0.005011
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5397 %
Double Excitation Contribution (+/-): 1.5340 % / 3.9264 %
||T1||/||T2|| : 4.1610
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.647624 |
| 2 2 | 2 1 | 277 | | 0.209552 |
| 3 3 | 1 1 | 307 | | -0.647624 |
| 3 3 | 2 1 | 308 | | -0.209552 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 5 | 276 223 | (+) 38173 | 0.048080 |
| 2 1 2 1 | 1 3 1 5 | 276 223 | (-) 38173 | -0.048026 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | (+) 47194 | -0.048080 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | (-) 47194 | 0.048026 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | -0.093845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.194463
Printed all double excitations greater than 0.046735
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= 0.267356
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266184 7.243240
2 0.267371 7.275528
Converged root to diff. -0.000015 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.285748460055572
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8439 %
Double Excitation Contribution (+/-): 2.5343 % / 2.6217 %
||T1||/||T2|| : 4.2889
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.645091 |
| 2 2 | 2 1 | 277 | | 0.207480 |
| 3 3 | 1 1 | 307 | | 0.645091 |
| 3 3 | 2 1 | 308 | | 0.207480 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 5 | 276 223 | (+) 38173 | 0.048229 |
| 2 1 2 1 | 1 3 1 5 | 276 223 | (-) 38173 | -0.046584 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | (+) 47194 | 0.048229 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | (-) 47194 | -0.046584 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.085003 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.194776
Printed all double excitations greater than 0.045414
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4280 %
Double Excitation Contribution (+/-): 0.3176 % / 1.2544 %
||T1||/||T2|| : 7.9129
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.219383 |
| 1 1 | 2 5 | 222 | | 0.765088 |
| 1 1 | 3 5 | 223 | | 0.558655 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 4 4 | 168 166 | (-) 14194 | 0.007363 |
| 1 1 1 1 | 3 1 5 4 | 223 166 | (-) 24919 | -0.006238 |
| 1 1 1 1 | 3 2 4 4 | 168 167 | (-) 14195 | 0.011041 |
| 1 1 1 1 | 8 2 4 4 | 173 167 | (-) 15045 | 0.009040 |
| 1 1 1 1 | 1 2 5 4 | 221 167 | (-) 24477 | -0.006331 |
| 1 1 1 1 | 2 2 5 4 | 222 167 | (-) 24698 | -0.014564 |
| 1 1 1 1 | 3 2 5 4 | 223 167 | (+) 24920 | -0.012449 |
| 1 1 1 1 | 3 2 5 4 | 223 167 | (-) 24920 | -0.018262 |
| 1 1 1 1 | 5 2 5 4 | 225 167 | (+) 25367 | 0.005541 |
| 1 1 1 1 | 8 2 5 4 | 228 167 | (+) 26045 | -0.005643 |
| 1 1 1 1 | 8 2 5 4 | 228 167 | (-) 26045 | -0.005976 |
| 1 1 1 1 | 8 3 4 4 | 173 168 | (-) 15046 | 0.005132 |
| 1 1 1 1 | 1 3 5 4 | 221 168 | (-) 24478 | -0.006501 |
| 1 1 1 1 | 2 3 5 4 | 222 168 | (-) 24699 | -0.007315 |
| 1 1 1 1 | 3 3 5 4 | 223 168 | (-) 24921 | -0.009631 |
| 1 1 1 1 | 6 3 5 4 | 226 168 | (-) 25593 | 0.005310 |
| 1 1 1 1 | 15 3 5 4 | 235 168 | (-) 27663 | -0.005053 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.017088 |
| 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | -0.006230 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.015188 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | -0.009782 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.008616 |
| 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | -0.010952 |
| 1 1 1 1 | 11 2 5 5 | 231 222 | (-) 26787 | 0.008996 |
| 1 1 1 1 | 13 2 5 5 | 233 222 | (-) 27250 | 0.005620 |
| 1 1 1 1 | 5 3 5 5 | 225 223 | (-) 25423 | -0.009916 |
| 1 1 1 1 | 13 3 5 5 | 233 223 | (-) 27251 | 0.010412 |
| 2 1 2 1 | 1 1 1 4 | 276 166 | (-) 38116 | 0.006850 |
| 2 1 2 1 | 1 2 1 4 | 276 167 | (+) 38117 | 0.018092 |
| 2 1 2 1 | 1 2 1 4 | 276 167 | (-) 38117 | 0.019426 |
| 2 1 2 1 | 2 2 1 4 | 277 167 | (+) 38393 | 0.006593 |
| 2 1 2 1 | 2 2 1 4 | 277 167 | (-) 38393 | 0.007163 |
| 2 1 2 1 | 3 2 1 4 | 278 167 | (+) 38670 | 0.006825 |
| 2 1 2 1 | 3 2 1 4 | 278 167 | (-) 38670 | 0.007759 |
| 2 1 2 1 | 5 2 1 4 | 280 167 | (+) 39227 | 0.005103 |
| 2 1 2 1 | 5 2 1 4 | 280 167 | (-) 39227 | 0.006490 |
| 2 1 2 1 | 1 3 1 4 | 276 168 | (+) 38118 | 0.015025 |
| 2 1 2 1 | 1 3 1 4 | 276 168 | (-) 38118 | 0.010793 |
| 2 1 2 1 | 3 3 1 4 | 278 168 | (+) 38671 | 0.005360 |
| 2 1 2 1 | 3 3 1 4 | 278 168 | (-) 38671 | 0.005620 |
| 2 1 2 1 | 1 1 1 5 | 276 221 | (-) 38171 | 0.006514 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.005882 |
| 2 1 2 1 | 1 2 1 5 | 276 222 | (-) 38172 | 0.018078 |
| 2 1 2 1 | 2 2 1 5 | 277 222 | (-) 38448 | 0.010477 |
| 2 1 2 1 | 1 3 1 5 | 276 223 | (-) 38173 | 0.013424 |
| 2 1 2 1 | 5 3 1 5 | 280 223 | (-) 39283 | 0.005504 |
| 2 1 2 1 | 1 5 1 5 | 276 225 | (-) 38175 | -0.007509 |
| 3 1 3 1 | 1 1 1 4 | 307 166 | (-) 47137 | 0.006850 |
| 3 1 3 1 | 1 2 1 4 | 307 167 | (+) 47138 | 0.018092 |
| 3 1 3 1 | 1 2 1 4 | 307 167 | (-) 47138 | 0.019426 |
| 3 1 3 1 | 2 2 1 4 | 308 167 | (+) 47445 | 0.006593 |
| 3 1 3 1 | 2 2 1 4 | 308 167 | (-) 47445 | 0.007163 |
| 3 1 3 1 | 3 2 1 4 | 309 167 | (+) 47753 | 0.006825 |
| 3 1 3 1 | 3 2 1 4 | 309 167 | (-) 47753 | 0.007759 |
| 3 1 3 1 | 5 2 1 4 | 311 167 | (+) 48372 | 0.005103 |
| 3 1 3 1 | 5 2 1 4 | 311 167 | (-) 48372 | 0.006490 |
| 3 1 3 1 | 1 3 1 4 | 307 168 | (+) 47139 | 0.015025 |
| 3 1 3 1 | 1 3 1 4 | 307 168 | (-) 47139 | 0.010793 |
| 3 1 3 1 | 3 3 1 4 | 309 168 | (+) 47754 | 0.005360 |
| 3 1 3 1 | 3 3 1 4 | 309 168 | (-) 47754 | 0.005620 |
| 3 1 3 1 | 1 1 1 5 | 307 221 | (-) 47192 | 0.006514 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.005882 |
| 3 1 3 1 | 1 2 1 5 | 307 222 | (-) 47193 | 0.018078 |
| 3 1 3 1 | 2 2 1 5 | 308 222 | (-) 47500 | 0.010477 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | (-) 47194 | 0.013424 |
| 3 1 3 1 | 5 3 1 5 | 311 223 | (-) 48428 | 0.005504 |
| 3 1 3 1 | 1 5 1 5 | 307 225 | (-) 47196 | -0.007509 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | 0.010969 |
| 2 2 1 1 | 1 1 5 4 | 125 94 | (-) 64797 | 0.017487 |
| 2 2 1 1 | 2 1 5 4 | 126 94 | (-) 64922 | 0.008086 |
| 2 2 1 1 | 3 1 5 4 | 127 94 | (-) 65048 | 0.010101 |
| 2 2 1 1 | 6 1 5 4 | 130 94 | (-) 65432 | -0.006555 |
| 2 2 1 1 | 1 2 5 4 | 125 95 | (-) 64798 | 0.010815 |
| 2 2 1 1 | 2 2 5 4 | 126 95 | (-) 64923 | 0.005289 |
| 2 2 1 1 | 3 2 5 4 | 127 95 | (-) 65049 | 0.006323 |
| 2 2 1 1 | 1 3 5 4 | 125 96 | (-) 64799 | 0.006193 |
| 2 2 1 1 | 1 6 5 4 | 125 99 | (-) 64802 | -0.005730 |
| 2 2 1 1 | 3 1 5 5 | 127 125 | (-) 65079 | 0.013873 |
| 2 2 1 1 | 6 1 5 5 | 130 125 | (-) 65463 | -0.007349 |
| 2 2 1 1 | 3 2 5 5 | 127 126 | (-) 65080 | 0.007049 |
| 1 2 2 1 | 2 1 1 4 | 157 94 | (-) 69293 | -0.007220 |
| 1 2 2 1 | 2 1 1 5 | 157 125 | (-) 69324 | -0.017251 |
| 1 2 2 1 | 3 1 1 5 | 158 125 | (-) 69481 | -0.011669 |
| 1 2 2 1 | 4 1 1 5 | 159 125 | (-) 69639 | -0.005567 |
| 1 2 2 1 | 2 2 1 5 | 157 126 | (-) 69325 | -0.008694 |
| 1 2 2 1 | 3 2 1 5 | 158 126 | (-) 69482 | -0.006691 |
| 4 2 3 1 | 1 1 1 5 | 211 125 | (-) 79233 | 0.005567 |
| 3 3 1 1 | 1 1 5 4 | 125 94 | (-) 90448 | 0.017487 |
| 3 3 1 1 | 2 1 5 4 | 126 94 | (-) 90573 | 0.008086 |
| 3 3 1 1 | 3 1 5 4 | 127 94 | (-) 90699 | 0.010101 |
| 3 3 1 1 | 6 1 5 4 | 130 94 | (-) 91083 | -0.006555 |
| 3 3 1 1 | 1 2 5 4 | 125 95 | (-) 90449 | 0.010815 |
| 3 3 1 1 | 2 2 5 4 | 126 95 | (-) 90574 | 0.005289 |
| 3 3 1 1 | 3 2 5 4 | 127 95 | (-) 90700 | 0.006323 |
| 3 3 1 1 | 1 3 5 4 | 125 96 | (-) 90450 | 0.006193 |
| 3 3 1 1 | 1 6 5 4 | 125 99 | (-) 90453 | -0.005730 |
| 3 3 1 1 | 3 1 5 5 | 127 125 | (-) 90730 | 0.013873 |
| 3 3 1 1 | 6 1 5 5 | 130 125 | (-) 91114 | -0.007349 |
| 3 3 1 1 | 3 2 5 5 | 127 126 | (-) 90731 | 0.007049 |
| 4 3 2 1 | 1 1 1 5 | 156 125 | (-) 94819 | 0.005567 |
| 1 3 3 1 | 2 1 1 4 | 173 94 | (-) 97576 | -0.007220 |
| 1 3 3 1 | 2 1 1 5 | 173 125 | (-) 97607 | -0.017251 |
| 1 3 3 1 | 3 1 1 5 | 174 125 | (-) 97780 | -0.011669 |
| 1 3 3 1 | 4 1 1 5 | 175 125 | (-) 97954 | 0.005567 |
| 1 3 3 1 | 2 2 1 5 | 173 126 | (-) 97608 | -0.008694 |
| 1 3 3 1 | 3 2 1 5 | 174 126 | (-) 97781 | -0.006691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.198422
Printed all double excitations greater than 0.005015
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.266184
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266172 7.242913
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 -124.286947041340653
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8439 %
Double Excitation Contribution (+/-): 2.5343 % / 2.6217 %
||T1||/||T2|| : 4.2889
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.645091 |
| 2 2 | 2 1 | 277 | | 0.207480 |
| 3 3 | 1 1 | 307 | | 0.645091 |
| 3 3 | 2 1 | 308 | | 0.207480 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 5 | 276 223 | (+) 38173 | 0.048229 |
| 2 1 2 1 | 1 3 1 5 | 276 223 | (-) 38173 | -0.046584 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | (+) 47194 | 0.048229 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | (-) 47194 | -0.046584 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.085003 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.194776
Printed all double excitations greater than 0.045414
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.407255
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2110470339 5.7428819260
2 0.3741395224 10.1808542924
3 0.3912073634 10.6452938726
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.342072181240567
@@ 2 2 -124.178979692739304
@@ 2 3 -124.161911851698349
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0745 %
Double Excitation Contribution : 7.9255 %
||T1||/||T2|| : 3.4084
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.892059 |
| 2 1 | 2 5 | 126 | | 0.273819 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.080265 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.057706 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.065991 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.065451 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.077127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9461
Printed all single excitations greater than 0.191911
Printed all double excitations greater than 0.056305
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1809 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.9564 %
Double Excitation Contribution : 25.0436 %
||T1||/||T2|| : 1.7300
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 157 | | 0.412032 |
| 1 2 | 3 1 | 158 | | 0.240873 |
| 2 1 | 1 4 | 94 | | -0.653130 |
| 2 1 | 2 4 | 95 | | -0.203385 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.243016 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.133781 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.125709 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.136790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8984
Printed all single excitations greater than 0.173155
Printed all double excitations greater than 0.100087
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.0236 %
Double Excitation Contribution : 17.9764 %
||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 2 | 2 1 | 157 | | 0.630318 |
| 1 2 | 3 1 | 158 | | 0.358619 |
| 2 1 | 1 4 | 94 | | 0.388400 |
| 2 1 | 1 5 | 125 | | 0.191344 |
| 2 1 | 2 5 | 126 | | -0.191195 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.108799 |
| 2 1 1 1 | 12 14 5 5 | 136 234 | 52794 | 0.090680 |
| 2 1 1 1 | 13 14 5 5 | 137 234 | 52795 | 0.105587 |
| 1 1 2 1 | 35 14 1 5 | 190 234 | 52848 | -0.094142 |
| 4 3 1 1 | 13 5 2 5 | 29 129 | 94367 | -0.113219 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8960
Printed all single excitations greater than 0.181134
Printed all double excitations greater than 0.084797
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= 0.391207
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.211105 5.744472
2 0.374412 10.188257
3 0.391373 10.649802
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= 0.391373
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.211105 5.744458
2 0.374409 10.188185
3 0.391371 10.649759
Converged root to diff. 0.000002 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -124.161747773627923
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0953 %
Double Excitation Contribution : 7.9047 %
||T1||/||T2|| : 3.4133
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.892158 |
| 2 1 | 2 5 | 126 | | 0.273874 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.080146 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.057389 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.065693 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.065444 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.077158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9462
Printed all single excitations greater than 0.191933
Printed all double excitations greater than 0.056231
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.2164 %
Double Excitation Contribution : 24.7836 %
||T1||/||T2|| : 1.7421
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 157 | | 0.416464 |
| 1 2 | 3 1 | 158 | | 0.243256 |
| 2 1 | 1 4 | 94 | | -0.651577 |
| 2 1 | 2 4 | 95 | | -0.202881 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.240609 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.131798 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.125439 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.136441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8989
Printed all single excitations greater than 0.173455
Printed all double excitations greater than 0.099566
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.1242 %
Double Excitation Contribution : 17.8758 %
||T1||/||T2|| : 2.1434
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 157 | | 0.628603 |
| 1 2 | 3 1 | 158 | | 0.357358 |
| 2 1 | 1 4 | 94 | | 0.392675 |
| 2 1 | 1 5 | 125 | | 0.192343 |
| 2 1 | 2 5 | 126 | | -0.191489 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.108243 |
| 2 1 1 1 | 12 14 5 5 | 136 234 | 52794 | 0.090021 |
| 2 1 1 1 | 13 14 5 5 | 137 234 | 52795 | 0.104917 |
| 1 1 2 1 | 35 14 1 5 | 190 234 | 52848 | -0.093344 |
| 4 3 1 1 | 13 5 2 5 | 29 129 | 94367 | -0.111743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8960
Printed all single excitations greater than 0.181245
Printed all double excitations greater than 0.084560
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= 0.374409
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.211165 5.746097
2 0.374684 10.195661
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= 0.374684
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.211164 5.746073
2 0.374679 10.195545
Converged root to diff. 0.000004 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -124.178439806718160
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1170 %
Double Excitation Contribution : 7.8830 %
||T1||/||T2|| : 3.4184
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.892248 |
| 2 1 | 2 5 | 126 | | 0.273988 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.080027 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.057053 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.065382 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.065438 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.077175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9462
Printed all single excitations greater than 0.191955
Printed all double excitations greater than 0.056153
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.4784 %
Double Excitation Contribution : 24.5216 %
||T1||/||T2|| : 1.7544
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 157 | | 0.421052 |
| 1 2 | 3 1 | 158 | | 0.245599 |
| 2 1 | 1 4 | 94 | | -0.649843 |
| 2 1 | 2 4 | 95 | | -0.202352 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.238039 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.129785 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.125325 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.136129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8992
Printed all single excitations greater than 0.173757
Printed all double excitations greater than 0.099039
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.211164
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.211706 5.760806
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.211706
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.211704 5.760767
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -124.341414921554062
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2997 %
Double Excitation Contribution : 7.7003 %
||T1||/||T2|| : 3.4622
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.893010 |
| 2 1 | 2 5 | 126 | | 0.274889 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.079004 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.062731 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.065422 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.077316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9452
Printed all single excitations greater than 0.192146
Printed all double excitations greater than 0.055499
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.378374
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1197098016 3.2574694055
2 0.3408030136 9.2737217423
3 0.3720036878 10.1227352763
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.433409413529702
@@ 2 2 -124.212316201572577
@@ 2 3 -124.181115527346421
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1282 %
Double Excitation Contribution (+/-): 0.1469 % / 0.7249 %
||T1||/||T2|| : 10.6635
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.908657 |
| 2 1 | 2 5 | 126 | | 0.376032 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.024130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.199126
Printed all double excitations greater than 0.018674
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0793 %
Double Excitation Contribution (+/-): 1.7202 % / 6.2006 %
||T1||/||T2|| : 3.4096
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.867062 |
| 2 1 | 2 4 | 95 | | 0.320576 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | -0.072193 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | 0.083366 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.102885 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.059504 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.078669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9418
Printed all single excitations greater than 0.191916
Printed all double excitations greater than 0.056288
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5892 %
Double Excitation Contribution (+/-): 1.0195 % / 4.3912 %
||T1||/||T2|| : 4.1811
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 156 | | -0.196196 |
| 1 2 | 2 1 | 157 | | -0.784266 |
| 1 2 | 3 1 | 158 | | -0.478801 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 14 5 5 | 137 234 | (-) 52795 | 0.059706 |
| 1 1 2 1 | 35 14 1 5 | 190 234 | (-) 52848 | -0.055964 |
| 4 1 3 1 | 11 14 1 5 | 221 234 | (-) 52879 | -0.050511 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.048845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9458
Printed all single excitations greater than 0.194514
Printed all double excitations greater than 0.046522
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= 0.372004
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119716 3.257632
2 0.340904 9.276461
3 0.372044 10.123838
Converged root to diff. -0.000041 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -124.181075000672493
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1289 %
Double Excitation Contribution (+/-): 0.1467 % / 0.7244 %
||T1||/||T2|| : 10.6676
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.908654 |
| 2 1 | 2 5 | 126 | | 0.376047 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.024139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.199127
Printed all double excitations greater than 0.018667
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1336 %
Double Excitation Contribution (+/-): 1.7043 % / 6.1621 %
||T1||/||T2|| : 3.4223
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.867214 |
| 2 1 | 2 4 | 95 | | 0.320617 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | -0.072115 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | 0.082683 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.102134 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.059503 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.078124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9418
Printed all single excitations greater than 0.191973
Printed all double excitations greater than 0.056094
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6217 %
Double Excitation Contribution (+/-): 1.0118 % / 4.3664 %
||T1||/||T2|| : 4.1944
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 156 | | -0.196498 |
| 1 2 | 2 1 | 157 | | -0.784260 |
| 1 2 | 3 1 | 158 | | -0.478628 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 14 5 5 | 137 234 | (-) 52795 | 0.059611 |
| 1 1 2 1 | 35 14 1 5 | 190 234 | (-) 52848 | -0.055843 |
| 4 1 3 1 | 11 14 1 5 | 221 234 | (-) 52879 | -0.050379 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.048346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9457
Printed all single excitations greater than 0.194547
Printed all double excitations greater than 0.046382
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= 0.340904
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119758 3.258774
2 0.341368 9.289096
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= 0.341368
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119758 3.258775
2 0.341370 9.289143
Converged root to diff. -0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -124.211749497007176
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2588 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1342 %
Double Excitation Contribution (+/-): 0.1455 % / 0.7203 %
||T1||/||T2|| : 10.7005
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.908617 |
| 2 1 | 2 5 | 126 | | 0.376181 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.024110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.199132
Printed all double excitations greater than 0.018610
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3910 %
Double Excitation Contribution (+/-): 1.6254 % / 5.9836 %
||T1||/||T2|| : 3.4846
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.867952 |
| 2 1 | 2 4 | 95 | | 0.320920 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | -0.071792 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | 0.079205 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.098606 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.059668 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.075096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9416
Printed all single excitations greater than 0.192240
Printed all double excitations greater than 0.055169
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.119758
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120012 3.265705
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.120012
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120012 3.265705
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -124.433106743440121
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2657 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1652 %
Double Excitation Contribution (+/-): 0.1387 % / 0.6961 %
||T1||/||T2|| : 10.8991
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.908414 |
| 2 1 | 2 5 | 126 | | 0.376944 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.023989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.199163
Printed all double excitations greater than 0.018273
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.407255
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2110470339 5.7428819260
2 0.3741395224 10.1808542924
3 0.3912073634 10.6452938726
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.342072181240567
@@ 3 2 -124.178979692739290
@@ 3 3 -124.161911851698335
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0745 %
Double Excitation Contribution : 7.9255 %
||T1||/||T2|| : 3.4084
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.892059 |
| 3 1 | 2 5 | 126 | | 0.273819 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.080265 |
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.065991 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.057706 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.065451 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.077127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9461
Printed all single excitations greater than 0.191911
Printed all double excitations greater than 0.056305
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1809 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.9564 %
Double Excitation Contribution : 25.0436 %
||T1||/||T2|| : 1.7300
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 173 | | 0.412032 |
| 1 3 | 3 1 | 174 | | 0.240873 |
| 3 1 | 1 4 | 94 | | -0.653130 |
| 3 1 | 2 4 | 95 | | -0.203385 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.133781 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.243016 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.125709 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.136790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8984
Printed all single excitations greater than 0.173155
Printed all double excitations greater than 0.100087
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.0236 %
Double Excitation Contribution : 17.9764 %
||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 3 | 2 1 | 173 | | 0.630318 |
| 1 3 | 3 1 | 174 | | 0.358619 |
| 3 1 | 1 4 | 94 | | 0.388400 |
| 3 1 | 1 5 | 125 | | 0.191344 |
| 3 1 | 2 5 | 126 | | -0.191195 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.108799 |
| 3 1 1 1 | 11 38 4 5 | 104 258 | 58186 | 0.090680 |
| 3 1 1 1 | 12 38 4 5 | 105 258 | 58187 | 0.105587 |
| 1 1 3 1 | 18 38 1 5 | 189 258 | 58271 | -0.094142 |
| 4 1 1 2 | 13 23 5 1 | 77 178 | 101373 | -0.113219 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8960
Printed all single excitations greater than 0.181134
Printed all double excitations greater than 0.084797
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= 0.391207
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.211105 5.744472
2 0.374412 10.188257
3 0.391373 10.649802
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= 0.391373
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.211105 5.744458
2 0.374409 10.188185
3 0.391371 10.649759
Converged root to diff. 0.000002 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -124.161747773627908
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0953 %
Double Excitation Contribution : 7.9047 %
||T1||/||T2|| : 3.4133
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.892158 |
| 3 1 | 2 5 | 126 | | 0.273874 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.080146 |
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.065693 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.057389 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.065444 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.077158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9462
Printed all single excitations greater than 0.191933
Printed all double excitations greater than 0.056231
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.2164 %
Double Excitation Contribution : 24.7836 %
||T1||/||T2|| : 1.7421
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 173 | | 0.416464 |
| 1 3 | 3 1 | 174 | | 0.243256 |
| 3 1 | 1 4 | 94 | | -0.651577 |
| 3 1 | 2 4 | 95 | | -0.202881 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.131798 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.240609 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.125439 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.136441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8989
Printed all single excitations greater than 0.173455
Printed all double excitations greater than 0.099566
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.1242 %
Double Excitation Contribution : 17.8758 %
||T1||/||T2|| : 2.1434
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 173 | | 0.628603 |
| 1 3 | 3 1 | 174 | | 0.357358 |
| 3 1 | 1 4 | 94 | | 0.392675 |
| 3 1 | 1 5 | 125 | | 0.192343 |
| 3 1 | 2 5 | 126 | | -0.191489 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.108243 |
| 3 1 1 1 | 11 38 4 5 | 104 258 | 58186 | 0.090021 |
| 3 1 1 1 | 12 38 4 5 | 105 258 | 58187 | 0.104917 |
| 1 1 3 1 | 18 38 1 5 | 189 258 | 58271 | -0.093344 |
| 4 1 1 2 | 13 23 5 1 | 77 178 | 101373 | -0.111743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8960
Printed all single excitations greater than 0.181245
Printed all double excitations greater than 0.084560
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= 0.374409
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.211165 5.746097
2 0.374684 10.195661
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= 0.374684
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.211164 5.746073
2 0.374679 10.195545
Converged root to diff. 0.000004 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -124.178439806718146
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1170 %
Double Excitation Contribution : 7.8830 %
||T1||/||T2|| : 3.4184
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.892248 |
| 3 1 | 2 5 | 126 | | 0.273988 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.080027 |
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.065382 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.057053 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.065438 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.077175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9462
Printed all single excitations greater than 0.191955
Printed all double excitations greater than 0.056153
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.4784 %
Double Excitation Contribution : 24.5216 %
||T1||/||T2|| : 1.7544
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 173 | | 0.421052 |
| 1 3 | 3 1 | 174 | | 0.245599 |
| 3 1 | 1 4 | 94 | | -0.649843 |
| 3 1 | 2 4 | 95 | | -0.202352 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.129785 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.238039 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.125325 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.136129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8992
Printed all single excitations greater than 0.173757
Printed all double excitations greater than 0.099039
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.211164
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.211706 5.760806
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.211706
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.211704 5.760767
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -124.341414921554062
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2997 %
Double Excitation Contribution : 7.7003 %
||T1||/||T2|| : 3.4622
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.893010 |
| 3 1 | 2 5 | 126 | | 0.274889 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.079004 |
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.062731 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.065422 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.077316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9452
Printed all single excitations greater than 0.192146
Printed all double excitations greater than 0.055499
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.378374
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1197098016 3.2574694055
2 0.3408030136 9.2737217423
3 0.3720036878 10.1227352763
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.433409413529702
@@ 3 2 -124.212316201572577
@@ 3 3 -124.181115527346392
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1282 %
Double Excitation Contribution (+/-): 0.1469 % / 0.7249 %
||T1||/||T2|| : 10.6635
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.908657 |
| 3 1 | 2 5 | 126 | | 0.376032 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.024130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.199126
Printed all double excitations greater than 0.018674
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0793 %
Double Excitation Contribution (+/-): 1.7202 % / 6.2006 %
||T1||/||T2|| : 3.4096
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.867062 |
| 3 1 | 2 4 | 95 | | 0.320576 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | -0.072193 |
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.102885 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.059504 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | -0.083366 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.078669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9418
Printed all single excitations greater than 0.191916
Printed all double excitations greater than 0.056288
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5892 %
Double Excitation Contribution (+/-): 1.0195 % / 4.3912 %
||T1||/||T2|| : 4.1811
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 172 | | -0.196196 |
| 1 3 | 2 1 | 173 | | -0.784266 |
| 1 3 | 3 1 | 174 | | -0.478801 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 38 4 5 | 105 258 | (-) 58187 | 0.059706 |
| 4 1 2 1 | 3 38 1 5 | 158 258 | (-) 58240 | -0.050511 |
| 1 1 3 1 | 18 38 1 5 | 189 258 | (-) 58271 | -0.055964 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.048845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9458
Printed all single excitations greater than 0.194514
Printed all double excitations greater than 0.046522
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= 0.372004
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119716 3.257632
2 0.340904 9.276461
3 0.372044 10.123838
Converged root to diff. -0.000041 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -124.181075000672479
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1289 %
Double Excitation Contribution (+/-): 0.1467 % / 0.7244 %
||T1||/||T2|| : 10.6676
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.908654 |
| 3 1 | 2 5 | 126 | | 0.376047 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.024139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.199127
Printed all double excitations greater than 0.018667
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1336 %
Double Excitation Contribution (+/-): 1.7043 % / 6.1621 %
||T1||/||T2|| : 3.4223
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.867214 |
| 3 1 | 2 4 | 95 | | 0.320617 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | -0.072115 |
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.102134 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.059503 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | -0.082683 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.078124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9418
Printed all single excitations greater than 0.191973
Printed all double excitations greater than 0.056094
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6217 %
Double Excitation Contribution (+/-): 1.0118 % / 4.3664 %
||T1||/||T2|| : 4.1944
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 172 | | -0.196498 |
| 1 3 | 2 1 | 173 | | -0.784260 |
| 1 3 | 3 1 | 174 | | -0.478628 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 38 4 5 | 105 258 | (-) 58187 | 0.059611 |
| 4 1 2 1 | 3 38 1 5 | 158 258 | (-) 58240 | -0.050379 |
| 1 1 3 1 | 18 38 1 5 | 189 258 | (-) 58271 | -0.055843 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.048346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9457
Printed all single excitations greater than 0.194547
Printed all double excitations greater than 0.046382
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= 0.340904
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119758 3.258774
2 0.341368 9.289096
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= 0.341368
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119758 3.258775
2 0.341370 9.289143
Converged root to diff. -0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -124.211749497007176
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2588 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1342 %
Double Excitation Contribution (+/-): 0.1455 % / 0.7203 %
||T1||/||T2|| : 10.7005
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.908617 |
| 3 1 | 2 5 | 126 | | 0.376181 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.024110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.199132
Printed all double excitations greater than 0.018610
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3910 %
Double Excitation Contribution (+/-): 1.6254 % / 5.9836 %
||T1||/||T2|| : 3.4846
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.867952 |
| 3 1 | 2 4 | 95 | | 0.320920 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | -0.071792 |
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.098606 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.059668 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | -0.079205 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.075096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9416
Printed all single excitations greater than 0.192240
Printed all double excitations greater than 0.055169
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.119758
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120012 3.265705
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.120012
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120012 3.265705
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -124.433106743440121
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2657 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1652 %
Double Excitation Contribution (+/-): 0.1387 % / 0.6961 %
||T1||/||T2|| : 10.8991
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.908414 |
| 3 1 | 2 5 | 126 | | 0.376944 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.023989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.199163
Printed all double excitations greater than 0.018273
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 99072
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.416798
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2730526195 7.4301397395
2 0.2763008702 7.5185291371
3 0.3700989194 10.0709038924
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.280066595621037
@@ 4 2 -124.276818344925388
@@ 4 3 -124.183020295713334
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.3437 %
Double Excitation Contribution : 17.6563 %
||T1||/||T2|| : 2.1596
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.604548 |
| 2 3 | 2 1 | 113 | | 0.199823 |
| 3 2 | 1 1 | 81 | | 0.604548 |
| 3 2 | 2 1 | 82 | | 0.199823 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.107349 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.091811 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.102415 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.102415 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.107461 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.107461 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | 0.091811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9398
Printed all single excitations greater than 0.181487
Printed all double excitations greater than 0.084039
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.2414 %
Double Excitation Contribution : 15.7586 %
||T1||/||T2|| : 2.3121
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | -0.611949 |
| 2 3 | 2 1 | 113 | | -0.201120 |
| 3 2 | 1 1 | 81 | | 0.611949 |
| 3 2 | 2 1 | 82 | | 0.201120 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.092871 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.101974 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.101974 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.101974 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.101974 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | -0.092871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9427
Printed all single excitations greater than 0.183566
Printed all double excitations greater than 0.079394
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.8168 %
Double Excitation Contribution : 91.1832 %
||T1||/||T2|| : 0.3110
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.087008 |
| 3 2 | 1 1 | 81 | | 0.087008 |
| 4 1 | 1 5 | 65 | | -0.247032 |
| 4 1 | 2 5 | 66 | | 0.090674 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.820538 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.306553 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.306553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.059386
Printed all double excitations greater than 0.190980
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= 0.370099
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.273727 7.448498
2 0.276935 7.535783
3 0.371186 10.100477
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= 0.371186
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.273710 7.448033
2 0.276919 7.535338
3 0.371161 10.099804
Converged root to diff. 0.000025 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -124.181958235909875
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.6778 %
Double Excitation Contribution : 17.3222 %
||T1||/||T2|| : 2.1847
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.605893 |
| 2 3 | 2 1 | 113 | | 0.199861 |
| 3 2 | 1 1 | 81 | | 0.605893 |
| 3 2 | 2 1 | 82 | | 0.199861 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.106502 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.090993 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.100599 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.100599 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.105724 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.105724 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | 0.090993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9405
Printed all single excitations greater than 0.181855
Printed all double excitations greater than 0.083240
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.5695 %
Double Excitation Contribution : 15.4305 %
||T1||/||T2|| : 2.3411
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | -0.613261 |
| 2 3 | 2 1 | 113 | | -0.201118 |
| 3 2 | 1 1 | 81 | | 0.613261 |
| 3 2 | 2 1 | 82 | | 0.201118 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.092058 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.100044 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.100044 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.100044 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.100044 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | -0.092058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9434
Printed all single excitations greater than 0.183923
Printed all double excitations greater than 0.078563
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.9207 %
Double Excitation Contribution : 91.0793 %
||T1||/||T2|| : 0.3130
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.087337 |
| 3 2 | 1 1 | 81 | | 0.087337 |
| 4 1 | 1 5 | 65 | | -0.248791 |
| 4 1 | 2 5 | 66 | | 0.091032 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.820011 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.306703 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.306703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.059735
Printed all double excitations greater than 0.190871
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= 0.276919
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274944 7.481605
2 0.278079 7.566906
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= 0.278079
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274928 7.481171
2 0.278063 7.566470
Converged root to diff. 0.000016 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.275056535678203
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.2840 %
Double Excitation Contribution : 16.7160 %
||T1||/||T2|| : 2.2321
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.608333 |
| 2 3 | 2 1 | 113 | | 0.199913 |
| 3 2 | 1 1 | 81 | | 0.608333 |
| 3 2 | 2 1 | 82 | | 0.199913 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.105033 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.089468 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.097281 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.097281 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.102541 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.102541 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | 0.089468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9418
Printed all single excitations greater than 0.182520
Printed all double excitations greater than 0.081770
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.1654 %
Double Excitation Contribution : 14.8346 %
||T1||/||T2|| : 2.3960
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | -0.615630 |
| 2 3 | 2 1 | 113 | | -0.201141 |
| 3 2 | 1 1 | 81 | | 0.615630 |
| 3 2 | 2 1 | 82 | | 0.201141 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.090538 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.096525 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.096525 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.096525 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.096525 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | -0.090538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9448
Printed all single excitations greater than 0.184570
Printed all double excitations greater than 0.077032
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.274928
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274968 7.482255
Converged root to diff. -0.000040 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.278151396296209
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.3020 %
Double Excitation Contribution : 16.6980 %
||T1||/||T2|| : 2.2336
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.608400 |
| 2 3 | 2 1 | 113 | | 0.199934 |
| 3 2 | 1 1 | 81 | | 0.608400 |
| 3 2 | 2 1 | 82 | | 0.199934 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.104991 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.089425 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.097178 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.097178 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.102439 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.102439 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | 0.089425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9419
Printed all single excitations greater than 0.182540
Printed all double excitations greater than 0.081726
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 198002
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.400445
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2716873630 7.3929892185
2 0.2736613500 7.4467041387
3 0.3376868093 9.1889255103
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.281431852187069
@@ 4 2 -124.279457865132059
@@ 4 3 -124.215432405853036
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2076 %
Double Excitation Contribution (+/-): 1.6159 % / 4.1765 %
||T1||/||T2|| : 4.0329
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.646201 |
| 2 3 | 2 1 | 113 | | 0.210128 |
| 3 2 | 1 1 | 81 | | 0.646201 |
| 3 2 | 2 1 | 82 | | 0.210128 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.049342 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.049230 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.052155 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.052155 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.049342 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.049230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.194121
Printed all double excitations greater than 0.048135
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0400 %
Double Excitation Contribution (+/-): 1.7035 % / 5.2565 %
||T1||/||T2|| : 3.6562
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | -0.643161 |
| 2 3 | 2 1 | 113 | | -0.210561 |
| 3 2 | 1 1 | 81 | | 0.643161 |
| 3 2 | 2 1 | 82 | | 0.210561 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.077505 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.056011 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.056011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.192914
Printed all double excitations greater than 0.052764
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.9631 %
Double Excitation Contribution (+/-): 6.3717 % / 81.6652 %
||T1||/||T2|| : 0.3686
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | -0.231127 |
| 2 3 | 2 1 | 113 | | -0.071825 |
| 3 2 | 1 1 | 81 | | 0.231127 |
| 3 2 | 2 1 | 82 | | 0.071825 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 5 | 94 125 | (+) 28118 | 0.205200 |
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.752090 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.301895 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.301895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9525
Printed all single excitations greater than 0.069175
Printed all double excitations greater than 0.187656
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= 0.337687
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.272383 7.411923
2 0.274478 7.468938
3 0.339631 9.241817
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= 0.339631
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.272359 7.411259
2 0.274450 7.468169
3 0.339572 9.240235
Converged root to diff. 0.000058 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -124.213546817272615
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3759 %
Double Excitation Contribution (+/-): 1.5738 % / 4.0504 %
||T1||/||T2|| : 4.0964
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.646932 |
| 2 3 | 2 1 | 113 | | 0.209802 |
| 3 2 | 1 1 | 81 | | 0.646932 |
| 3 2 | 2 1 | 82 | | 0.209802 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.048694 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.048644 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.050744 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.050744 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.048694 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.048644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.194294
Printed all double excitations greater than 0.047431
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2447 %
Double Excitation Contribution (+/-): 1.6569 % / 5.0985 %
||T1||/||T2|| : 3.7153
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | -0.644026 |
| 2 3 | 2 1 | 113 | | -0.210292 |
| 3 2 | 1 1 | 81 | | 0.644026 |
| 3 2 | 2 1 | 82 | | 0.210292 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.075921 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.054696 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.054696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.193127
Printed all double excitations greater than 0.051982
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.8958 %
Double Excitation Contribution (+/-): 6.2390 % / 81.8652 %
||T1||/||T2|| : 0.3674
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | -0.230582 |
| 2 3 | 2 1 | 113 | | -0.071199 |
| 3 2 | 1 1 | 81 | | 0.230582 |
| 3 2 | 2 1 | 82 | | 0.071199 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 5 | 94 125 | (+) 28118 | 0.202879 |
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.753679 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.302795 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.302795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9534
Printed all single excitations greater than 0.068980
Printed all double excitations greater than 0.187728
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= 0.274450
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.273028 7.429467
2 0.275233 7.489481
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= 0.275233
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.273036 7.429682
2 0.275220 7.489126
Converged root to diff. 0.000013 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.277898904451533
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5365 %
Double Excitation Contribution (+/-): 1.5341 % / 3.9294 %
||T1||/||T2|| : 4.1597
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.647615 |
| 2 3 | 2 1 | 113 | | 0.209536 |
| 3 2 | 1 1 | 81 | | 0.647615 |
| 3 2 | 2 1 | 82 | | 0.209536 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.048079 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.048043 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.049395 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.049395 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.048079 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.048043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.194460
Printed all double excitations greater than 0.046748
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4367 %
Double Excitation Contribution (+/-): 1.6136 % / 4.9496 %
||T1||/||T2|| : 3.7731
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | -0.644844 |
| 2 3 | 2 1 | 113 | | -0.210019 |
| 3 2 | 1 1 | 81 | | 0.644844 |
| 3 2 | 2 1 | 82 | | 0.210019 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.074472 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.053438 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.053438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.193325
Printed all double excitations greater than 0.051238
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.273036
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.273014 7.429081
Converged root to diff. 0.000022 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.280105513677555
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5365 %
Double Excitation Contribution (+/-): 1.5341 % / 3.9294 %
||T1||/||T2|| : 4.1597
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.647615 |
| 2 3 | 2 1 | 113 | | 0.209536 |
| 3 2 | 1 1 | 81 | | 0.647615 |
| 3 2 | 2 1 | 82 | | 0.209536 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.048079 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.048043 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.049395 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.049395 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.048079 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.048043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.194460
Printed all double excitations greater than 0.046748
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -124.0925597083
Total MP2 energy: -124.5241254060
Total CC2 energy: -124.5344247681
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2635888 | 7.17262 | 57851.062 | 91.18 |
| ^1A1 | 2 | 0.2686725 | 7.31095 | 58966.805 | 89.20 |
| ^1A1 | 3 | 0.3480556 | 9.47107 | 76389.373 | 95.28 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2543223 | 6.92046 | 55817.284 | 96.79 |
| ^3A1 | 2 | 0.2607996 | 7.09672 | 57238.895 | 96.54 |
| ^3A1 | 3 | 0.2669785 | 7.26486 | 58595.015 | 99.18 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2097512 | 5.70762 | 46035.074 | 95.52 |
| ^1B1 | 2 | 0.3817417 | 10.38772 | 83782.609 | 91.89 |
| ^1B1 | 3 | 0.3976150 | 10.81965 | 87266.403 | 92.15 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1110201 | 3.02101 | 24366.089 | 99.53 |
| ^3B1 | 2 | 0.3460094 | 9.41540 | 75940.294 | 97.24 |
| ^3B1 | 3 | 0.3704869 | 10.08146 | 81312.469 | 97.35 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2097512 | 5.70762 | 46035.074 | 95.52 |
| ^1B2 | 2 | 0.3817417 | 10.38772 | 83782.609 | 91.89 |
| ^1B2 | 3 | 0.3976150 | 10.81965 | 87266.403 | 92.15 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1110201 | 3.02101 | 24366.089 | 99.53 |
| ^3B2 | 2 | 0.3460094 | 9.41540 | 75940.294 | 97.24 |
| ^3B2 | 3 | 0.3704869 | 10.08146 | 81312.469 | 97.35 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2635890 | 7.17262 | 57851.107 | 89.55 |
| ^1A2 | 2 | 0.2651417 | 7.21487 | 58191.871 | 90.18 |
| ^1A2 | 3 | 0.4958816 | 13.49362 | 108833.431 | 89.90 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2608004 | 7.09674 | 57239.081 | 96.54 |
| ^3A2 | 2 | 0.2648088 | 7.20581 | 58118.805 | 96.30 |
| ^3A2 | 3 | 0.4965409 | 13.51157 | 108978.139 | 96.05 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.2708359320
2 ^1A1 -124.2657522335
3 ^1A1 -124.1863691736
1 ^3A1 -124.2801025079
2 ^3A1 -124.2736251687
3 ^3A1 -124.2674462312
1 ^1B1 -124.3246735364
2 ^1B1 -124.1526831080
3 ^1B1 -124.1368097780
1 ^3B1 -124.4234046984
2 ^3B1 -124.1884153263
3 ^3B1 -124.1639378946
1 ^1B2 -124.3246735364
2 ^1B2 -124.1526831080
3 ^1B2 -124.1368097780
1 ^3B2 -124.4234046984
2 ^3B2 -124.1884153263
3 ^3B2 -124.1639378946
1 ^1A2 -124.2708357258
2 ^1A2 -124.2692830925
3 ^1A2 -124.0385431670
1 ^3A2 -124.2736243244
2 ^3A2 -124.2696160046
3 ^3A2 -124.0378838260
Total SCF energy: -124.0925597083
Total RSTAR energy: -124.5344247681
Total CCSD energy: -124.5342769128
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2932306 | 7.97921 | 64356.680 | 91.88 |
| ^1A1 | 2 | 0.3128405 | 8.51282 | 68660.546 | 93.01 |
| ^1A1 | 3 | 0.3616741 | 9.84165 | 79378.281 | 91.21 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2716558 | 7.39213 | 59621.549 | 99.01 |
| ^3A1 | 2 | 0.2791859 | 7.59703 | 61274.213 | 97.56 |
| ^3A1 | 3 | 0.2885379 | 7.85152 | 63326.752 | 97.40 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2140223 | 5.82384 | 46972.463 | 93.95 |
| ^1B1 | 2 | 0.3912549 | 10.64659 | 85870.531 | 90.88 |
| ^1B1 | 3 | 0.4072545 | 11.08196 | 89382.036 | 89.87 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1181268 | 3.21439 | 25925.842 | 99.40 |
| ^3B1 | 2 | 0.3562693 | 9.69458 | 78192.077 | 97.25 |
| ^3B1 | 3 | 0.3783744 | 10.29609 | 83043.590 | 97.72 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2140223 | 5.82384 | 46972.463 | 93.95 |
| ^1B2 | 2 | 0.3912549 | 10.64659 | 85870.531 | 90.88 |
| ^1B2 | 3 | 0.4072545 | 11.08196 | 89382.036 | 89.87 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1181268 | 3.21439 | 25925.842 | 99.40 |
| ^3B2 | 2 | 0.3562693 | 9.69458 | 78192.077 | 97.25 |
| ^3B2 | 3 | 0.3783744 | 10.29609 | 83043.590 | 97.72 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2932316 | 7.97924 | 64356.886 | 90.87 |
| ^1A2 | 2 | 0.2959402 | 8.05294 | 64951.370 | 92.63 |
| ^1A2 | 3 | 0.4167983 | 11.34166 | 91476.655 | 14.50 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2885374 | 7.85150 | 63326.640 | 97.40 |
| ^3A2 | 2 | 0.2926961 | 7.96467 | 64239.366 | 96.76 |
| ^3A2 | 3 | 0.4004451 | 10.89667 | 87887.551 | 8.72 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.2410462990
2 ^1A1 -124.2214364452
3 ^1A1 -124.1726028472
1 ^3A1 -124.2626211437
2 ^3A1 -124.2550910549
3 ^3A1 -124.2457389977
1 ^1B1 -124.3202546214
2 ^1B1 -124.1430219821
3 ^1B1 -124.1270223877
1 ^3B1 -124.4161500855
2 ^3B1 -124.1780075927
3 ^3B1 -124.1559024714
1 ^1B2 -124.3202546214
2 ^1B2 -124.1430219821
3 ^1B2 -124.1270223877
1 ^3B2 -124.4161500855
2 ^3B2 -124.1780075927
3 ^3B2 -124.1559024714
1 ^1A2 -124.2410453621
2 ^1A2 -124.2383366923
3 ^1A2 -124.1174785990
1 ^3A2 -124.2457395085
2 ^3A2 -124.2415808238
3 ^3A2 -124.1338317637
Total SCF energy: -124.0925597083
Total RSTAR energy: -124.5342769128
Total CC3 energy: -124.5531192151
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2749656 | 7.48219 | 60347.972 | 85.52 |
| ^1A1 | 2 | 0.2875754 | 7.82533 | 63115.512 | 84.31 |
| ^1A1 | 3 | 0.3507110 | 9.54333 | 76972.161 | 87.82 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2661722 | 7.24291 | 58418.039 | 94.84 |
| ^3A1 | 2 | 0.2673708 | 7.27553 | 58681.097 | 98.43 |
| ^3A1 | 3 | 0.2730370 | 7.42971 | 59924.684 | 94.54 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2117043 | 5.76077 | 46463.721 | 92.30 |
| ^1B1 | 2 | 0.3746794 | 10.19555 | 82232.624 | 75.48 |
| ^1B1 | 3 | 0.3913714 | 10.64976 | 85896.102 | 82.12 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1200125 | 3.26571 | 26339.693 | 99.17 |
| ^3B1 | 2 | 0.3413697 | 9.28914 | 74921.992 | 92.39 |
| ^3B1 | 3 | 0.3720442 | 10.12384 | 81654.266 | 94.62 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2117043 | 5.76077 | 46463.721 | 92.30 |
| ^1B2 | 2 | 0.3746794 | 10.19555 | 82232.624 | 75.48 |
| ^1B2 | 3 | 0.3913714 | 10.64976 | 85896.102 | 82.12 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1200125 | 3.26571 | 26339.693 | 99.17 |
| ^3B2 | 2 | 0.3413697 | 9.28914 | 74921.992 | 92.39 |
| ^3B2 | 3 | 0.3720442 | 10.12384 | 81654.266 | 94.62 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2749678 | 7.48225 | 60348.460 | 83.30 |
| ^1A2 | 2 | 0.2780627 | 7.56647 | 61027.704 | 85.17 |
| ^1A2 | 3 | 0.3711610 | 10.09980 | 81460.418 | 8.92 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2730137 | 7.42908 | 59919.581 | 94.54 |
| ^3A2 | 2 | 0.2752203 | 7.48913 | 60403.876 | 93.44 |
| ^3A2 | 3 | 0.3395724 | 9.24023 | 74527.526 | 11.90 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.2781536213
2 ^1A1 -124.2655437804
3 ^1A1 -124.2024082397
1 ^3A1 -124.2869470413
2 ^3A1 -124.2857484601
3 ^3A1 -124.2800822631
1 ^1B1 -124.3414149216
2 ^1B1 -124.1784398067
3 ^1B1 -124.1617477736
1 ^3B1 -124.4331067434
2 ^3B1 -124.2117494970
3 ^3B1 -124.1810750007
1 ^1B2 -124.3414149216
2 ^1B2 -124.1784398067
3 ^1B2 -124.1617477736
1 ^3B2 -124.4331067434
2 ^3B2 -124.2117494970
3 ^3B2 -124.1810750007
1 ^1A2 -124.2781513963
2 ^1A2 -124.2750565357
3 ^1A2 -124.1819582359
1 ^3A2 -124.2801055137
2 ^3A2 -124.2778989045
3 ^3A2 -124.2135468173
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 105676.868 26577.736
Date and time (Linux) : Wed Jan 22 17:18:58 2020
Host name : nazare070.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 29 hours 21 minutes 24 seconds
Total wall time used in DALTON: 7 hours 23 minutes 0 seconds
Date and time (Linux) : Wed Jan 22 17:18:58 2020
Host name : nazare070.cluster
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