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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 12:42:15 2020
Host name : nazare034.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/BF/QZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=5.0 Atoms=1
B 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 2.100
*******************************************************************
*********** 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 0.77045339 Isotope 1
5 : 0.00000000 0.00000000 -1.32954661 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 -1.3295466052
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.7704533948
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 : 1.111272 0.000000
Max interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr)
between atoms 2 and 1, "F " and "B ".
Min YX interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F B 1.111272
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 8.607659 0.000000 1.000000 0.000000
IC 8.607659 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 58712.72 MHz ( 1.958445 cm-1)
@ Nuclear repulsion energy : 21.428571428571 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 0.28634753 0.72782277 2.42775544
Time used in DERHAM is 0.13 seconds
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% )
HERMIT - Megabytes written: 133.668
Time used in TWOINT is 4.33 seconds
Total CPU time used in HERMIT: 4.64 seconds
Total wall time used in HERMIT: 1.18 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
-26.385885 -7.715483 -1.764054 -0.793330 -0.377956
-0.148392
Huckel EWMO eigenvalues for symmetry : 2
-0.784747 -0.255153
Huckel EWMO eigenvalues for symmetry : 3
-0.784747 -0.255153
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 12:42:16 2020
Host name : nazare034.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 140 | 60 32 32 16
@ Number of basis functions 140 | 60 32 32 16
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 1.16 seconds
WALL time used in FORMSUP is 0.58 seconds
@ 1 -123.882887404 2.41D+00 -1.24D+02 5 1 1 0
Virial theorem: -V/T = 1.997056
@ MULPOP B 0.17; F -0.17;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -124.123767198 5.22D-01 -2.41D-01 5 1 1 0
Virial theorem: -V/T = 1.992572
@ MULPOP B -0.00; F 0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -124.138613262 1.37D-01 -1.48D-02 5 1 1 0
Virial theorem: -V/T = 1.997005
@ MULPOP B -0.04; F 0.04;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -124.140179997 6.32D-02 -1.57D-03 5 1 1 0
Virial theorem: -V/T = 1.995335
@ MULPOP B -0.03; F 0.03;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -124.140400195 1.39D-02 -2.20D-04 5 1 1 0
Virial theorem: -V/T = 1.996112
@ MULPOP B -0.03; F 0.03;
-----------------------------------------------------------------------------
@ 6 -124.140418793 2.19D-03 -1.86D-05 5 1 1 0
Virial theorem: -V/T = 1.995992
@ MULPOP B -0.02; F 0.02;
-----------------------------------------------------------------------------
@ 7 -124.140419226 1.69D-04 -4.34D-07 5 1 1 0
Virial theorem: -V/T = 1.996006
@ MULPOP B -0.02; F 0.02;
-----------------------------------------------------------------------------
@ 8 -124.140419229 2.23D-05 -2.67D-09 5 1 1 0
Virial theorem: -V/T = 1.996006
@ MULPOP B -0.02; F 0.02;
-----------------------------------------------------------------------------
@ 9 -124.140419229 2.67D-06 -5.19D-11 5 1 1 0
Virial theorem: -V/T = 1.996006
@ MULPOP B -0.02; F 0.02;
-----------------------------------------------------------------------------
@ 10 -124.140419229 8.22D-07 -1.56D-12 5 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -124.140419229173 8.22D-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 -26.41086947 -7.66997823 -1.78631571 -0.91846587 -0.38630319
0.11329729 0.15927900 0.35657001 0.37413716 0.46904648
0.54831600 0.63253493 0.91892049 1.06060548 1.18553282
1.19287876 1.20652733 1.37220806 1.46783694 1.95809005
1.99652579 2.19579127 2.41554283 2.42978104 2.74280384
2 B1 -0.80934106 0.09374685 0.24421864 0.44929551 0.64476017
0.74920250 1.20296204 1.21975018 1.47152243 1.52957766
2.08969996 2.50253520 2.81692004 3.33735853 3.80672234
3.94573338 4.08321724 4.61277460 4.78164881 5.07010427
5.32772655
3 B2 -0.80934106 0.09374685 0.24421864 0.44929551 0.64476017
0.74920250 1.20296204 1.21975018 1.47152243 1.52957766
2.08969996 2.50253520 2.81692004 3.33735853 3.80672234
3.94573338 4.08321724 4.61277460 4.78164881 5.07010427
5.32772655
4 A2 0.37413716 1.06060548 1.19287876 1.95809005 2.41554283
3.40077404 3.72237954 3.84593732 5.05754552 5.45903933
5.88582287 11.84036257 12.26909396 14.91734627 15.74572422
31.45066440
E(LUMO) : 0.09374685 au (symmetry 3)
- E(HOMO) : -0.38630319 au (symmetry 1)
------------------------------------------
gap : 0.48005004 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 2.353 0.882
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -124.140419229173
@ Nuclear repulsion: 21.428571428571
@ Electronic energy: -145.568990657744
@ Final gradient norm: 0.000000821937
Date and time (Linux) : Wed Jan 22 12:42:17 2020
Host name : nazare034.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 1.0018 -0.0193 -0.0078 -0.0031 0.0999 0.1116
2 B :s 0.0002 0.0145 0.3144 0.4696 0.7208 0.6087 0.7712
3 B :s -0.0012 -0.0064 0.0225 0.0872 -0.1112 3.5101 3.6721
4 B :s 0.0004 0.0011 -0.1643 -0.2649 0.1496 -2.8865 -4.9759
5 B :s -0.0000 -0.0045 -0.0846 -0.1544 0.2823 -6.7182 -5.3775
6 B :pz 0.0005 0.0305 0.3250 0.4415 -0.5929 -0.2404 -0.0833
7 B :pz -0.0015 -0.0184 -0.0174 0.0285 0.0027 -0.1875 0.6756
8 B :pz 0.0003 -0.0159 -0.1556 -0.2505 0.0715 2.1306 -3.1524
9 B :pz -0.0001 -0.0078 -0.0808 -0.1178 0.0917 -0.9522 1.5551
10 B :dxx 0.0000 -0.0007 -0.0073 -0.0090 0.0078 -0.1381 -0.1557
11 B :dyy 0.0000 -0.0007 -0.0073 -0.0090 0.0078 -0.1381 -0.1557
12 B :dzz -0.0000 -0.0001 0.0142 0.0138 -0.0044 -0.1356 -0.1487
13 B :dxx -0.0001 -0.0021 0.0006 0.0100 -0.0211 1.1147 1.2640
14 B :dyy -0.0001 -0.0021 0.0006 0.0100 -0.0211 1.1147 1.2640
15 B :dzz -0.0003 -0.0035 0.0114 0.0480 -0.0434 1.2936 1.2114
16 B :dxx -0.0000 -0.0003 -0.0015 0.0047 -0.0194 1.2411 1.1443
17 B :dyy -0.0000 -0.0003 -0.0015 0.0047 -0.0194 1.2411 1.1443
18 B :dzz 0.0000 -0.0005 0.0020 0.0038 -0.0379 1.3873 1.1382
19 B :fxxz 0.0000 0.0003 -0.0026 -0.0040 0.0020 -0.0121 0.0172
20 B :fyyz 0.0000 0.0003 -0.0026 -0.0040 0.0020 -0.0121 0.0172
21 B :fzzz 0.0000 0.0005 0.0051 0.0055 -0.0014 0.0008 0.0182
22 B :fxxz -0.0001 0.0002 0.0006 0.0077 0.0019 -0.1547 0.2948
23 B :fyyz -0.0001 0.0002 0.0006 0.0077 0.0019 -0.1547 0.2948
24 B :fzzz -0.0001 -0.0001 0.0045 0.0130 -0.0002 -0.1299 0.3072
25 B :g500 0.0000 0.0000 -0.0005 -0.0007 0.0013 -0.0445 -0.0531
26 B :g500 0.0000 0.0001 -0.0010 -0.0014 0.0026 -0.0890 -0.1062
27 B :g500 -0.0000 -0.0001 -0.0009 -0.0030 0.0027 -0.0992 -0.1006
28 B :g500 0.0000 0.0000 -0.0005 -0.0007 0.0013 -0.0445 -0.0531
29 B :g500 -0.0000 -0.0001 -0.0009 -0.0030 0.0027 -0.0992 -0.1006
30 B :g500 0.0000 0.0000 0.0015 0.0002 0.0005 -0.0509 -0.0465
31 F :s 1.0018 -0.0006 -0.0097 -0.0001 -0.0001 -0.0047 -0.0028
32 F :s 0.0077 0.0039 0.9073 -0.2507 -0.1087 0.1057 -0.1029
33 F :s 0.0003 0.0007 0.0136 0.0008 -0.0085 0.1089 0.0072
34 F :s -0.0023 0.0010 -0.0531 -0.0801 0.0108 0.0457 -0.1758
35 F :s -0.0037 0.0009 -0.0708 -0.1052 0.0152 -1.4263 0.3013
36 F :pz -0.0052 -0.0041 -0.1515 -0.9048 0.1541 0.0873 0.0282
37 F :pz 0.0032 0.0017 -0.0040 -0.0117 0.0046 0.0238 -0.0972
38 F :pz -0.0001 -0.0115 0.0386 0.1161 -0.0248 -0.0852 0.4388
39 F :pz 0.0012 0.0003 0.0267 0.0671 -0.0083 0.5127 -0.2746
46 F :dxx 0.0003 0.0005 0.0046 -0.0087 -0.0018 0.0954 -0.0257
47 F :dyy 0.0003 0.0005 0.0046 -0.0087 -0.0018 0.0954 -0.0257
48 F :dzz 0.0007 0.0022 0.0074 -0.0069 -0.0000 0.0453 -0.0220
52 F :fxxz 0.0002 0.0012 -0.0011 -0.0062 0.0005 0.0161 -0.0441
53 F :fyyz 0.0002 0.0012 -0.0011 -0.0062 0.0005 0.0161 -0.0441
54 F :fzzz 0.0001 0.0008 -0.0024 -0.0075 0.0013 0.0234 -0.0417
Orbital 8 9 10 11 12 13 14
1 B :s -0.1728 0.0000 -0.0936 0.2918 -0.0075 0.2236 0.0000
2 B :s -0.6178 0.0000 -0.2491 0.7534 -0.0232 1.0324 0.0000
3 B :s -4.8438 -0.0000 -4.3163 10.2385 -1.4455 7.9244 -0.0000
4 B :s 13.0280 0.0000 -1.4532 -20.1946 -3.1237 -16.5266 0.0000
5 B :s 3.6347 -0.0000 6.7310 -7.2536 1.9888 -4.0219 -0.0000
6 B :pz -0.0409 0.0000 -0.1458 0.3367 -0.4950 -1.0217 -0.0000
7 B :pz 1.6454 -0.0000 0.2503 0.9110 -3.3152 -1.9299 -0.0000
8 B :pz -1.1781 0.0000 -8.9590 -6.8765 7.3404 5.8696 0.0000
9 B :pz 0.5297 -0.0000 1.1173 1.1901 0.2142 -0.7085 -0.0000
10 B :dxx 0.2255 0.1319 0.1357 -0.4605 -0.0449 -0.3013 0.3247
11 B :dyy 0.2255 -0.1319 0.1357 -0.4605 -0.0449 -0.3013 -0.3247
12 B :dzz 0.1825 -0.0000 0.1886 -0.3306 0.2464 -0.2718 -0.0000
13 B :dxx -1.8495 -0.7570 -1.1578 3.6002 0.2338 2.3851 -2.2510
14 B :dyy -1.8495 0.7570 -1.1578 3.6002 0.2338 2.3851 2.2510
15 B :dzz -0.8233 0.0000 -2.2115 2.8551 -2.4262 2.6286 0.0000
16 B :dxx -1.5388 0.6625 -1.3311 2.4172 -0.5666 1.6482 0.5470
17 B :dyy -1.5388 -0.6625 -1.3311 2.4172 -0.5666 1.6482 -0.5470
18 B :dzz -0.1291 0.0000 -2.9466 2.3593 0.6537 0.6342 0.0000
19 B :fxxz 0.0199 -0.0012 0.0249 0.0245 -0.0231 -0.0669 0.0168
20 B :fyyz 0.0199 0.0012 0.0249 0.0245 -0.0231 -0.0669 -0.0168
21 B :fzzz 0.0504 -0.0000 -0.0183 0.0260 -0.0659 -0.0422 -0.0000
22 B :fxxz 0.4206 0.0164 0.4405 0.4704 -1.0588 -0.8868 -0.1790
23 B :fyyz 0.4206 -0.0164 0.4405 0.4704 -1.0588 -0.8868 0.1790
24 B :fzzz 0.6729 0.0000 0.2193 0.4513 -1.1775 -1.0534 0.0000
25 B :g500 0.0765 0.0633 0.0425 -0.1547 -0.0282 -0.0895 0.1718
26 B :g500 0.1529 0.0000 0.0849 -0.3093 -0.0564 -0.1790 0.0000
27 B :g500 0.0997 0.0641 0.1450 -0.2505 0.1222 -0.1984 0.1673
28 B :g500 0.0765 -0.0633 0.0425 -0.1547 -0.0282 -0.0895 -0.1718
29 B :g500 0.0997 -0.0641 0.1450 -0.2505 0.1222 -0.1984 -0.1673
30 B :g500 0.0438 -0.0000 0.0788 -0.0962 0.1426 -0.1200 -0.0000
31 F :s -0.0228 -0.0000 0.0485 0.0040 -0.0215 0.0319 -0.0000
32 F :s -0.0665 0.0000 0.4628 0.1742 -0.0184 0.1876 -0.0000
33 F :s 0.3710 0.0000 -0.7133 -0.0857 0.1399 -0.3321 0.0000
34 F :s 0.0251 -0.0000 -0.5348 -0.5104 0.6692 -0.3093 -0.0000
35 F :s -7.9771 -0.0000 12.8142 4.2922 2.1672 5.9641 -0.0000
36 F :pz -0.1769 0.0000 0.0257 -0.1219 0.0448 -0.4741 0.0000
37 F :pz -0.1656 -0.0000 0.0354 -0.1832 0.0348 0.3700 -0.0000
38 F :pz 0.9499 -0.0000 -0.4080 0.7976 -0.0700 -1.8620 -0.0000
39 F :pz 2.1131 0.0000 -2.8198 -1.8887 -3.8534 -0.1331 0.0000
40 F :dxx 0.0098 0.0009 -0.0182 -0.0007 0.0071 -0.0108 -0.0042
41 F :dyy 0.0098 -0.0009 -0.0182 -0.0007 0.0071 -0.0108 0.0042
42 F :dzz 0.0057 0.0000 -0.0126 -0.0007 0.0096 -0.0101 0.0000
43 F :dxx 0.0212 0.0027 -0.0496 -0.0049 0.0184 -0.0222 -0.0068
44 F :dyy 0.0212 -0.0027 -0.0496 -0.0049 0.0184 -0.0222 0.0068
45 F :dzz 0.0476 0.0000 -0.0672 -0.0163 -0.0148 -0.0281 0.0000
46 F :dxx 0.3089 0.0085 -0.6872 -0.1725 0.1866 -0.2745 -0.0463
47 F :dyy 0.3089 -0.0085 -0.6872 -0.1725 0.1866 -0.2745 0.0463
48 F :dzz 0.1776 0.0000 -0.4697 -0.1192 0.4059 -0.3956 0.0000
52 F :fxxz -0.0664 0.0006 0.0000 -0.0835 -0.0066 0.1792 -0.0005
53 F :fyyz -0.0664 -0.0006 0.0000 -0.0835 -0.0066 0.1792 0.0005
54 F :fzzz -0.0474 -0.0000 -0.0246 -0.0882 -0.0540 0.1923 -0.0000
56 F :g500 0.0086 0.0000 -0.0148 -0.0006 0.0032 -0.0084 0.0000
57 F :g500 0.0059 0.0000 -0.0124 -0.0025 0.0042 -0.0062 -0.0008
59 F :g500 0.0059 -0.0000 -0.0124 -0.0025 0.0042 -0.0062 0.0008
Orbital 15
1 B :s -0.6222
2 B :s -3.6120
3 B :s -19.2150
4 B :s 31.0568
5 B :s 9.4429
6 B :pz -0.1061
7 B :pz 0.4921
8 B :pz -4.4452
10 B :dxx 0.8295
11 B :dyy 0.8295
12 B :dzz 0.7487
13 B :dxx -6.6952
14 B :dyy -6.6952
15 B :dzz -6.1996
16 B :dxx -3.1342
17 B :dyy -3.1342
18 B :dzz -4.0971
21 B :fzzz -0.0178
22 B :fxxz 0.1820
23 B :fyyz 0.1820
24 B :fzzz 0.1960
25 B :g500 0.2784
26 B :g500 0.5568
27 B :g500 0.5256
28 B :g500 0.2784
29 B :g500 0.5256
30 B :g500 0.2356
31 F :s 0.0757
32 F :s 0.1692
33 F :s -1.0664
34 F :s -1.4839
35 F :s 10.9778
36 F :pz -0.2415
37 F :pz 0.1792
38 F :pz -0.9719
39 F :pz -0.9553
40 F :dxx -0.0273
41 F :dyy -0.0273
42 F :dzz -0.0332
43 F :dxx -0.0759
44 F :dyy -0.0759
45 F :dzz -0.0792
46 F :dxx -1.0024
47 F :dyy -1.0024
48 F :dzz -1.0642
52 F :fxxz 0.0844
53 F :fyyz 0.0844
54 F :fzzz 0.0842
55 F :g500 -0.0107
56 F :g500 -0.0214
57 F :g500 -0.0195
58 F :g500 -0.0107
59 F :g500 -0.0195
60 F :g500 -0.0109
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :px -0.3082 -0.4347 -0.6522 0.0746 1.2010 0.6987 -0.0633
2 B :px 0.0009 -0.3725 0.9367 -0.5506 2.1416 1.3624 0.0152
3 B :px 0.1353 1.7867 -4.5192 2.8518 -8.7866 -7.2487 0.6602
4 B :px 0.0666 -1.1517 1.6247 -0.3879 1.1288 0.1815 0.1376
5 B :dxz -0.0167 0.0141 0.0623 0.2984 -0.0038 0.1546 0.7054
6 B :dxz -0.0484 -0.0628 -0.3335 -1.7407 0.3417 -1.3195 -4.5698
7 B :dxz -0.0060 0.0057 0.2227 1.7946 0.6237 -1.1839 1.6047
8 B :fxxx 0.0006 -0.0113 0.0216 -0.0097 0.0481 0.0276 0.0050
9 B :fxyy 0.0006 -0.0113 0.0216 -0.0097 0.0481 0.0276 0.0050
10 B :fxzz -0.0076 -0.0122 0.0281 -0.0081 0.0740 -0.0044 0.0370
11 B :fxxx -0.0042 -0.1856 0.4303 -0.2635 0.9656 0.6560 -0.0471
12 B :fxyy -0.0042 -0.1856 0.4303 -0.2635 0.9656 0.6560 -0.0471
13 B :fxzz -0.0133 -0.1912 0.4508 -0.1868 1.1165 0.3931 0.2915
14 B :g500 0.0019 0.0055 0.0284 0.1444 -0.0194 0.0995 0.3496
15 B :g500 0.0019 0.0055 0.0284 0.1444 -0.0194 0.0995 0.3496
16 B :g500 -0.0006 0.0032 0.0321 0.1535 0.0067 0.0606 0.3982
17 F :px -0.9210 0.2630 0.1986 -0.3015 0.0304 -0.3180 0.3705
18 F :px -0.0005 0.0090 0.0374 -0.0483 -0.1361 0.5976 -0.2562
19 F :px 0.0183 -0.0466 -0.1628 0.1380 0.6684 -2.7526 1.1049
20 F :px 0.0260 0.1632 0.1793 -0.7943 -1.3749 3.5385 -1.5937
22 F :dxz 0.0054 0.0020 0.0054 -0.0026 -0.0119 0.0011 0.0150
23 F :dxz 0.0129 -0.0143 0.0420 0.0558 0.1431 -0.2694 0.3371
24 F :fxxx -0.0003 0.0007 0.0006 -0.0006 -0.0056 0.0146 -0.0058
25 F :fxyy -0.0003 0.0007 0.0006 -0.0006 -0.0056 0.0146 -0.0058
26 F :fxzz -0.0010 0.0005 0.0006 0.0015 -0.0030 0.0118 -0.0002
27 F :fxxx -0.0017 0.0069 0.0172 -0.0146 -0.0786 0.2908 -0.1109
28 F :fxyy -0.0017 0.0069 0.0172 -0.0146 -0.0786 0.2908 -0.1109
29 F :fxzz -0.0048 0.0088 0.0111 -0.0293 -0.0948 0.3198 -0.1544
Orbital 8 9 10 11
1 B :px 0.0000 -0.0402 1.0206 0.5102
2 B :px -0.0000 0.5370 -2.2712 0.1172
3 B :px -0.0000 0.3977 10.2733 1.5722
4 B :px 0.0000 0.1048 -1.2468 -0.0121
5 B :dxz 0.0000 -0.3038 0.1316 -0.6991
6 B :dxz -0.0000 3.0161 -0.9001 4.0978
7 B :dxz -0.0000 0.7074 0.1352 0.3886
8 B :fxxx -0.0264 0.0206 -0.0707 -0.0033
9 B :fxyy 0.0793 0.0206 -0.0707 -0.0033
10 B :fxzz 0.0000 0.0579 -0.1129 0.0903
11 B :fxxx 0.2177 -0.1498 -1.5057 -0.1747
12 B :fxyy -0.6531 -0.1498 -1.5057 -0.1747
13 B :fxzz 0.0000 1.5803 -1.5689 0.3655
14 B :g500 0.0030 -0.1952 0.0662 -0.3649
15 B :g500 -0.0090 -0.1952 0.0662 -0.3649
16 B :g500 0.0000 -0.0558 0.0351 -0.2655
17 F :px -0.0000 -0.3412 0.1045 -0.5778
18 F :px 0.0000 1.1731 -0.2052 -1.1085
19 F :px -0.0000 -5.1573 0.8686 4.7423
20 F :px 0.0000 -1.4915 -0.0741 -2.5258
21 F :dxz -0.0000 -0.0108 -0.0027 0.0090
22 F :dxz 0.0000 -0.0075 -0.0095 0.0873
23 F :dxz 0.0000 0.7736 -0.2731 1.3432
24 F :fxxx 0.0004 0.0061 -0.0001 -0.0281
25 F :fxyy -0.0011 0.0061 -0.0001 -0.0281
26 F :fxzz 0.0000 0.0143 -0.0001 -0.0239
27 F :fxxx -0.0004 0.4507 -0.0715 -0.5520
28 F :fxyy 0.0012 0.4507 -0.0715 -0.5520
29 F :fxzz -0.0000 0.3604 -0.0418 -0.6253
30 F :g500 0.0001 -0.0060 0.0030 -0.0174
31 F :g500 -0.0003 -0.0060 0.0030 -0.0174
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :py -0.3082 -0.4347 -0.6522 0.0746 1.2010 0.6987 -0.0633
2 B :py 0.0009 -0.3725 0.9367 -0.5506 2.1416 1.3624 0.0152
3 B :py 0.1353 1.7867 -4.5192 2.8518 -8.7866 -7.2487 0.6602
4 B :py 0.0666 -1.1517 1.6247 -0.3879 1.1288 0.1815 0.1376
5 B :dyz -0.0167 0.0141 0.0623 0.2984 -0.0038 0.1546 0.7054
6 B :dyz -0.0484 -0.0628 -0.3335 -1.7407 0.3417 -1.3195 -4.5698
7 B :dyz -0.0060 0.0057 0.2227 1.7946 0.6237 -1.1839 1.6047
8 B :fxxy 0.0006 -0.0113 0.0216 -0.0097 0.0481 0.0276 0.0050
9 B :fyyy 0.0006 -0.0113 0.0216 -0.0097 0.0481 0.0276 0.0050
10 B :fyzz -0.0076 -0.0122 0.0281 -0.0081 0.0740 -0.0044 0.0370
11 B :fxxy -0.0042 -0.1856 0.4303 -0.2635 0.9656 0.6560 -0.0471
12 B :fyyy -0.0042 -0.1856 0.4303 -0.2635 0.9656 0.6560 -0.0471
13 B :fyzz -0.0133 -0.1912 0.4508 -0.1868 1.1165 0.3931 0.2915
14 B :g500 0.0019 0.0055 0.0284 0.1444 -0.0194 0.0995 0.3496
15 B :g500 0.0019 0.0055 0.0284 0.1444 -0.0194 0.0995 0.3496
16 B :g500 -0.0006 0.0032 0.0321 0.1535 0.0067 0.0606 0.3982
17 F :py -0.9210 0.2630 0.1986 -0.3015 0.0304 -0.3180 0.3705
18 F :py -0.0005 0.0090 0.0374 -0.0483 -0.1361 0.5976 -0.2562
19 F :py 0.0183 -0.0466 -0.1628 0.1380 0.6684 -2.7526 1.1049
20 F :py 0.0260 0.1632 0.1793 -0.7943 -1.3749 3.5385 -1.5937
22 F :dyz 0.0054 0.0020 0.0054 -0.0026 -0.0119 0.0011 0.0150
23 F :dyz 0.0129 -0.0143 0.0420 0.0558 0.1431 -0.2694 0.3371
24 F :fxxy -0.0003 0.0007 0.0006 -0.0006 -0.0056 0.0146 -0.0058
25 F :fyyy -0.0003 0.0007 0.0006 -0.0006 -0.0056 0.0146 -0.0058
26 F :fyzz -0.0010 0.0005 0.0006 0.0015 -0.0030 0.0118 -0.0002
27 F :fxxy -0.0017 0.0069 0.0172 -0.0146 -0.0786 0.2908 -0.1109
28 F :fyyy -0.0017 0.0069 0.0172 -0.0146 -0.0786 0.2908 -0.1109
29 F :fyzz -0.0048 0.0088 0.0111 -0.0293 -0.0948 0.3198 -0.1544
Orbital 8 9 10 11
1 B :py 0.0000 -0.0402 1.0206 0.5102
2 B :py 0.0000 0.5370 -2.2712 0.1172
3 B :py -0.0000 0.3977 10.2733 1.5722
4 B :py 0.0000 0.1048 -1.2468 -0.0121
5 B :dyz 0.0000 -0.3038 0.1316 -0.6991
6 B :dyz 0.0000 3.0161 -0.9001 4.0978
7 B :dyz -0.0000 0.7074 0.1352 0.3886
8 B :fxxy 0.0793 0.0206 -0.0707 -0.0033
9 B :fyyy -0.0264 0.0206 -0.0707 -0.0033
10 B :fyzz -0.0000 0.0579 -0.1129 0.0903
11 B :fxxy -0.6531 -0.1498 -1.5057 -0.1747
12 B :fyyy 0.2177 -0.1498 -1.5057 -0.1747
13 B :fyzz 0.0000 1.5803 -1.5689 0.3655
14 B :g500 -0.0090 -0.1952 0.0662 -0.3649
15 B :g500 0.0030 -0.1952 0.0662 -0.3649
16 B :g500 0.0000 -0.0558 0.0351 -0.2655
17 F :py -0.0000 -0.3412 0.1045 -0.5778
18 F :py 0.0000 1.1731 -0.2052 -1.1085
19 F :py -0.0000 -5.1573 0.8686 4.7423
20 F :py 0.0000 -1.4915 -0.0741 -2.5258
21 F :dyz -0.0000 -0.0108 -0.0027 0.0090
22 F :dyz 0.0000 -0.0075 -0.0095 0.0873
23 F :dyz 0.0000 0.7736 -0.2731 1.3432
24 F :fxxy -0.0011 0.0061 -0.0001 -0.0281
25 F :fyyy 0.0004 0.0061 -0.0001 -0.0281
26 F :fyzz 0.0000 0.0143 -0.0001 -0.0239
27 F :fxxy 0.0012 0.4507 -0.0715 -0.5520
28 F :fyyy -0.0004 0.4507 -0.0715 -0.5520
29 F :fyzz -0.0000 0.3604 -0.0418 -0.6253
30 F :g500 -0.0003 -0.0060 0.0030 -0.0174
31 F :g500 0.0001 -0.0060 0.0030 -0.0174
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :dxy 0.2639 -0.6494 0.2933 -0.2103 -1.5981 0.0000 0.1613
2 B :dxy -1.5141 4.5020 -2.0407 1.3882 6.9881 0.0000 -0.8415
3 B :dxy 1.3251 -1.0940 0.4198 -0.0369 -0.8546 0.0000 0.0157
4 B :fxyz -0.0024 -0.0335 -0.1052 -0.0424 -0.0419 0.0000 -0.5628
5 B :fxyz 0.0327 0.3581 0.9391 0.8358 0.0117 -0.0000 -0.0364
6 B :g500 0.1265 -0.3436 0.1520 -0.0984 -0.7273 -0.2886 0.1697
7 B :g500 0.1265 -0.3436 0.1520 -0.0984 -0.7273 0.2886 0.1697
8 B :g500 0.1283 -0.3346 0.1846 -0.0674 -0.7369 -0.0000 -0.5135
9 F :dxy 0.0018 0.0084 0.0081 -0.0004 -0.0014 -0.0000 -0.0246
10 F :dxy 0.0054 0.0135 0.0089 -0.1294 -0.0055 -0.0000 -0.0004
11 F :dxy 0.0170 0.0927 0.0566 -1.3814 0.0289 -0.0000 0.7126
13 F :fxyz 0.0012 0.0010 0.0364 0.0173 0.0102 0.0000 0.1731
14 F :g500 0.0003 -0.0000 -0.0002 0.0280 -0.0013 -0.0009 -0.0224
15 F :g500 0.0003 -0.0000 -0.0002 0.0280 -0.0013 0.0009 -0.0224
16 F :g500 0.0001 0.0016 0.0007 0.0255 -0.0010 0.0000 0.0013
Orbital 8 9 10
1 B :dxy 0.0104 0.3577 0.0330
2 B :dxy 0.0637 5.3323 -1.4140
3 B :dxy 0.0231 -0.5028 0.0573
4 B :fxyz -0.8598 0.0302 0.2849
5 B :fxyz 0.6823 -0.0409 -0.2995
6 B :g500 -0.0676 -0.6810 0.1455
7 B :g500 -0.0676 -0.6810 0.1455
8 B :g500 0.5358 -0.6668 0.2447
9 F :dxy -0.0080 -0.0311 -0.2333
10 F :dxy -0.0250 -0.0120 0.0153
11 F :dxy -0.4747 0.1265 0.8212
12 F :fxyz -0.0231 -0.0006 -0.0053
13 F :fxyz 0.2484 -0.0004 0.0807
14 F :g500 -0.0044 -0.0208 -0.1475
15 F :g500 -0.0044 -0.0208 -0.1475
16 F :g500 -0.0185 -0.0113 -0.1499
Total CPU time used in SIRIUS : 2.45 seconds
Total wall time used in SIRIUS : 0.91 seconds
Date and time (Linux) : Wed Jan 22 12:42:17 2020
Host name : nazare034.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.4109
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.6700
In total frozen-core per symmetry-class: 2 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 227
Number of t2 amplitudes : 59043
Total number of amplitudes in ccsd : 59270
Iter. 1: Coupled cluster MP2 energy : -124.4876370783979667
Iter. 1: Coupled cluster CC2 energy : -124.4875006814814924
Iter. 2: Coupled cluster CC2 energy : -124.4906794038250410
Iter. 3: Coupled cluster CC2 energy : -124.4914816216141418
Iter. 4: Coupled cluster CC2 energy : -124.4913964262734822
Iter. 5: Coupled cluster CC2 energy : -124.4913948654985916
Iter. 6: Coupled cluster CC2 energy : -124.4914015171698054
Iter. 7: Coupled cluster CC2 energy : -124.4914019190280641
Iter. 8: Coupled cluster CC2 energy : -124.4914017835341014
Iter. 9: Coupled cluster CC2 energy : -124.4914017949234761
Iter. 10: Coupled cluster CC2 energy : -124.4914018035786398
CC2 energy converged to within 0.10D-07 is -124.491401803579
Final 2-norm of the CC vector function: 3.57374245D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1404192292
Total MP2 energy: -124.4876370784
Total CC2 energy: -124.4914018036
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59270
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.111
Start vector guessed from diagonal
... selected element no.112
Start vector guessed from diagonal
... selected element no.113
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3135229645 8.5313938456
2 0.3541133290 9.6359138488
3 0.5135607544 13.9746990045
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.177878839081146
@@ 1 2 -124.137288474596758
@@ 1 3 -123.977841049129083
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2370 %
Double Excitation Contribution : 2.7630 %
||T1||/||T2|| : 5.9323
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.944855 |
| 1 1 | 2 3 | 112 | | -0.235329 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | 0.081442 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.038942 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | 0.048965 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.035649 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.035649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.197218
Printed all double excitations greater than 0.033245
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4519 %
Double Excitation Contribution : 2.5481 %
||T1||/||T2|| : 6.1842
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.255056 |
| 1 1 | 2 3 | 112 | | 0.945377 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.071485 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.070848 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | 0.039161 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | -0.036779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.197435
Printed all double excitations greater than 0.031926
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0088 %
Double Excitation Contribution : 2.9912 %
||T1||/||T2|| : 5.6949
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 113 | | 0.955880 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.047228 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | 0.055810 |
| 1 1 1 1 | 5 3 3 3 | 115 113 | 6668 | 0.039685 |
| 1 1 1 1 | 6 3 3 3 | 116 113 | 6783 | -0.037857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.196986
Printed all double excitations greater than 0.034590
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118313
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.111
Start vector guessed from diagonal
... selected element no.112
Start vector guessed from diagonal
... selected element no.113
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2818852956 7.6704890830
2 0.3220602381 8.7637048777
3 0.4756709664 12.9436654245
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.209516507930658
@@ 1 2 -124.169341565479556
@@ 1 3 -124.015730837170466
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4519 %
Double Excitation Contribution (+/-): 0.1157 % / 0.4324 %
||T1||/||T2|| : 13.4697
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.946518 |
| 1 1 | 3 3 | 113 | | 0.233334 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.022386 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.019783 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | 0.018320 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | 0.017510 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.015540 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.015540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.199451
Printed all double excitations greater than 0.014807
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5481 %
Double Excitation Contribution (+/-): 0.0660 % / 0.3859 %
||T1||/||T2|| : 14.8424
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 112 | | 0.968733 |
| 1 1 | 6 3 | 116 | | -0.201818 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.030454 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.015794 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | 0.015109 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | -0.020550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.199548
Printed all double excitations greater than 0.013444
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2813 %
Double Excitation Contribution (+/-): 0.1535 % / 0.5652 %
||T1||/||T2|| : 11.7531
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | -0.255816 |
| 1 1 | 3 3 | 113 | | 0.904747 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.017458 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | -0.038703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9412
Printed all single excitations greater than 0.199280
Printed all double excitations greater than 0.016955
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no. 64
Start vector guessed from diagonal
... selected element no. 65
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2526704433 6.8755125115
2 0.3817436814 10.3877739836
3 0.5735367823 15.6067297418
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.238731360263927
@@ 2 2 -124.109658122204621
@@ 2 3 -123.917865021273769
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0332 %
Double Excitation Contribution : 2.9668 %
||T1||/||T2|| : 5.7189
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.915936 |
| 2 1 | 2 3 | 64 | | 0.339983 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.061386 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.051112 |
| 2 1 1 1 | 22 32 3 2 | 84 87 | 14188 | -0.037379 |
| 4 3 1 1 | 15 18 2 2 | 31 49 | 42539 | -0.037379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.197011
Printed all double excitations greater than 0.034449
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9981 %
Double Excitation Contribution : 3.0019 %
||T1||/||T2|| : 5.6844
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | -0.345911 |
| 2 1 | 2 3 | 64 | | 0.898314 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.081255 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.072544 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.043374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.196975
Printed all double excitations greater than 0.034652
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3581 %
Double Excitation Contribution : 3.6419 %
||T1||/||T2|| : 5.1438
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 3 | 65 | | 0.965674 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.040923 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.060364 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.039974 |
| 2 1 1 1 | 12 35 2 2 | 43 90 | 14639 | 0.063731 |
| 2 1 1 1 | 13 35 2 2 | 44 90 | 14640 | 0.057173 |
| 2 1 1 1 | 16 35 2 2 | 47 90 | 14643 | 0.044892 |
| 2 1 1 1 | 17 35 2 2 | 48 90 | 14644 | -0.040563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.196324
Printed all double excitations greater than 0.038167
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no. 64
Start vector guessed from diagonal
... selected element no. 65
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1483200742 4.0359945260
2 0.3620863069 9.8528696140
3 0.5645301949 15.3616480322
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.343081729346451
@@ 2 2 -124.129315496686203
@@ 2 3 -123.926871608656185
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6971 %
Double Excitation Contribution (+/-): 0.0618 % / 0.2411 %
||T1||/||T2|| : 18.1409
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.805792 |
| 2 1 | 2 3 | 64 | | 0.573203 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.015510 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.011243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.199697
Printed all double excitations greater than 0.011008
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3743 %
Double Excitation Contribution (+/-): 0.0911 % / 0.5346 %
||T1||/||T2|| : 12.6019
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | -0.580224 |
| 2 1 | 2 3 | 64 | | 0.786533 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.018283 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.016297 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.016411 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | -0.029498 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.019803 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | -0.017072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.199373
Printed all double excitations greater than 0.015821
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3812 %
Double Excitation Contribution (+/-): 0.1135 % / 0.5054 %
||T1||/||T2|| : 12.6727
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 3 | 65 | | 0.974106 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | -0.027545 |
| 2 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | -0.021031 |
| 2 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | -0.017053 |
| 2 1 1 1 | 16 35 2 2 | 47 90 | (-) 14643 | -0.016735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.199380
Printed all double excitations greater than 0.015733
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no. 64
Start vector guessed from diagonal
... selected element no. 65
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2526704433 6.8755125115
2 0.3817436814 10.3877739836
3 0.5735367823 15.6067297418
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.238731360263941
@@ 3 2 -124.109658122204451
@@ 3 3 -123.917865021273826
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0332 %
Double Excitation Contribution : 2.9668 %
||T1||/||T2|| : 5.7189
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.915936 |
| 3 1 | 2 3 | 64 | | 0.339983 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.061386 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.051112 |
| 3 1 1 1 | 22 32 3 2 | 84 87 | 14188 | 0.037379 |
| 4 2 1 1 | 15 18 2 2 | 31 49 | 42539 | -0.037379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.197011
Printed all double excitations greater than 0.034449
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9981 %
Double Excitation Contribution : 3.0019 %
||T1||/||T2|| : 5.6844
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | -0.345911 |
| 3 1 | 2 3 | 64 | | 0.898314 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.081255 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.072544 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.043374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.196975
Printed all double excitations greater than 0.034652
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3581 %
Double Excitation Contribution : 3.6419 %
||T1||/||T2|| : 5.1438
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 3 | 65 | | 0.965674 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.040923 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.060364 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.039974 |
| 3 1 1 1 | 12 35 2 2 | 43 90 | 14639 | 0.063731 |
| 3 1 1 1 | 13 35 2 2 | 44 90 | 14640 | 0.057173 |
| 3 1 1 1 | 16 35 2 2 | 47 90 | 14643 | 0.044892 |
| 3 1 1 1 | 17 35 2 2 | 48 90 | 14644 | -0.040563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.196324
Printed all double excitations greater than 0.038167
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no. 64
Start vector guessed from diagonal
... selected element no. 65
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1483200742 4.0359945260
2 0.3620863069 9.8528696140
3 0.5645301949 15.3616480322
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.343081729346466
@@ 3 2 -124.129315496686075
@@ 3 3 -123.926871608656228
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6971 %
Double Excitation Contribution (+/-): 0.0618 % / 0.2411 %
||T1||/||T2|| : 18.1409
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.805792 |
| 3 1 | 2 3 | 64 | | 0.573203 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.015510 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.011243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.199697
Printed all double excitations greater than 0.011008
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3743 %
Double Excitation Contribution (+/-): 0.0911 % / 0.5346 %
||T1||/||T2|| : 12.6019
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | -0.580224 |
| 3 1 | 2 3 | 64 | | 0.786533 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.018283 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.016297 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.016411 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | -0.029498 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.019803 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | -0.017072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.199373
Printed all double excitations greater than 0.015821
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3812 %
Double Excitation Contribution (+/-): 0.1135 % / 0.5054 %
||T1||/||T2|| : 12.6727
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 3 | 65 | | 0.974106 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | -0.027545 |
| 3 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | -0.021031 |
| 3 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | -0.017053 |
| 3 1 1 1 | 16 35 2 2 | 47 90 | (-) 14643 | -0.016735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.199380
Printed all double excitations greater than 0.015733
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 51976
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 49
Start vector guessed from diagonal
... selected element no. 80
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4991023920 13.5812669486
2 0.5352521833 14.5649528097
3 0.5364468323 14.5974608633
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.992299411586345
@@ 4 2 -123.956149620253626
@@ 4 3 -123.954954971229341
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6305 %
Double Excitation Contribution : 4.3695 %
||T1||/||T2|| : 4.6782
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 33 | | 0.973841 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.108683 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.052159 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.052159 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | 0.075307 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | 0.043262 |
| 4 1 1 1 | 7 13 1 2 | 7 68 | 34273 | 0.059199 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | 34275 | 0.042454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.195582
Printed all double excitations greater than 0.041807
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8712 %
Double Excitation Contribution : 5.1288 %
||T1||/||T2|| : 4.3009
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | -0.584561 |
| 2 3 | 2 1 | 81 | | -0.342330 |
| 3 2 | 1 1 | 49 | | 0.584561 |
| 3 2 | 2 1 | 50 | | 0.342330 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.045935 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.045935 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.045935 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.045935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.194804
Printed all double excitations greater than 0.045294
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3782 %
Double Excitation Contribution : 5.6218 %
||T1||/||T2|| : 4.0973
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.584753 |
| 2 3 | 2 1 | 81 | | 0.339705 |
| 3 2 | 1 1 | 49 | | 0.584753 |
| 3 2 | 2 1 | 50 | | 0.339705 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.052983 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.047627 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.047627 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.052983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.194297
Printed all double excitations greater than 0.047421
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 103842
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 49
Start vector guessed from diagonal
... selected element no. 80
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4860041351 13.2248452470
2 0.5247740359 14.2798279144
3 0.5345053084 14.5446293099
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.005397668510923
@@ 4 2 -123.966627767674424
@@ 4 3 -123.956896495148968
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2248 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4167 %
Double Excitation Contribution (+/-): 0.1115 % / 0.4717 %
||T1||/||T2|| : 13.0554
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 33 | | 0.944965 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | -0.026891 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.018735 |
| 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | -0.016987 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | -0.016966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9458
Printed all single excitations greater than 0.199416
Printed all double excitations greater than 0.015275
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4554 %
Double Excitation Contribution (+/-): 0.3961 % / 1.1485 %
||T1||/||T2|| : 7.9839
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.561265 |
| 2 3 | 2 1 | 81 | | 0.340046 |
| 3 2 | 1 1 | 49 | | 0.561265 |
| 3 2 | 2 1 | 50 | | 0.340046 |
| 4 1 | 1 3 | 33 | | -0.290688 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.005355 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.005355 |
| 4 2 2 1 | 3 1 1 3 | 96 63 | (-) 10264 | 0.005196 |
| 4 2 2 1 | 4 1 1 3 | 97 63 | (-) 10265 | 0.005816 |
| 4 2 2 1 | 4 2 1 3 | 97 64 | (-) 10429 | 0.005170 |
| 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | -0.010363 |
| 1 2 3 1 | 40 2 1 3 | 149 64 | (-) 10481 | -0.007860 |
| 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | 0.010363 |
| 3 1 1 2 | 2 1 3 1 | 64 94 | (-) 15316 | 0.007860 |
| 3 1 1 2 | 1 19 3 1 | 63 112 | (-) 18267 | -0.005196 |
| 3 1 1 2 | 1 20 3 1 | 63 113 | (-) 18431 | 0.005816 |
| 3 1 1 2 | 2 20 3 1 | 64 113 | (-) 18432 | 0.005170 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.008771 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | 0.006150 |
| 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | 0.005441 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.005444 |
| 4 1 1 1 | 11 45 1 2 | 11 100 | (+) 37797 | 0.005634 |
| 4 1 1 1 | 11 45 1 2 | 11 100 | (-) 37797 | -0.006302 |
| 4 1 1 1 | 2 45 2 2 | 18 100 | (+) 37804 | 0.005428 |
| 4 1 1 1 | 2 45 2 2 | 18 100 | (-) 37804 | -0.006750 |
| 4 1 1 1 | 7 46 1 2 | 7 101 | (+) 37903 | -0.005734 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | -0.008913 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | 0.005634 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | (+) 37907 | -0.005188 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | (-) 37907 | 0.006053 |
| 4 1 1 1 | 12 46 1 2 | 12 101 | (+) 37908 | -0.006836 |
| 4 1 1 1 | 12 46 1 2 | 12 101 | (-) 37908 | 0.006362 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | -0.007564 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | 0.006185 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | (+) 38130 | -0.007293 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | (-) 38130 | 0.007834 |
| 4 1 1 1 | 16 48 1 2 | 16 103 | (+) 38132 | -0.007215 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | (+) 38134 | -0.005534 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | (-) 38134 | 0.006036 |
| 4 1 1 1 | 5 48 2 2 | 21 103 | (+) 38137 | -0.006351 |
| 4 1 1 1 | 8 54 1 3 | 8 164 | (+) 44834 | 0.005634 |
| 4 1 1 1 | 8 54 1 3 | 8 164 | (-) 44834 | -0.006302 |
| 4 1 1 1 | 15 54 1 3 | 15 164 | (+) 44841 | 0.005428 |
| 4 1 1 1 | 15 54 1 3 | 15 164 | (-) 44841 | -0.006750 |
| 4 1 1 1 | 4 55 1 3 | 4 165 | (+) 44940 | -0.005734 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | -0.008913 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | 0.005634 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | (+) 44944 | -0.005188 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | (-) 44944 | 0.006053 |
| 4 1 1 1 | 9 55 1 3 | 9 165 | (+) 44945 | -0.006836 |
| 4 1 1 1 | 9 55 1 3 | 9 165 | (-) 44945 | 0.006362 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | -0.007564 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | 0.006185 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | (+) 37848 | -0.005462 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | (-) 37848 | 0.005778 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (+) 37850 | 0.007042 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | -0.008259 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (+) 37855 | 0.011046 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | -0.011999 |
| 3 1 2 1 | 23 45 1 2 | 71 100 | (+) 37857 | 0.005214 |
| 3 1 2 1 | 23 45 1 2 | 71 100 | (-) 37857 | -0.005331 |
| 3 1 2 1 | 29 45 1 2 | 77 100 | (+) 37863 | -0.006802 |
| 3 1 2 1 | 29 45 1 2 | 77 100 | (-) 37863 | 0.007227 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.021035 |
| 3 1 2 1 | 15 46 1 2 | 63 101 | (-) 37959 | 0.014700 |
| 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | -0.014986 |
| 3 1 2 1 | 18 46 1 2 | 66 101 | (-) 37962 | -0.012887 |
| 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | 0.007687 |
| 3 1 2 1 | 23 46 1 2 | 71 101 | (-) 37967 | -0.005700 |
| 3 1 2 1 | 28 47 1 2 | 76 102 | (+) 38082 | 0.005738 |
| 3 1 2 1 | 28 47 1 2 | 76 102 | (-) 38082 | -0.006979 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | 0.011113 |
| 3 1 2 1 | 22 48 1 2 | 70 103 | (-) 38186 | 0.009925 |
| 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | -0.007553 |
| 3 1 2 1 | 25 48 1 2 | 73 103 | (-) 38189 | -0.006824 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | (+) 44885 | -0.005462 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | (-) 44885 | 0.005778 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (+) 44887 | 0.007042 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | -0.008259 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (+) 44892 | 0.011046 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | -0.011999 |
| 3 1 2 1 | 20 54 1 3 | 68 164 | (+) 44894 | 0.005214 |
| 3 1 2 1 | 20 54 1 3 | 68 164 | (-) 44894 | -0.005331 |
| 3 1 2 1 | 26 54 1 3 | 74 164 | (+) 44900 | -0.006802 |
| 3 1 2 1 | 26 54 1 3 | 74 164 | (-) 44900 | 0.007227 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.018477 |
| 3 1 2 1 | 12 55 1 3 | 60 165 | (-) 44996 | 0.013406 |
| 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | -0.013148 |
| 3 1 2 1 | 15 55 1 3 | 63 165 | (-) 44999 | -0.010774 |
| 3 1 2 1 | 16 55 1 3 | 64 165 | (-) 45000 | 0.006994 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.018477 |
| 2 1 3 1 | 15 46 1 2 | 94 101 | (-) 37990 | 0.013406 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | 0.011983 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | -0.013148 |
| 2 1 3 1 | 18 46 1 2 | 97 101 | (+) 37993 | 0.009721 |
| 2 1 3 1 | 18 46 1 2 | 97 101 | (-) 37993 | -0.010774 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | (+) 37994 | -0.008184 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | (-) 37994 | 0.006994 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | 0.010032 |
| 2 1 3 1 | 22 48 1 2 | 101 103 | (-) 38217 | 0.009994 |
| 2 1 3 1 | 23 48 1 2 | 102 103 | (+) 38218 | 0.005803 |
| 2 1 3 1 | 23 48 1 2 | 102 103 | (-) 38218 | -0.006548 |
| 2 1 3 1 | 25 48 1 2 | 104 103 | (-) 38220 | -0.005812 |
| 2 1 3 1 | 26 48 1 2 | 105 103 | (+) 38221 | -0.005334 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.021035 |
| 2 1 3 1 | 12 55 1 3 | 91 165 | (-) 45027 | 0.014700 |
| 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | -0.014986 |
| 2 1 3 1 | 15 55 1 3 | 94 165 | (-) 45030 | -0.012887 |
| 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | 0.007687 |
| 2 1 3 1 | 20 55 1 3 | 99 165 | (-) 45035 | -0.005700 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | (+) 45167 | -0.007293 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | (-) 45167 | 0.007834 |
| 4 2 1 2 | 13 2 1 1 | 13 167 | (+) 45169 | -0.007215 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | (+) 45171 | -0.005534 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | (-) 45171 | 0.006036 |
| 4 2 1 2 | 2 2 2 1 | 18 167 | (+) 45174 | -0.006351 |
| 3 2 2 2 | 25 1 1 1 | 73 166 | (+) 45119 | 0.005738 |
| 3 2 2 2 | 25 1 1 1 | 73 166 | (-) 45119 | -0.006979 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | 0.010032 |
| 3 2 2 2 | 19 2 1 1 | 67 167 | (-) 45223 | 0.009994 |
| 3 2 2 2 | 20 2 1 1 | 68 167 | (-) 45224 | -0.006548 |
| 3 2 2 2 | 22 2 1 1 | 70 167 | (-) 45226 | -0.005812 |
| 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | -0.011983 |
| 3 2 2 2 | 26 4 1 1 | 74 169 | (+) 45450 | -0.005803 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | 0.011113 |
| 2 2 3 2 | 19 2 1 1 | 98 167 | (-) 45254 | 0.009925 |
| 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | -0.007553 |
| 2 2 3 2 | 22 2 1 1 | 101 167 | (-) 45257 | -0.006824 |
| 2 2 3 2 | 8 8 1 1 | 87 173 | (+) 45903 | -0.009721 |
| 2 2 3 2 | 15 10 1 1 | 94 175 | (+) 46130 | 0.008184 |
| 2 2 3 2 | 16 10 1 1 | 95 175 | (+) 46131 | 0.005334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.198449
Printed all double excitations greater than 0.004971
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1609 %
Double Excitation Contribution (+/-): 0.4636 % / 1.3755 %
||T1||/||T2|| : 7.3057
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.595196 |
| 2 3 | 2 1 | 81 | | 0.347080 |
| 3 2 | 1 1 | 49 | | -0.595196 |
| 3 2 | 2 1 | 50 | | -0.347080 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.005604 |
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.014508 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.009564 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.009564 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | 0.005957 |
| 4 2 2 1 | 4 1 1 3 | 97 63 | (-) 10265 | -0.006961 |
| 4 2 2 1 | 4 2 1 3 | 97 64 | (-) 10429 | -0.005692 |
| 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | -0.006961 |
| 1 2 3 1 | 40 2 1 3 | 149 64 | (-) 10481 | -0.005692 |
| 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | -0.006961 |
| 3 1 1 2 | 2 1 3 1 | 64 94 | (-) 15316 | -0.005692 |
| 3 1 1 2 | 1 20 3 1 | 63 113 | (-) 18431 | 0.006961 |
| 3 1 1 2 | 2 20 3 1 | 64 113 | (-) 18432 | 0.005692 |
| 4 1 1 1 | 11 45 1 2 | 11 100 | (+) 37797 | -0.006041 |
| 4 1 1 1 | 11 45 1 2 | 11 100 | (-) 37797 | 0.006760 |
| 4 1 1 1 | 2 45 2 2 | 18 100 | (+) 37804 | -0.005803 |
| 4 1 1 1 | 2 45 2 2 | 18 100 | (-) 37804 | 0.007218 |
| 4 1 1 1 | 7 46 1 2 | 7 101 | (+) 37903 | 0.006460 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | -0.005579 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | 0.009874 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | -0.006370 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | (+) 37907 | 0.006016 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | (-) 37907 | -0.006590 |
| 4 1 1 1 | 12 46 1 2 | 12 101 | (+) 37908 | 0.007696 |
| 4 1 1 1 | 12 46 1 2 | 12 101 | (-) 37908 | -0.007016 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | 0.008239 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | -0.006718 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | (+) 38130 | 0.007670 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | (-) 38130 | -0.008282 |
| 4 1 1 1 | 16 48 1 2 | 16 103 | (+) 38132 | 0.007574 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | (+) 38134 | 0.005787 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | (-) 38134 | -0.006342 |
| 4 1 1 1 | 5 48 2 2 | 21 103 | (+) 38137 | 0.006684 |
| 4 1 1 1 | 8 54 1 3 | 8 164 | (+) 44834 | 0.006041 |
| 4 1 1 1 | 8 54 1 3 | 8 164 | (-) 44834 | -0.006760 |
| 4 1 1 1 | 15 54 1 3 | 15 164 | (+) 44841 | 0.005803 |
| 4 1 1 1 | 15 54 1 3 | 15 164 | (-) 44841 | -0.007218 |
| 4 1 1 1 | 4 55 1 3 | 4 165 | (+) 44940 | -0.006460 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | 0.005579 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | -0.009874 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | 0.006370 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | (+) 44944 | -0.006016 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | (-) 44944 | 0.006590 |
| 4 1 1 1 | 9 55 1 3 | 9 165 | (+) 44945 | -0.007696 |
| 4 1 1 1 | 9 55 1 3 | 9 165 | (-) 44945 | 0.007016 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | -0.008239 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | 0.006718 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | (+) 37848 | 0.005875 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | (-) 37848 | -0.006229 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (+) 37850 | -0.007609 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | 0.008901 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (+) 37855 | -0.011870 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | 0.012869 |
| 3 1 2 1 | 23 45 1 2 | 71 100 | (+) 37857 | -0.005562 |
| 3 1 2 1 | 23 45 1 2 | 71 100 | (-) 37857 | 0.005694 |
| 3 1 2 1 | 29 45 1 2 | 77 100 | (+) 37863 | 0.007289 |
| 3 1 2 1 | 29 45 1 2 | 77 100 | (-) 37863 | -0.007738 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.026092 |
| 3 1 2 1 | 15 46 1 2 | 63 101 | (-) 37959 | -0.017590 |
| 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | 0.016546 |
| 3 1 2 1 | 18 46 1 2 | 66 101 | (-) 37962 | 0.014039 |
| 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | -0.008327 |
| 3 1 2 1 | 23 46 1 2 | 71 101 | (-) 37967 | 0.006130 |
| 3 1 2 1 | 28 47 1 2 | 76 102 | (+) 38082 | -0.005919 |
| 3 1 2 1 | 28 47 1 2 | 76 102 | (-) 38082 | 0.007196 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | -0.013663 |
| 3 1 2 1 | 22 48 1 2 | 70 103 | (-) 38186 | -0.011454 |
| 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | 0.008060 |
| 3 1 2 1 | 25 48 1 2 | 73 103 | (-) 38189 | 0.007163 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | (+) 44885 | -0.005875 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | (-) 44885 | 0.006229 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (+) 44887 | 0.007609 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | -0.008901 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (+) 44892 | 0.011870 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | -0.012869 |
| 3 1 2 1 | 20 54 1 3 | 68 164 | (+) 44894 | 0.005562 |
| 3 1 2 1 | 20 54 1 3 | 68 164 | (-) 44894 | -0.005694 |
| 3 1 2 1 | 26 54 1 3 | 74 164 | (+) 44900 | -0.007289 |
| 3 1 2 1 | 26 54 1 3 | 74 164 | (-) 44900 | 0.007738 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.020646 |
| 3 1 2 1 | 12 55 1 3 | 60 165 | (-) 44996 | 0.015109 |
| 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | -0.014144 |
| 3 1 2 1 | 15 55 1 3 | 63 165 | (-) 44999 | -0.011397 |
| 3 1 2 1 | 16 55 1 3 | 64 165 | (-) 45000 | 0.007277 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.020646 |
| 2 1 3 1 | 15 46 1 2 | 94 101 | (-) 37990 | -0.015109 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | -0.013534 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | 0.014144 |
| 2 1 3 1 | 18 46 1 2 | 97 101 | (+) 37993 | -0.010667 |
| 2 1 3 1 | 18 46 1 2 | 97 101 | (-) 37993 | 0.011397 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | (+) 37994 | 0.009214 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | (-) 37994 | -0.007277 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | -0.011183 |
| 2 1 3 1 | 22 48 1 2 | 101 103 | (-) 38217 | -0.011641 |
| 2 1 3 1 | 23 48 1 2 | 102 103 | (+) 38218 | -0.006333 |
| 2 1 3 1 | 23 48 1 2 | 102 103 | (-) 38218 | 0.006771 |
| 2 1 3 1 | 25 48 1 2 | 104 103 | (-) 38220 | 0.006157 |
| 2 1 3 1 | 26 48 1 2 | 105 103 | (+) 38221 | 0.005948 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.026092 |
| 2 1 3 1 | 12 55 1 3 | 91 165 | (-) 45027 | 0.017590 |
| 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | -0.016546 |
| 2 1 3 1 | 15 55 1 3 | 94 165 | (-) 45030 | -0.014039 |
| 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | 0.008327 |
| 2 1 3 1 | 20 55 1 3 | 99 165 | (-) 45035 | -0.006130 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | (+) 45167 | -0.007670 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | (-) 45167 | 0.008282 |
| 4 2 1 2 | 13 2 1 1 | 13 167 | (+) 45169 | -0.007574 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | (+) 45171 | -0.005787 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | (-) 45171 | 0.006342 |
| 4 2 1 2 | 2 2 2 1 | 18 167 | (+) 45174 | -0.006684 |
| 3 2 2 2 | 25 1 1 1 | 73 166 | (+) 45119 | 0.005919 |
| 3 2 2 2 | 25 1 1 1 | 73 166 | (-) 45119 | -0.007196 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | 0.011183 |
| 3 2 2 2 | 19 2 1 1 | 67 167 | (-) 45223 | 0.011641 |
| 3 2 2 2 | 20 2 1 1 | 68 167 | (-) 45224 | -0.006771 |
| 3 2 2 2 | 22 2 1 1 | 70 167 | (-) 45226 | -0.006157 |
| 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | -0.013534 |
| 3 2 2 2 | 26 4 1 1 | 74 169 | (+) 45450 | -0.006333 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | 0.013663 |
| 2 2 3 2 | 19 2 1 1 | 98 167 | (-) 45254 | 0.011454 |
| 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | -0.008060 |
| 2 2 3 2 | 22 2 1 1 | 101 167 | (-) 45257 | -0.007163 |
| 2 2 3 2 | 8 8 1 1 | 87 173 | (+) 45903 | -0.010667 |
| 2 2 3 2 | 15 10 1 1 | 94 175 | (+) 46130 | 0.009214 |
| 2 2 3 2 | 16 10 1 1 | 95 175 | (+) 46131 | 0.005948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.198152
Printed all double excitations greater than 0.005425
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 227
Number of t2 amplitudes : 59043
Total number of amplitudes in ccsd : 59270
Iter. 1: Coupled cluster RSTAR energy : -124.4914018035786398
Iter. 1: Coupled cluster CCSD energy : -124.4887705867016479
Iter. 2: Coupled cluster CCSD energy : -124.4965143854618788
Iter. 3: Coupled cluster CCSD energy : -124.4971620099641711
Iter. 4: Coupled cluster CCSD energy : -124.4967936048062427
Iter. 5: Coupled cluster CCSD energy : -124.4968386255957427
Iter. 6: Coupled cluster CCSD energy : -124.4968280347349747
Iter. 7: Coupled cluster CCSD energy : -124.4968277707289843
Iter. 8: Coupled cluster CCSD energy : -124.4968280504824207
Iter. 9: Coupled cluster CCSD energy : -124.4968281693256529
Iter. 10: Coupled cluster CCSD energy : -124.4968281263353305
Iter. 11: Coupled cluster CCSD energy : -124.4968281439991529
Iter. 12: Coupled cluster CCSD energy : -124.4968281445121789
CCSD energy converged to within 0.10D-07 is -124.496828144512
Final 2-norm of the CC vector function: 1.93885097D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1404192292
Total RSTAR energy: -124.4914018036
Total CCSD energy: -124.4968281445
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59270
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3149063324 8.5690372005
2 0.3528276813 9.6009295964
3 0.5071833886 13.8011620518
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.181921812133140
@@ 1 2 -124.144000463189897
@@ 1 3 -123.989644755924289
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3968 %
Double Excitation Contribution : 4.6032 %
||T1||/||T2|| : 4.5524
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.940568 |
| 1 1 | 2 3 | 112 | | -0.212243 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | 0.092735 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.069878 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | 0.066454 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | 0.049948 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.045913 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.045913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.195343
Printed all double excitations greater than 0.042910
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6753 %
Double Excitation Contribution : 5.3247 %
||T1||/||T2|| : 4.2167
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.224393 |
| 1 1 | 2 3 | 112 | | 0.936870 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.093907 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.085299 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | 0.057437 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | -0.061677 |
| 1 1 1 1 | 8 2 3 3 | 118 112 | 7015 | 0.047902 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.051890 |
| 2 2 1 1 | 2 2 3 3 | 64 64 | 27958 | -0.046772 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | -0.051890 |
| 3 3 1 1 | 2 2 3 3 | 64 64 | 41488 | -0.046772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.194602
Printed all double excitations greater than 0.046151
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.0303 %
Double Excitation Contribution : 22.9697 %
||T1||/||T2|| : 1.8313
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 113 | | 0.855717 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | 0.189246 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | 0.241160 |
| 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | 0.189246 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.241160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.175534
Printed all double excitations greater than 0.095853
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118313
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2857179912 7.7747820351
2 0.3257790116 8.8648978509
3 0.4779195188 13.0048516468
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.211110153280913
@@ 1 2 -124.171049132959652
@@ 1 3 -124.018908625739328
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0928 %
Double Excitation Contribution (+/-): 0.1334 % / 0.7737 %
||T1||/||T2|| : 10.4516
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.947310 |
| 1 1 | 3 3 | 113 | | 0.230687 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.027442 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.025988 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | 0.023233 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | 0.027476 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.020936 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.020936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.199091
Printed all double excitations greater than 0.019049
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1730 %
Double Excitation Contribution (+/-): 0.0668 % / 0.7602 %
||T1||/||T2|| : 10.9508
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 112 | | 0.968863 |
| 1 1 | 6 3 | 116 | | -0.202085 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.039776 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.026541 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | 0.022442 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | -0.024221 |
| 1 1 1 1 | 8 2 3 3 | 118 112 | (-) 7015 | 0.021825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.199171
Printed all double excitations greater than 0.018188
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8505 %
Double Excitation Contribution (+/-): 0.1635 % / 0.9860 %
||T1||/||T2|| : 9.2733
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | -0.244796 |
| 1 1 | 3 3 | 113 | | 0.908060 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | -0.050455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9418
Printed all single excitations greater than 0.198847
Printed all double excitations greater than 0.021443
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2523414174 6.8665592616
2 0.3819572015 10.3935841624
3 0.5623859594 15.3033004168
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.244486727089438
@@ 2 2 -124.114870942990279
@@ 2 3 -123.934442185065762
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8233 %
Double Excitation Contribution : 5.1767 %
||T1||/||T2|| : 4.2799
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.903627 |
| 2 1 | 2 3 | 64 | | 0.340707 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.083041 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.077130 |
| 2 1 1 1 | 22 32 3 2 | 84 87 | 14188 | -0.047287 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | 0.054045 |
| 4 3 1 1 | 15 18 2 2 | 31 49 | 42539 | -0.047287 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.194755
Printed all double excitations greater than 0.045505
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0638 %
Double Excitation Contribution : 5.9362 %
||T1||/||T2|| : 3.9807
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | -0.338221 |
| 2 1 | 2 3 | 64 | | 0.882621 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.099842 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.120742 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.070109 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | 14414 | 0.049942 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.193973
Printed all double excitations greater than 0.048729
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.4019 %
Double Excitation Contribution : 19.5981 %
||T1||/||T2|| : 2.0255
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 3 | 65 | | 0.872984 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.134464 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.227112 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.099811 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.097461 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | -0.107588 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | 0.209932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.179334
Printed all double excitations greater than 0.088540
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1526353834 4.1534200606
2 0.3638368466 9.9005042227
3 0.5641785927 15.3520804486
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.344192761152456
@@ 2 2 -124.132991297906898
@@ 2 3 -123.932649551825548
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4838 %
Double Excitation Contribution (+/-): 0.0659 % / 0.4504 %
||T1||/||T2|| : 13.8819
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.805621 |
| 2 1 | 2 3 | 64 | | 0.571615 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.023952 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.014847 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.015721 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.016311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.199483
Printed all double excitations greater than 0.014370
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8684 %
Double Excitation Contribution (+/-): 0.1015 % / 1.0300 %
||T1||/||T2|| : 9.3474
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | -0.576550 |
| 2 1 | 2 3 | 64 | | 0.786004 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.022405 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.022993 |
| 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | 0.022557 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | -0.044672 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.027731 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | -0.028995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.198865
Printed all double excitations greater than 0.021275
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3332 %
Double Excitation Contribution (+/-): 0.1261 % / 1.5407 %
||T1||/||T2|| : 7.6809
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 3 | 65 | | 0.975951 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.028066 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.032179 |
| 2 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | -0.040372 |
| 2 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | -0.031061 |
| 2 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | -0.027546 |
| 2 1 1 1 | 16 35 2 2 | 47 90 | (-) 14643 | -0.026996 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | -0.032854 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | 0.036734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.198326
Printed all double excitations greater than 0.025821
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2523414174 6.8665592616
2 0.3819572015 10.3935841624
3 0.5623859594 15.3033004168
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.244486727089452
@@ 3 2 -124.114870942990279
@@ 3 3 -123.934442185065791
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8233 %
Double Excitation Contribution : 5.1767 %
||T1||/||T2|| : 4.2799
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.903627 |
| 3 1 | 2 3 | 64 | | 0.340707 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.083041 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.077130 |
| 3 1 1 1 | 22 32 3 2 | 84 87 | 14188 | 0.047287 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | 0.054045 |
| 4 2 1 1 | 15 18 2 2 | 31 49 | 42539 | -0.047287 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.194755
Printed all double excitations greater than 0.045505
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0638 %
Double Excitation Contribution : 5.9362 %
||T1||/||T2|| : 3.9807
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | -0.338221 |
| 3 1 | 2 3 | 64 | | 0.882621 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.099842 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.120742 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.070109 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | 14414 | 0.049942 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.193973
Printed all double excitations greater than 0.048729
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.4019 %
Double Excitation Contribution : 19.5981 %
||T1||/||T2|| : 2.0255
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 3 | 65 | | 0.872984 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.134464 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.227112 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.099811 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.097461 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | -0.107588 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | 0.209932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.179334
Printed all double excitations greater than 0.088540
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1526353834 4.1534200606
2 0.3638368466 9.9005042227
3 0.5641785927 15.3520804486
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.344192761152470
@@ 3 2 -124.132991297906898
@@ 3 3 -123.932649551825605
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4838 %
Double Excitation Contribution (+/-): 0.0659 % / 0.4504 %
||T1||/||T2|| : 13.8819
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.805621 |
| 3 1 | 2 3 | 64 | | 0.571615 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.023952 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.014847 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.015721 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.016311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.199483
Printed all double excitations greater than 0.014370
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8684 %
Double Excitation Contribution (+/-): 0.1015 % / 1.0300 %
||T1||/||T2|| : 9.3474
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | -0.576550 |
| 3 1 | 2 3 | 64 | | 0.786004 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.022405 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.022993 |
| 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.022557 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | -0.044672 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.027731 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | -0.028995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.198865
Printed all double excitations greater than 0.021275
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3332 %
Double Excitation Contribution (+/-): 0.1261 % / 1.5407 %
||T1||/||T2|| : 7.6809
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 3 | 65 | | 0.975951 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.028066 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.032179 |
| 3 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | -0.040372 |
| 3 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | -0.031061 |
| 3 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | -0.027546 |
| 3 1 1 1 | 16 35 2 2 | 47 90 | (-) 14643 | -0.026996 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | -0.032854 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | 0.036734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.198326
Printed all double excitations greater than 0.025821
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 51976
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4475162475 12.1775365503
2 0.5308706478 14.4457251642
3 0.5392580121 14.6739569567
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.049311897034073
@@ 4 2 -123.965957496670356
@@ 4 3 -123.957570132369966
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.1775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 44.6512 %
Double Excitation Contribution : 55.3488 %
||T1||/||T2|| : 0.8982
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 33 | | 0.630375 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.473533 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.352441 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.352441 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.216116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.133643
Printed all double excitations greater than 0.148794
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.1860 %
Double Excitation Contribution : 12.8140 %
||T1||/||T2|| : 2.6084
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.439386 |
| 2 3 | 2 1 | 81 | | 0.257006 |
| 3 2 | 1 1 | 49 | | 0.439386 |
| 3 2 | 2 1 | 50 | | 0.257006 |
| 4 1 | 1 3 | 33 | | 0.579373 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.173962 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.129623 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.129623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.186747
Printed all double excitations greater than 0.071593
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6740 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0095 %
Double Excitation Contribution : 5.9905 %
||T1||/||T2|| : 3.9614
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | -0.575034 |
| 2 3 | 2 1 | 81 | | -0.347830 |
| 3 2 | 1 1 | 49 | | 0.575034 |
| 3 2 | 2 1 | 50 | | 0.347830 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.038446 |
| 3 2 1 1 | 4 1 3 3 | 66 63 | 10234 | -0.010177 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.038446 |
| 3 2 1 1 | 1 4 3 3 | 63 66 | 10723 | 0.010177 |
| 4 2 2 1 | 15 1 1 1 | 108 1 | 108 | -0.009855 |
| 4 2 2 1 | 4 1 1 3 | 97 63 | 10265 | 0.023962 |
| 4 2 2 1 | 9 1 1 3 | 102 63 | 10270 | -0.011484 |
| 4 2 2 1 | 4 2 1 3 | 97 64 | 10429 | 0.020355 |
| 4 2 2 1 | 9 2 1 3 | 102 64 | 10434 | -0.012035 |
| 1 2 3 1 | 43 1 1 1 | 152 1 | 152 | -0.009855 |
| 1 2 3 1 | 40 1 1 3 | 149 63 | 10317 | 0.023962 |
| 1 2 3 1 | 41 1 1 3 | 150 63 | 10318 | 0.011484 |
| 1 2 3 1 | 40 2 1 3 | 149 64 | 10481 | 0.020355 |
| 1 2 3 1 | 41 2 1 3 | 150 64 | 10482 | 0.012035 |
| 3 1 1 2 | 1 1 3 1 | 63 94 | 15315 | -0.023962 |
| 3 1 1 2 | 2 1 3 1 | 64 94 | 15316 | -0.020355 |
| 3 1 1 2 | 1 2 3 1 | 63 95 | 15479 | -0.011484 |
| 3 1 1 2 | 2 2 3 1 | 64 95 | 15480 | -0.012035 |
| 3 1 1 2 | 1 4 1 1 | 1 97 | 15745 | 0.009855 |
| 3 1 1 2 | 1 20 3 1 | 63 113 | 18431 | 0.023962 |
| 3 1 1 2 | 2 20 3 1 | 64 113 | 18432 | 0.020355 |
| 3 1 1 2 | 1 25 3 1 | 63 118 | 19251 | -0.011484 |
| 3 1 1 2 | 2 25 3 1 | 64 118 | 19252 | -0.012035 |
| 3 1 1 2 | 1 31 1 1 | 1 124 | 20173 | -0.009855 |
| 4 1 1 1 | 11 45 1 2 | 11 100 | 37797 | 0.011763 |
| 4 1 1 1 | 2 45 2 2 | 18 100 | 37804 | 0.012903 |
| 4 1 1 1 | 7 46 1 2 | 7 101 | 37903 | -0.021126 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | 0.012083 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | -0.016035 |
| 4 1 1 1 | 10 46 1 2 | 10 101 | 37906 | 0.016547 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | 37907 | -0.020309 |
| 4 1 1 1 | 12 46 1 2 | 12 101 | 37908 | -0.016858 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | 37910 | -0.014902 |
| 4 1 1 1 | 2 46 2 2 | 18 101 | 37914 | -0.012362 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | 38130 | -0.029989 |
| 4 1 1 1 | 16 48 1 2 | 16 103 | 38132 | -0.014663 |
| 4 1 1 1 | 1 48 2 2 | 17 103 | 38133 | 0.013193 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | 38134 | -0.021008 |
| 4 1 1 1 | 5 48 2 2 | 21 103 | 38137 | -0.010595 |
| 4 1 1 1 | 1 52 3 2 | 33 107 | 38589 | -0.009837 |
| 4 1 1 1 | 3 54 3 2 | 35 109 | 38811 | 0.010462 |
| 4 1 1 1 | 8 54 1 3 | 8 164 | 44834 | -0.011763 |
| 4 1 1 1 | 15 54 1 3 | 15 164 | 44841 | -0.012903 |
| 4 1 1 1 | 4 55 1 3 | 4 165 | 44940 | 0.021126 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | -0.012083 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | 0.016035 |
| 4 1 1 1 | 7 55 1 3 | 7 165 | 44943 | 0.016547 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | 44944 | 0.020309 |
| 4 1 1 1 | 9 55 1 3 | 9 165 | 44945 | 0.016858 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | 44947 | 0.014902 |
| 4 1 1 1 | 15 55 1 3 | 15 165 | 44951 | 0.012362 |
| 3 1 2 1 | 12 13 1 2 | 60 68 | 34326 | -0.016547 |
| 3 1 2 1 | 13 13 1 2 | 61 68 | 34327 | -0.013193 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | 37848 | -0.010040 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | 37850 | 0.012854 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | 37855 | 0.020058 |
| 3 1 2 1 | 29 45 1 2 | 77 100 | 37863 | -0.012518 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.038233 |
| 3 1 2 1 | 15 46 1 2 | 63 101 | 37959 | -0.028975 |
| 3 1 2 1 | 16 46 1 2 | 64 101 | 37960 | 0.029916 |
| 3 1 2 1 | 18 46 1 2 | 66 101 | 37962 | 0.025642 |
| 3 1 2 1 | 19 46 1 2 | 67 101 | 37963 | -0.017436 |
| 3 1 2 1 | 23 46 1 2 | 71 101 | 37967 | 0.011247 |
| 3 1 2 1 | 24 46 1 2 | 72 101 | 37968 | -0.010197 |
| 3 1 2 1 | 28 47 1 2 | 76 102 | 38082 | 0.012383 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | -0.023049 |
| 3 1 2 1 | 22 48 1 2 | 70 103 | 38186 | -0.021142 |
| 3 1 2 1 | 23 48 1 2 | 71 103 | 38187 | 0.016951 |
| 3 1 2 1 | 25 48 1 2 | 73 103 | 38189 | 0.014749 |
| 3 1 2 1 | 26 48 1 2 | 74 103 | 38190 | -0.011203 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | 44885 | 0.010040 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | 44887 | -0.012854 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | 44892 | -0.020058 |
| 3 1 2 1 | 26 54 1 3 | 74 164 | 44900 | 0.012518 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.038233 |
| 3 1 2 1 | 12 55 1 3 | 60 165 | 44996 | 0.028033 |
| 3 1 2 1 | 13 55 1 3 | 61 165 | 44997 | -0.025323 |
| 3 1 2 1 | 15 55 1 3 | 63 165 | 44999 | -0.020139 |
| 3 1 2 1 | 16 55 1 3 | 64 165 | 45000 | 0.014898 |
| 2 1 3 1 | 12 13 1 2 | 91 68 | 34357 | 0.016547 |
| 2 1 3 1 | 13 13 1 2 | 92 68 | 34358 | 0.013193 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.038233 |
| 2 1 3 1 | 15 46 1 2 | 94 101 | 37990 | -0.028033 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | 37991 | 0.025323 |
| 2 1 3 1 | 18 46 1 2 | 97 101 | 37993 | 0.020139 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | 37994 | -0.014898 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | -0.023991 |
| 2 1 3 1 | 22 48 1 2 | 101 103 | 38217 | -0.021142 |
| 2 1 3 1 | 23 48 1 2 | 102 103 | 38218 | 0.014279 |
| 2 1 3 1 | 25 48 1 2 | 104 103 | 38220 | 0.011218 |
| 2 1 3 1 | 26 48 1 2 | 105 103 | 38221 | -0.010003 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.038233 |
| 2 1 3 1 | 12 55 1 3 | 91 165 | 45027 | 0.028975 |
| 2 1 3 1 | 13 55 1 3 | 92 165 | 45028 | -0.029916 |
| 2 1 3 1 | 15 55 1 3 | 94 165 | 45030 | -0.025642 |
| 2 1 3 1 | 16 55 1 3 | 95 165 | 45031 | 0.017436 |
| 2 1 3 1 | 20 55 1 3 | 99 165 | 45035 | -0.011247 |
| 2 1 3 1 | 21 55 1 3 | 100 165 | 45036 | 0.010197 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | 45167 | 0.029989 |
| 4 2 1 2 | 13 2 1 1 | 13 167 | 45169 | 0.014663 |
| 4 2 1 2 | 14 2 1 1 | 14 167 | 45170 | 0.013193 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | 45171 | 0.021008 |
| 4 2 1 2 | 2 2 2 1 | 18 167 | 45174 | 0.010595 |
| 4 2 1 2 | 14 6 2 1 | 30 171 | 45626 | 0.009837 |
| 4 2 1 2 | 16 8 2 1 | 32 173 | 45848 | -0.010462 |
| 3 2 2 2 | 25 1 1 1 | 73 166 | 45119 | -0.012383 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | 0.023991 |
| 3 2 2 2 | 19 2 1 1 | 67 167 | 45223 | 0.021142 |
| 3 2 2 2 | 20 2 1 1 | 68 167 | 45224 | -0.014279 |
| 3 2 2 2 | 22 2 1 1 | 70 167 | 45226 | -0.011218 |
| 3 2 2 2 | 23 2 1 1 | 71 167 | 45227 | 0.010003 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | 0.023049 |
| 2 2 3 2 | 19 2 1 1 | 98 167 | 45254 | 0.021142 |
| 2 2 3 2 | 20 2 1 1 | 99 167 | 45255 | -0.016951 |
| 2 2 3 2 | 22 2 1 1 | 101 167 | 45257 | -0.014749 |
| 2 2 3 2 | 23 2 1 1 | 102 167 | 45258 | 0.011203 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.193917
Printed all double excitations greater than 0.009790
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 103842
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4659017594 12.6778317805
2 0.4867030839 13.2438646135
3 0.5262460254 14.3198827869
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.030926385062699
@@ 4 2 -124.010125060562856
@@ 4 3 -123.970582119083915
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.1760 %
Double Excitation Contribution (+/-): 0.6170 % / 67.2070 %
||T1||/||T2|| : 0.6888
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.335525 |
| 2 3 | 2 1 | 81 | | 0.208675 |
| 3 2 | 1 1 | 49 | | -0.335525 |
| 3 2 | 2 1 | 50 | | -0.208675 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.516337 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.391820 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.391820 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | 0.244270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.113448
Printed all double excitations greater than 0.164711
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8364 %
Double Excitation Contribution (+/-): 0.1215 % / 1.0421 %
||T1||/||T2|| : 9.2163
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 33 | | 0.953074 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.022497 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.022497 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | -0.041278 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.028182 |
| 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | -0.030394 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | -0.026766 |
| 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | -0.026811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9561
Printed all single excitations greater than 0.198833
Printed all double excitations greater than 0.021574
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1009 %
Double Excitation Contribution (+/-): 0.3705 % / 1.5286 %
||T1||/||T2|| : 7.1873
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.561510 |
| 2 3 | 2 1 | 81 | | 0.349054 |
| 3 2 | 1 1 | 49 | | 0.561510 |
| 3 2 | 2 1 | 50 | | 0.349054 |
| 4 1 | 1 3 | 33 | | -0.245122 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.025974 |
| 3 2 1 1 | 4 1 3 3 | 66 63 | (-) 10234 | 0.008267 |
| 3 2 1 1 | 5 1 3 3 | 67 63 | (-) 10235 | 0.006913 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.025974 |
| 3 2 1 1 | 1 4 3 3 | 63 66 | (-) 10723 | -0.008267 |
| 3 2 1 1 | 1 5 3 3 | 63 67 | (-) 10887 | -0.006913 |
| 4 2 2 1 | 3 1 1 3 | 96 63 | (-) 10264 | 0.007172 |
| 4 2 2 1 | 4 1 1 3 | 97 63 | (-) 10265 | 0.009327 |
| 4 2 2 1 | 2 2 1 3 | 95 64 | (-) 10427 | -0.006515 |
| 4 2 2 1 | 4 2 1 3 | 97 64 | (-) 10429 | 0.008520 |
| 4 2 2 1 | 6 2 1 3 | 99 64 | (-) 10431 | 0.006266 |
| 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | -0.015752 |
| 1 2 3 1 | 41 1 1 3 | 150 63 | (-) 10318 | -0.007247 |
| 1 2 3 1 | 40 2 1 3 | 149 64 | (-) 10481 | -0.013348 |
| 1 2 3 1 | 41 2 1 3 | 150 64 | (-) 10482 | -0.006948 |
| 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | 0.015752 |
| 3 1 1 2 | 2 1 3 1 | 64 94 | (-) 15316 | 0.013348 |
| 3 1 1 2 | 1 2 3 1 | 63 95 | (-) 15479 | 0.007247 |
| 3 1 1 2 | 2 2 3 1 | 64 95 | (-) 15480 | 0.006948 |
| 3 1 1 2 | 2 18 3 1 | 64 111 | (-) 18104 | 0.006515 |
| 3 1 1 2 | 1 19 3 1 | 63 112 | (-) 18267 | -0.007172 |
| 3 1 1 2 | 1 20 3 1 | 63 113 | (-) 18431 | 0.009327 |
| 3 1 1 2 | 2 20 3 1 | 64 113 | (-) 18432 | 0.008520 |
| 3 1 1 2 | 2 22 3 1 | 64 115 | (-) 18760 | -0.006266 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.013252 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | 0.008573 |
| 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | 0.009045 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.007979 |
| 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | 0.007411 |
| 4 1 1 1 | 11 45 1 2 | 11 100 | (-) 37797 | -0.005767 |
| 4 1 1 1 | 2 45 2 2 | 18 100 | (-) 37804 | -0.006340 |
| 4 1 1 1 | 7 46 1 2 | 7 101 | (+) 37903 | -0.009649 |
| 4 1 1 1 | 7 46 1 2 | 7 101 | (-) 37903 | 0.010620 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | 0.006642 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | -0.005529 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | -0.011461 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | 0.007612 |
| 4 1 1 1 | 10 46 1 2 | 10 101 | (-) 37906 | -0.007997 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | (+) 37907 | -0.007597 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | (-) 37907 | 0.009980 |
| 4 1 1 1 | 12 46 1 2 | 12 101 | (+) 37908 | -0.009038 |
| 4 1 1 1 | 12 46 1 2 | 12 101 | (-) 37908 | 0.008066 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | -0.009019 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | 0.007286 |
| 4 1 1 1 | 2 46 2 2 | 18 101 | (-) 37914 | 0.006121 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | (+) 38130 | -0.011832 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | (-) 38130 | 0.015200 |
| 4 1 1 1 | 16 48 1 2 | 16 103 | (+) 38132 | -0.009594 |
| 4 1 1 1 | 16 48 1 2 | 16 103 | (-) 38132 | 0.007085 |
| 4 1 1 1 | 1 48 2 2 | 17 103 | (-) 38133 | -0.006268 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | (+) 38134 | -0.007852 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | (-) 38134 | 0.010543 |
| 4 1 1 1 | 5 48 2 2 | 21 103 | (+) 38137 | -0.007150 |
| 4 1 1 1 | 8 54 1 3 | 8 164 | (-) 44834 | -0.005767 |
| 4 1 1 1 | 15 54 1 3 | 15 164 | (-) 44841 | -0.006340 |
| 4 1 1 1 | 4 55 1 3 | 4 165 | (+) 44940 | -0.009649 |
| 4 1 1 1 | 4 55 1 3 | 4 165 | (-) 44940 | 0.010620 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | 0.006642 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | -0.005529 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | -0.011461 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | 0.007612 |
| 4 1 1 1 | 7 55 1 3 | 7 165 | (-) 44943 | 0.007997 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | (+) 44944 | -0.007597 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | (-) 44944 | 0.009980 |
| 4 1 1 1 | 9 55 1 3 | 9 165 | (+) 44945 | -0.009038 |
| 4 1 1 1 | 9 55 1 3 | 9 165 | (-) 44945 | 0.008066 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | -0.009019 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | 0.007286 |
| 4 1 1 1 | 15 55 1 3 | 15 165 | (-) 44951 | 0.006121 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | -0.006329 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (+) 37855 | 0.008125 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | -0.009913 |
| 3 1 2 1 | 29 45 1 2 | 77 100 | (-) 37863 | 0.006167 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.018124 |
| 3 1 2 1 | 15 46 1 2 | 63 101 | (-) 37959 | 0.013516 |
| 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | -0.014499 |
| 3 1 2 1 | 18 46 1 2 | 66 101 | (-) 37962 | -0.012686 |
| 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | 0.008597 |
| 3 1 2 1 | 23 46 1 2 | 71 101 | (-) 37967 | -0.005578 |
| 3 1 2 1 | 28 47 1 2 | 76 102 | (-) 38082 | -0.006366 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | 0.010831 |
| 3 1 2 1 | 22 48 1 2 | 70 103 | (-) 38186 | 0.009403 |
| 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | -0.008337 |
| 3 1 2 1 | 25 48 1 2 | 73 103 | (-) 38189 | -0.007247 |
| 3 1 2 1 | 26 48 1 2 | 74 103 | (-) 38190 | 0.005545 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | -0.006329 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (+) 44892 | 0.008125 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | -0.009913 |
| 3 1 2 1 | 26 54 1 3 | 74 164 | (-) 44900 | 0.006167 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.014185 |
| 3 1 2 1 | 12 55 1 3 | 60 165 | (-) 44996 | 0.011110 |
| 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | -0.011460 |
| 3 1 2 1 | 15 55 1 3 | 63 165 | (-) 44999 | -0.009404 |
| 3 1 2 1 | 16 55 1 3 | 64 165 | (-) 45000 | 0.006907 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.014185 |
| 2 1 3 1 | 15 46 1 2 | 94 101 | (-) 37990 | 0.011110 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | 0.008075 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | -0.011460 |
| 2 1 3 1 | 18 46 1 2 | 97 101 | (+) 37993 | 0.006879 |
| 2 1 3 1 | 18 46 1 2 | 97 101 | (-) 37993 | -0.009404 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | (+) 37994 | -0.006015 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | (-) 37994 | 0.006907 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | 0.008853 |
| 2 1 3 1 | 22 48 1 2 | 101 103 | (-) 38217 | 0.008985 |
| 2 1 3 1 | 23 48 1 2 | 102 103 | (-) 38218 | -0.006592 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.018124 |
| 2 1 3 1 | 12 55 1 3 | 91 165 | (-) 45027 | 0.013516 |
| 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | -0.014499 |
| 2 1 3 1 | 15 55 1 3 | 94 165 | (-) 45030 | -0.012686 |
| 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | 0.008597 |
| 2 1 3 1 | 20 55 1 3 | 99 165 | (-) 45035 | -0.005578 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | (+) 45167 | -0.011832 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | (-) 45167 | 0.015200 |
| 4 2 1 2 | 13 2 1 1 | 13 167 | (+) 45169 | -0.009594 |
| 4 2 1 2 | 13 2 1 1 | 13 167 | (-) 45169 | 0.007085 |
| 4 2 1 2 | 14 2 1 1 | 14 167 | (-) 45170 | 0.006268 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | (+) 45171 | -0.007852 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | (-) 45171 | 0.010543 |
| 4 2 1 2 | 2 2 2 1 | 18 167 | (+) 45174 | -0.007150 |
| 3 2 2 2 | 25 1 1 1 | 73 166 | (-) 45119 | -0.006366 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | 0.008853 |
| 3 2 2 2 | 19 2 1 1 | 67 167 | (-) 45223 | 0.008985 |
| 3 2 2 2 | 20 2 1 1 | 68 167 | (-) 45224 | -0.006592 |
| 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | -0.008075 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | 0.010831 |
| 2 2 3 2 | 19 2 1 1 | 98 167 | (-) 45254 | 0.009403 |
| 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | -0.008337 |
| 2 2 3 2 | 22 2 1 1 | 101 167 | (-) 45257 | -0.007247 |
| 2 2 3 2 | 23 2 1 1 | 102 167 | (-) 45258 | 0.005545 |
| 2 2 3 2 | 8 8 1 1 | 87 173 | (+) 45903 | -0.006879 |
| 2 2 3 2 | 15 10 1 1 | 94 175 | (+) 46130 | 0.006015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.198092
Printed all double excitations greater than 0.005512
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 227
Number of t2 amplitudes : 59043
Total number of amplitudes in ccsd : 59270
Iter. 1: Coupled cluster RSTAR energy : -124.4968281445121789
Iter. 1: Coupled cluster CC3 energy : -124.5088069221927611
Iter. 2: Coupled cluster CC3 energy : -124.5085573528860294
Iter. 3: Coupled cluster CC3 energy : -124.5090029830671767
Iter. 4: Coupled cluster CC3 energy : -124.5091212149053490
Iter. 5: Coupled cluster CC3 energy : -124.5091043264569493
Iter. 6: Coupled cluster CC3 energy : -124.5091048284833875
Iter. 7: Coupled cluster CC3 energy : -124.5091055345021545
Iter. 8: Coupled cluster CC3 energy : -124.5091053200669506
Iter. 9: Coupled cluster CC3 energy : -124.5091053284317724
CC3 energy converged to within 0.10D-07 is -124.509105328432
Final 2-norm of the CC vector function: 9.75619879D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1404192292
Total RSTAR energy: -124.4968281445
Total CC3 energy: -124.5091053284
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59270
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.507183
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3094118722 8.4195253340
2 0.3500383682 9.5250285262
3 0.4872861503 13.2597306562
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.199693456216039
@@ 1 2 -124.159066960199596
@@ 1 3 -124.021819178126250
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4667 %
Double Excitation Contribution : 5.5333 %
||T1||/||T2|| : 4.1319
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.934440 |
| 1 1 | 2 3 | 112 | | -0.220460 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | 0.101942 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.071146 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | 0.072937 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | 0.049556 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.057071 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.057071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.194388
Printed all double excitations greater than 0.047046
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8301 %
Double Excitation Contribution : 6.1699 %
||T1||/||T2|| : 3.8997
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.219365 |
| 1 1 | 2 3 | 112 | | 0.933660 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.098653 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.087605 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | 0.059078 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | -0.062720 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.063197 |
| 2 2 1 1 | 2 2 3 3 | 64 64 | 27958 | -0.051538 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | -0.063197 |
| 3 3 1 1 | 2 2 3 3 | 64 64 | 41488 | -0.051538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.193732
Printed all double excitations greater than 0.049679
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.0030 %
Double Excitation Contribution : 64.9970 %
||T1||/||T2|| : 0.7338
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 112 | | 0.127951 |
| 1 1 | 3 3 | 113 | | 0.549861 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | 0.332057 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | 0.426106 |
| 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | 0.332057 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.426106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9499
Printed all single excitations greater than 0.118327
Printed all double excitations greater than 0.161241
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= 0.487286
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.309485 8.421518
2 0.350076 9.526050
3 0.487466 13.264624
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= 0.487466
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.309485 8.421504
2 0.350076 9.526043
3 0.487465 13.264587
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.021640724892677
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4215 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4737 %
Double Excitation Contribution : 5.5263 %
||T1||/||T2|| : 4.1347
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.934487 |
| 1 1 | 2 3 | 112 | | -0.220381 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | 0.101847 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.071150 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | 0.072887 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | 0.049569 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.057002 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.057002 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.194395
Printed all double excitations greater than 0.047016
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5260 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8360 %
Double Excitation Contribution : 6.1640 %
||T1||/||T2|| : 3.9017
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.219400 |
| 1 1 | 2 3 | 112 | | 0.933682 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.098609 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.087574 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | 0.059066 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | -0.062711 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.063128 |
| 2 2 1 1 | 2 2 3 3 | 64 64 | 27958 | -0.051521 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | -0.063128 |
| 3 3 1 1 | 2 2 3 3 | 64 64 | 41488 | -0.051521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.193738
Printed all double excitations greater than 0.049655
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2646 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.1981 %
Double Excitation Contribution : 64.8019 %
||T1||/||T2|| : 0.7370
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 112 | | 0.127949 |
| 1 1 | 3 3 | 113 | | 0.551565 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | 0.331476 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | 0.425487 |
| 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | 0.331476 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.425487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9500
Printed all single excitations greater than 0.118656
Printed all double excitations greater than 0.160999
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= 0.350076
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.309951 8.434208
2 0.350320 9.532683
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= 0.350320
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.309951 8.434192
2 0.350319 9.532674
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.158785981547751
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4342 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5280 %
Double Excitation Contribution : 5.4720 %
||T1||/||T2|| : 4.1563
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.934860 |
| 1 1 | 2 3 | 112 | | -0.219898 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | 0.101295 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.071102 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | 0.072557 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | 0.049622 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.056355 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.056355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.194451
Printed all double excitations greater than 0.046784
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8773 %
Double Excitation Contribution : 6.1227 %
||T1||/||T2|| : 3.9157
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.219664 |
| 1 1 | 2 3 | 112 | | 0.933825 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.098317 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.087425 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | 0.058996 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | -0.062660 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.062714 |
| 2 2 1 1 | 2 2 3 3 | 64 64 | 27958 | -0.051344 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | -0.062714 |
| 3 3 1 1 | 2 2 3 3 | 64 64 | 41488 | -0.051344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.193781
Printed all double excitations greater than 0.049488
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.309951
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.310080 8.437700
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.310080
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.310079 8.437692
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.199025846118516
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5425 %
Double Excitation Contribution : 5.4575 %
||T1||/||T2|| : 4.1621
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.934939 |
| 1 1 | 2 3 | 112 | | -0.219861 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | 0.101121 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.071088 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | 0.072455 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | 0.049638 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.056199 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.056199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.194466
Printed all double excitations greater than 0.046723
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118313
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.477920
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2811942939 7.6516859679
2 0.3238952597 8.8136383544
3 0.4740277582 12.8989514534
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.227911034571747
@@ 1 2 -124.185210068772705
@@ 1 3 -124.035077570273302
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8790 %
Double Excitation Contribution (+/-): 0.1777 % / 0.9433 %
||T1||/||T2|| : 9.3917
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.948645 |
| 1 1 | 3 3 | 113 | | 0.224917 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.029758 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.027643 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | 0.024052 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | 0.028068 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.026016 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.026016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.198876
Printed all double excitations greater than 0.021176
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0420 %
Double Excitation Contribution (+/-): 0.0857 % / 0.8723 %
||T1||/||T2|| : 10.1679
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 112 | | 0.970004 |
| 1 1 | 6 3 | 116 | | -0.200495 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.041985 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.026809 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | 0.023887 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | -0.024537 |
| 1 1 1 1 | 8 2 3 3 | 118 112 | (-) 7015 | 0.021877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.199040
Printed all double excitations greater than 0.019575
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5808 %
Double Excitation Contribution (+/-): 0.2078 % / 1.2114 %
||T1||/||T2|| : 8.3343
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | -0.230586 |
| 1 1 | 3 3 | 113 | | 0.916155 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | -0.054662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9463
Printed all single excitations greater than 0.198576
Printed all double excitations greater than 0.023826
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= 0.474028
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.281202 7.651900
2 0.323899 8.813738
3 0.474033 12.899101
Converged root to diff. -0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.035072073088685
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8790 %
Double Excitation Contribution (+/-): 0.1777 % / 0.9433 %
||T1||/||T2|| : 9.3917
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.948643 |
| 1 1 | 3 3 | 113 | | 0.224923 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.029756 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.027643 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | 0.024052 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | 0.028068 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.026015 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.026015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.198876
Printed all double excitations greater than 0.021176
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0420 %
Double Excitation Contribution (+/-): 0.0857 % / 0.8723 %
||T1||/||T2|| : 10.1678
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 112 | | 0.970004 |
| 1 1 | 6 3 | 116 | | -0.200495 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.041986 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.026809 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | 0.023887 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | -0.024537 |
| 1 1 1 1 | 8 2 3 3 | 118 112 | (-) 7015 | 0.021877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.199040
Printed all double excitations greater than 0.019576
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5807 %
Double Excitation Contribution (+/-): 0.2078 % / 1.2114 %
||T1||/||T2|| : 8.3342
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | -0.230602 |
| 1 1 | 3 3 | 113 | | 0.916151 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | -0.054663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9463
Printed all single excitations greater than 0.198576
Printed all double excitations greater than 0.023827
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= 0.323899
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.281643 7.663888
2 0.324133 8.820120
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= 0.324133
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.281642 7.663876
2 0.324133 8.820115
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.184972061215859
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6639 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8918 %
Double Excitation Contribution (+/-): 0.1751 % / 0.9331 %
||T1||/||T2|| : 9.4464
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.948578 |
| 1 1 | 3 3 | 113 | | 0.225260 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.029583 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.027556 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | 0.024022 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | 0.028058 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.025701 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.025701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.198889
Printed all double excitations greater than 0.021055
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0492 %
Double Excitation Contribution (+/-): 0.0846 % / 0.8662 %
||T1||/||T2|| : 10.2067
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 112 | | 0.969966 |
| 1 1 | 6 3 | 116 | | -0.200573 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.041843 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.026802 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | 0.023808 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | -0.024501 |
| 1 1 1 1 | 8 2 3 3 | 118 112 | (-) 7015 | 0.021887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.199047
Printed all double excitations greater than 0.019502
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.281642
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.281754 7.666926
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.281754
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.281754 7.666921
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.227351147028628
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8944 %
Double Excitation Contribution (+/-): 0.1746 % / 0.9310 %
||T1||/||T2|| : 9.4577
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.948581 |
| 1 1 | 3 3 | 113 | | 0.225306 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.029545 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.027520 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | 0.024001 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | 0.028054 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.025651 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.025651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.198891
Printed all double excitations greater than 0.021030
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.562386
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2496644880 6.7937163067
2 0.3788045514 10.3077961890
3 0.5505349373 14.9808177012
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.259440840426393
@@ 2 2 -124.130300777019130
@@ 2 3 -123.958570391084777
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0786 %
Double Excitation Contribution : 5.9214 %
||T1||/||T2|| : 3.9860
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.903388 |
| 2 1 | 2 3 | 64 | | 0.330930 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.092178 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.081552 |
| 2 1 1 1 | 22 32 3 2 | 84 87 | 14188 | -0.049305 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | 0.055599 |
| 4 3 1 1 | 15 18 2 2 | 31 49 | 42539 | -0.049305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.193988
Printed all double excitations greater than 0.048668
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3078 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0207 %
Double Excitation Contribution : 6.9793 %
||T1||/||T2|| : 3.6508
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | -0.327487 |
| 2 1 | 2 3 | 64 | | 0.881253 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.111556 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.131142 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.072984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.192894
Printed all double excitations greater than 0.052837
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 61.2832 %
Double Excitation Contribution : 38.7168 %
||T1||/||T2|| : 1.2581
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 3 | 65 | | 0.756489 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.289955 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.277564 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.137275 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | -0.254995 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | 0.250448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9381
Printed all single excitations greater than 0.156567
Printed all double excitations greater than 0.124446
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= 0.550535
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.249694 6.794522
2 0.378833 10.308583
3 0.550616 14.983012
Converged root to diff. -0.000081 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -123.958489766989715
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0817 %
Double Excitation Contribution : 5.9183 %
||T1||/||T2|| : 3.9871
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.903390 |
| 2 1 | 2 3 | 64 | | 0.330974 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.092127 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.081534 |
| 2 1 1 1 | 22 32 3 2 | 84 87 | 14188 | -0.049297 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | 0.055598 |
| 4 3 1 1 | 15 18 2 2 | 31 49 | 42539 | -0.049297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.193991
Printed all double excitations greater than 0.048655
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0247 %
Double Excitation Contribution : 6.9753 %
||T1||/||T2|| : 3.6519
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | -0.327525 |
| 2 1 | 2 3 | 64 | | 0.881259 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.111492 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.131109 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.072980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.192899
Printed all double excitations greater than 0.052822
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 61.4047 %
Double Excitation Contribution : 38.5953 %
||T1||/||T2|| : 1.2613
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 3 | 65 | | 0.757269 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.289163 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.277250 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.137169 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | -0.254299 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | 0.250194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9381
Printed all single excitations greater than 0.156722
Printed all double excitations greater than 0.124250
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= 0.378833
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.250096 6.805448
2 0.379221 10.319138
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= 0.379221
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.250095 6.805428
2 0.379221 10.319119
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -124.129884686795549
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1286 %
Double Excitation Contribution : 5.8714 %
||T1||/||T2|| : 4.0040
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.903437 |
| 2 1 | 2 3 | 64 | | 0.331535 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.091524 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.081313 |
| 2 1 1 1 | 22 32 3 2 | 84 87 | 14188 | -0.049157 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | 0.055559 |
| 4 3 1 1 | 15 18 2 2 | 31 49 | 42539 | -0.049157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.194040
Printed all double excitations greater than 0.048462
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0949 %
Double Excitation Contribution : 6.9051 %
||T1||/||T2|| : 3.6718
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | -0.328069 |
| 2 1 | 2 3 | 64 | | 0.881407 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.110559 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.130462 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.072843 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.192971
Printed all double excitations greater than 0.052555
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.250095
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.250364 6.812744
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.250364
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.250363 6.812731
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -124.258742050444212
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1595 %
Double Excitation Contribution : 5.8405 %
||T1||/||T2|| : 4.0152
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.903518 |
| 2 1 | 2 3 | 64 | | 0.331785 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.091139 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.081168 |
| 2 1 1 1 | 22 32 3 2 | 84 87 | 14188 | -0.049069 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | 0.055540 |
| 4 3 1 1 | 15 18 2 2 | 31 49 | 42539 | -0.049069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.194072
Printed all double excitations greater than 0.048334
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.564179
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1524202077 4.1475648320
2 0.3606164934 9.8128739535
3 0.5591023361 15.2139484811
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.356685120771971
@@ 2 2 -124.148488835062807
@@ 2 3 -123.950002992301904
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1476 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3877 %
Double Excitation Contribution (+/-): 0.0797 % / 0.5326 %
||T1||/||T2|| : 12.7406
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.808979 |
| 2 1 | 2 3 | 64 | | 0.566495 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.026728 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.016826 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.017760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.199387
Printed all double excitations greater than 0.015650
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8129 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6569 %
Double Excitation Contribution (+/-): 0.1365 % / 1.2066 %
||T1||/||T2|| : 8.5707
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | -0.570756 |
| 2 1 | 2 3 | 64 | | 0.789126 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.023289 |
| 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | 0.028674 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | -0.048658 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.028423 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | -0.030265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.198652
Printed all double excitations greater than 0.023178
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3789 %
Double Excitation Contribution (+/-): 0.2364 % / 6.3847 %
||T1||/||T2|| : 3.7554
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 3 | 65 | | 0.953561 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.130047 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.070604 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | -0.123316 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | 0.074483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.193266
Printed all double excitations greater than 0.051463
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= 0.559102
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152426 4.147711
2 0.360624 9.813065
3 0.559111 15.214195
Converged root to diff. -0.000009 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -123.949993931992140
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3877 %
Double Excitation Contribution (+/-): 0.0797 % / 0.5326 %
||T1||/||T2|| : 12.7406
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.808973 |
| 2 1 | 2 3 | 64 | | 0.566502 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.026728 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.016826 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.017760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.199387
Printed all double excitations greater than 0.015650
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6569 %
Double Excitation Contribution (+/-): 0.1365 % / 1.2066 %
||T1||/||T2|| : 8.5707
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | -0.570761 |
| 2 1 | 2 3 | 64 | | 0.789122 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.023290 |
| 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | 0.028674 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | -0.048657 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.028423 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | -0.030265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.198652
Printed all double excitations greater than 0.023178
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3789 %
Double Excitation Contribution (+/-): 0.2364 % / 6.3847 %
||T1||/||T2|| : 3.7554
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 3 | 65 | | 0.953562 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.130046 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.070605 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | -0.123316 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | 0.074483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.193266
Printed all double excitations greater than 0.051463
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= 0.360624
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152700 4.155192
2 0.361077 9.825411
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= 0.361077
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152700 4.155181
2 0.361077 9.825397
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -124.148028626342182
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3937 %
Double Excitation Contribution (+/-): 0.0789 % / 0.5274 %
||T1||/||T2|| : 12.8035
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.808730 |
| 2 1 | 2 3 | 64 | | 0.566882 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.026552 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.016781 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.017678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.199393
Printed all double excitations greater than 0.015573
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6739 %
Double Excitation Contribution (+/-): 0.1337 % / 1.1924 %
||T1||/||T2|| : 8.6261
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | -0.571230 |
| 2 1 | 2 3 | 64 | | 0.788875 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.023209 |
| 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | 0.028198 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | -0.048395 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.028367 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | -0.030208 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.198669
Printed all double excitations greater than 0.023031
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.152700
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152951 4.162008
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.152951
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152951 4.162003
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 -124.356154534474598
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3992 %
Double Excitation Contribution (+/-): 0.0782 % / 0.5226 %
||T1||/||T2|| : 12.8630
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.808580 |
| 2 1 | 2 3 | 64 | | 0.567134 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.026385 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.016738 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.017609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.199398
Printed all double excitations greater than 0.015502
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.562386
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2496644880 6.7937163067
2 0.3788045514 10.3077961890
3 0.5505349373 14.9808177012
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.259440840426379
@@ 3 2 -124.130300777019229
@@ 3 3 -123.958570391084720
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0786 %
Double Excitation Contribution : 5.9214 %
||T1||/||T2|| : 3.9860
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.903388 |
| 3 1 | 2 3 | 64 | | 0.330930 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.092178 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.081552 |
| 3 1 1 1 | 22 32 3 2 | 84 87 | 14188 | 0.049305 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | 0.055599 |
| 4 2 1 1 | 15 18 2 2 | 31 49 | 42539 | -0.049305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.193988
Printed all double excitations greater than 0.048668
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3078 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0207 %
Double Excitation Contribution : 6.9793 %
||T1||/||T2|| : 3.6508
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | -0.327487 |
| 3 1 | 2 3 | 64 | | 0.881253 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.111556 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.131142 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.072984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.192894
Printed all double excitations greater than 0.052837
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 61.2832 %
Double Excitation Contribution : 38.7168 %
||T1||/||T2|| : 1.2581
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 3 | 65 | | 0.756489 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.289955 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.277564 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.137275 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | -0.254995 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | 0.250448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9381
Printed all single excitations greater than 0.156567
Printed all double excitations greater than 0.124446
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= 0.550535
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.249694 6.794522
2 0.378833 10.308583
3 0.550616 14.983012
Converged root to diff. -0.000081 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -123.958489766989658
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0817 %
Double Excitation Contribution : 5.9183 %
||T1||/||T2|| : 3.9871
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.903390 |
| 3 1 | 2 3 | 64 | | 0.330974 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.092127 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.081534 |
| 3 1 1 1 | 22 32 3 2 | 84 87 | 14188 | 0.049297 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | 0.055598 |
| 4 2 1 1 | 15 18 2 2 | 31 49 | 42539 | -0.049297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.193991
Printed all double excitations greater than 0.048655
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0247 %
Double Excitation Contribution : 6.9753 %
||T1||/||T2|| : 3.6519
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | -0.327525 |
| 3 1 | 2 3 | 64 | | 0.881259 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.111492 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.131109 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.072980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.192899
Printed all double excitations greater than 0.052822
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 61.4047 %
Double Excitation Contribution : 38.5953 %
||T1||/||T2|| : 1.2613
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 3 | 65 | | 0.757269 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.289163 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.277250 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.137169 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | -0.254299 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | 0.250194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9381
Printed all single excitations greater than 0.156722
Printed all double excitations greater than 0.124250
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= 0.378833
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.250096 6.805448
2 0.379221 10.319138
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= 0.379221
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.250095 6.805428
2 0.379221 10.319119
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -124.129884686795634
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1286 %
Double Excitation Contribution : 5.8714 %
||T1||/||T2|| : 4.0040
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.903437 |
| 3 1 | 2 3 | 64 | | 0.331535 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.091524 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.081313 |
| 3 1 1 1 | 22 32 3 2 | 84 87 | 14188 | 0.049157 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | 0.055559 |
| 4 2 1 1 | 15 18 2 2 | 31 49 | 42539 | -0.049157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.194040
Printed all double excitations greater than 0.048462
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0949 %
Double Excitation Contribution : 6.9051 %
||T1||/||T2|| : 3.6718
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | -0.328069 |
| 3 1 | 2 3 | 64 | | 0.881407 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.110559 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.130462 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.072843 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.192971
Printed all double excitations greater than 0.052555
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.250095
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.250364 6.812744
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.250364
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.250363 6.812731
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -124.258742050444198
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1595 %
Double Excitation Contribution : 5.8405 %
||T1||/||T2|| : 4.0152
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.903518 |
| 3 1 | 2 3 | 64 | | 0.331785 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.091139 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.081168 |
| 3 1 1 1 | 22 32 3 2 | 84 87 | 14188 | 0.049069 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | 0.055540 |
| 4 2 1 1 | 15 18 2 2 | 31 49 | 42539 | -0.049069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.194072
Printed all double excitations greater than 0.048334
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.564179
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1524202077 4.1475648320
2 0.3606164934 9.8128739535
3 0.5591023361 15.2139484811
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.356685120771957
@@ 3 2 -124.148488835062906
@@ 3 3 -123.950002992301833
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1476 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3877 %
Double Excitation Contribution (+/-): 0.0797 % / 0.5326 %
||T1||/||T2|| : 12.7406
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.808979 |
| 3 1 | 2 3 | 64 | | 0.566495 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.026728 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.016826 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.017760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.199387
Printed all double excitations greater than 0.015650
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8129 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6569 %
Double Excitation Contribution (+/-): 0.1365 % / 1.2066 %
||T1||/||T2|| : 8.5707
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | -0.570756 |
| 3 1 | 2 3 | 64 | | 0.789126 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.023289 |
| 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.028674 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | -0.048658 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.028423 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | -0.030265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.198652
Printed all double excitations greater than 0.023178
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3789 %
Double Excitation Contribution (+/-): 0.2364 % / 6.3847 %
||T1||/||T2|| : 3.7554
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 3 | 65 | | 0.953561 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.130047 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.070604 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | -0.123316 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | 0.074483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.193266
Printed all double excitations greater than 0.051463
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= 0.559102
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152426 4.147711
2 0.360624 9.813065
3 0.559111 15.214195
Converged root to diff. -0.000009 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -123.949993931992083
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3877 %
Double Excitation Contribution (+/-): 0.0797 % / 0.5326 %
||T1||/||T2|| : 12.7406
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.808973 |
| 3 1 | 2 3 | 64 | | 0.566502 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.026728 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.016826 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.017760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.199387
Printed all double excitations greater than 0.015650
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6569 %
Double Excitation Contribution (+/-): 0.1365 % / 1.2066 %
||T1||/||T2|| : 8.5707
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | -0.570761 |
| 3 1 | 2 3 | 64 | | 0.789122 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.023290 |
| 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.028674 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | -0.048657 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.028423 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | -0.030265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.198652
Printed all double excitations greater than 0.023178
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3789 %
Double Excitation Contribution (+/-): 0.2364 % / 6.3847 %
||T1||/||T2|| : 3.7554
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 3 | 65 | | 0.953562 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.130046 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.070605 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | -0.123316 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | 0.074483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.193266
Printed all double excitations greater than 0.051463
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= 0.360624
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152700 4.155192
2 0.361077 9.825411
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= 0.361077
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152700 4.155181
2 0.361077 9.825397
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -124.148028626342281
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3937 %
Double Excitation Contribution (+/-): 0.0789 % / 0.5274 %
||T1||/||T2|| : 12.8035
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.808730 |
| 3 1 | 2 3 | 64 | | 0.566882 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.026552 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.016781 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.017678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.199393
Printed all double excitations greater than 0.015573
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6739 %
Double Excitation Contribution (+/-): 0.1337 % / 1.1924 %
||T1||/||T2|| : 8.6261
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | -0.571230 |
| 3 1 | 2 3 | 64 | | 0.788875 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.023209 |
| 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.028198 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | -0.048395 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.028367 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | -0.030208 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.198669
Printed all double excitations greater than 0.023031
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.152700
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152951 4.162008
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.152951
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152951 4.162003
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 -124.356154534474584
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3992 %
Double Excitation Contribution (+/-): 0.0782 % / 0.5226 %
||T1||/||T2|| : 12.8630
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.808580 |
| 3 1 | 2 3 | 64 | | 0.567134 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.026385 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.016738 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.017609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.199398
Printed all double excitations greater than 0.015502
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 51976
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.539258
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4240651130 11.5393987205
2 0.5248178072 14.2810189913
3 0.5344443414 14.5429703115
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.085040215410572
@@ 4 2 -123.984287521255695
@@ 4 3 -123.974660987074842
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.8907 %
Double Excitation Contribution : 70.1093 %
||T1||/||T2|| : 0.6530
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 33 | | 0.506635 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.540580 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.396318 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.396318 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.239464 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.109345
Printed all double excitations greater than 0.167463
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2810 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.2834 %
Double Excitation Contribution : 14.7166 %
||T1||/||T2|| : 2.4073
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.373301 |
| 2 3 | 2 1 | 81 | | 0.217091 |
| 3 2 | 1 1 | 49 | | 0.373301 |
| 3 2 | 2 1 | 50 | | 0.217091 |
| 4 1 | 1 3 | 33 | | 0.683122 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.186042 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.133416 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.133416 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | 0.089599 |
| 4 1 1 1 | 7 13 1 2 | 7 68 | 34273 | 0.077565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.184698
Printed all double excitations greater than 0.076724
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3366 %
Double Excitation Contribution : 8.6634 %
||T1||/||T2|| : 3.2470
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | -0.564846 |
| 2 3 | 2 1 | 81 | | -0.346165 |
| 3 2 | 1 1 | 49 | | 0.564846 |
| 3 2 | 2 1 | 50 | | 0.346165 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.041845 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.041845 |
| 4 2 2 1 | 4 1 1 3 | 97 63 | 10265 | 0.030178 |
| 4 2 2 1 | 9 1 1 3 | 102 63 | 10270 | -0.013328 |
| 4 2 2 1 | 4 2 1 3 | 97 64 | 10429 | 0.025227 |
| 4 2 2 1 | 9 2 1 3 | 102 64 | 10434 | -0.013658 |
| 1 2 3 1 | 40 1 1 3 | 149 63 | 10317 | 0.030178 |
| 1 2 3 1 | 41 1 1 3 | 150 63 | 10318 | 0.013328 |
| 1 2 3 1 | 40 2 1 3 | 149 64 | 10481 | 0.025227 |
| 1 2 3 1 | 41 2 1 3 | 150 64 | 10482 | 0.013658 |
| 3 1 1 2 | 1 1 3 1 | 63 94 | 15315 | -0.030178 |
| 3 1 1 2 | 2 1 3 1 | 64 94 | 15316 | -0.025227 |
| 3 1 1 2 | 1 2 3 1 | 63 95 | 15479 | -0.013328 |
| 3 1 1 2 | 2 2 3 1 | 64 95 | 15480 | -0.013658 |
| 3 1 1 2 | 1 20 3 1 | 63 113 | 18431 | 0.030178 |
| 3 1 1 2 | 2 20 3 1 | 64 113 | 18432 | 0.025227 |
| 3 1 1 2 | 1 25 3 1 | 63 118 | 19251 | -0.013328 |
| 3 1 1 2 | 2 25 3 1 | 64 118 | 19252 | -0.013658 |
| 4 1 1 1 | 11 45 1 2 | 11 100 | 37797 | 0.012776 |
| 4 1 1 1 | 2 45 2 2 | 18 100 | 37804 | 0.013307 |
| 4 1 1 1 | 7 46 1 2 | 7 101 | 37903 | -0.031744 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | 0.016978 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | -0.021398 |
| 4 1 1 1 | 10 46 1 2 | 10 101 | 37906 | 0.021199 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | 37907 | -0.025249 |
| 4 1 1 1 | 12 46 1 2 | 12 101 | 37908 | -0.020782 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | 37910 | -0.017269 |
| 4 1 1 1 | 2 46 2 2 | 18 101 | 37914 | -0.013741 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | 38130 | -0.042563 |
| 4 1 1 1 | 16 48 1 2 | 16 103 | 38132 | -0.019389 |
| 4 1 1 1 | 1 48 2 2 | 17 103 | 38133 | 0.016835 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | 38134 | -0.026027 |
| 4 1 1 1 | 5 48 2 2 | 21 103 | 38137 | -0.012616 |
| 4 1 1 1 | 12 52 2 2 | 28 107 | 38584 | 0.012891 |
| 4 1 1 1 | 3 54 3 2 | 35 109 | 38811 | 0.013465 |
| 4 1 1 1 | 8 54 1 3 | 8 164 | 44834 | -0.012776 |
| 4 1 1 1 | 15 54 1 3 | 15 164 | 44841 | -0.013307 |
| 4 1 1 1 | 4 55 1 3 | 4 165 | 44940 | 0.031744 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | -0.016978 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | 0.021398 |
| 4 1 1 1 | 7 55 1 3 | 7 165 | 44943 | 0.021199 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | 44944 | 0.025249 |
| 4 1 1 1 | 9 55 1 3 | 9 165 | 44945 | 0.020782 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | 44947 | 0.017269 |
| 4 1 1 1 | 15 55 1 3 | 15 165 | 44951 | 0.013741 |
| 3 1 2 1 | 12 13 1 2 | 60 68 | 34326 | -0.021199 |
| 3 1 2 1 | 13 13 1 2 | 61 68 | 34327 | -0.016835 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | 37848 | -0.012906 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | 37850 | 0.016007 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | 37855 | 0.022732 |
| 3 1 2 1 | 29 45 1 2 | 77 100 | 37863 | -0.012770 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.050723 |
| 3 1 2 1 | 15 46 1 2 | 63 101 | 37959 | -0.038080 |
| 3 1 2 1 | 16 46 1 2 | 64 101 | 37960 | 0.034981 |
| 3 1 2 1 | 18 46 1 2 | 66 101 | 37962 | 0.029189 |
| 3 1 2 1 | 19 46 1 2 | 67 101 | 37963 | -0.018481 |
| 3 1 2 1 | 28 47 1 2 | 76 102 | 38082 | 0.014214 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | -0.031079 |
| 3 1 2 1 | 22 48 1 2 | 70 103 | 38186 | -0.027901 |
| 3 1 2 1 | 23 48 1 2 | 71 103 | 38187 | 0.020010 |
| 3 1 2 1 | 25 48 1 2 | 73 103 | 38189 | 0.017050 |
| 3 1 2 1 | 26 48 1 2 | 74 103 | 38190 | -0.012098 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | 44885 | 0.012906 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | 44887 | -0.016007 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | 44892 | -0.022732 |
| 3 1 2 1 | 26 54 1 3 | 74 164 | 44900 | 0.012770 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.050723 |
| 3 1 2 1 | 12 55 1 3 | 60 165 | 44996 | 0.037208 |
| 3 1 2 1 | 13 55 1 3 | 61 165 | 44997 | -0.030584 |
| 3 1 2 1 | 15 55 1 3 | 63 165 | 44999 | -0.023533 |
| 3 1 2 1 | 16 55 1 3 | 64 165 | 45000 | 0.016141 |
| 2 1 3 1 | 12 13 1 2 | 91 68 | 34357 | 0.021199 |
| 2 1 3 1 | 13 13 1 2 | 92 68 | 34358 | 0.016835 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.050723 |
| 2 1 3 1 | 15 46 1 2 | 94 101 | 37990 | -0.037208 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | 37991 | 0.030584 |
| 2 1 3 1 | 18 46 1 2 | 97 101 | 37993 | 0.023533 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | 37994 | -0.016141 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | -0.031951 |
| 2 1 3 1 | 22 48 1 2 | 101 103 | 38217 | -0.027901 |
| 2 1 3 1 | 23 48 1 2 | 102 103 | 38218 | 0.017356 |
| 2 1 3 1 | 25 48 1 2 | 104 103 | 38220 | 0.013257 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.050723 |
| 2 1 3 1 | 12 55 1 3 | 91 165 | 45027 | 0.038080 |
| 2 1 3 1 | 13 55 1 3 | 92 165 | 45028 | -0.034981 |
| 2 1 3 1 | 15 55 1 3 | 94 165 | 45030 | -0.029189 |
| 2 1 3 1 | 16 55 1 3 | 95 165 | 45031 | 0.018481 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | 45167 | 0.042563 |
| 4 2 1 2 | 13 2 1 1 | 13 167 | 45169 | 0.019389 |
| 4 2 1 2 | 14 2 1 1 | 14 167 | 45170 | 0.016835 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | 45171 | 0.026027 |
| 4 2 1 2 | 2 2 2 1 | 18 167 | 45174 | 0.012616 |
| 4 2 1 2 | 9 6 2 1 | 25 171 | 45621 | -0.012891 |
| 4 2 1 2 | 16 8 2 1 | 32 173 | 45848 | -0.013465 |
| 3 2 2 2 | 25 1 1 1 | 73 166 | 45119 | -0.014214 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | 0.031951 |
| 3 2 2 2 | 19 2 1 1 | 67 167 | 45223 | 0.027901 |
| 3 2 2 2 | 20 2 1 1 | 68 167 | 45224 | -0.017356 |
| 3 2 2 2 | 22 2 1 1 | 70 167 | 45226 | -0.013257 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | 0.031079 |
| 2 2 3 2 | 19 2 1 1 | 98 167 | 45254 | 0.027901 |
| 2 2 3 2 | 20 2 1 1 | 99 167 | 45255 | -0.020010 |
| 2 2 3 2 | 22 2 1 1 | 101 167 | 45257 | -0.017050 |
| 2 2 3 2 | 23 2 1 1 | 102 167 | 45258 | 0.012098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.191140
Printed all double excitations greater than 0.011773
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= 0.534444
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.424107 11.540545
2 0.524833 14.281420
3 0.534456 14.543278
Converged root to diff. -0.000011 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -123.974649677008173
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.8996 %
Double Excitation Contribution : 70.1004 %
||T1||/||T2|| : 0.6531
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 33 | | 0.506755 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.540547 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.396292 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.396292 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.239449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.109361
Printed all double excitations greater than 0.167452
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.2805 %
Double Excitation Contribution : 14.7195 %
||T1||/||T2|| : 2.4070
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.373344 |
| 2 3 | 2 1 | 81 | | 0.217103 |
| 3 2 | 1 1 | 49 | | 0.373344 |
| 3 2 | 2 1 | 50 | | 0.217103 |
| 4 1 | 1 3 | 33 | | 0.683045 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.186112 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.133458 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.133458 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | 0.089585 |
| 4 1 1 1 | 7 13 1 2 | 7 68 | 34273 | 0.077559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.184695
Printed all double excitations greater than 0.076732
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3412 %
Double Excitation Contribution : 8.6588 %
||T1||/||T2|| : 3.2479
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | -0.564862 |
| 2 3 | 2 1 | 81 | | -0.346175 |
| 3 2 | 1 1 | 49 | | 0.564862 |
| 3 2 | 2 1 | 50 | | 0.346175 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.041856 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.041856 |
| 4 2 2 1 | 4 1 1 3 | 97 63 | 10265 | 0.030170 |
| 4 2 2 1 | 9 1 1 3 | 102 63 | 10270 | -0.013327 |
| 4 2 2 1 | 4 2 1 3 | 97 64 | 10429 | 0.025222 |
| 4 2 2 1 | 9 2 1 3 | 102 64 | 10434 | -0.013657 |
| 1 2 3 1 | 40 1 1 3 | 149 63 | 10317 | 0.030170 |
| 1 2 3 1 | 41 1 1 3 | 150 63 | 10318 | 0.013327 |
| 1 2 3 1 | 40 2 1 3 | 149 64 | 10481 | 0.025222 |
| 1 2 3 1 | 41 2 1 3 | 150 64 | 10482 | 0.013657 |
| 3 1 1 2 | 1 1 3 1 | 63 94 | 15315 | -0.030170 |
| 3 1 1 2 | 2 1 3 1 | 64 94 | 15316 | -0.025222 |
| 3 1 1 2 | 1 2 3 1 | 63 95 | 15479 | -0.013327 |
| 3 1 1 2 | 2 2 3 1 | 64 95 | 15480 | -0.013657 |
| 3 1 1 2 | 1 20 3 1 | 63 113 | 18431 | 0.030170 |
| 3 1 1 2 | 2 20 3 1 | 64 113 | 18432 | 0.025222 |
| 3 1 1 2 | 1 25 3 1 | 63 118 | 19251 | -0.013327 |
| 3 1 1 2 | 2 25 3 1 | 64 118 | 19252 | -0.013657 |
| 4 1 1 1 | 11 45 1 2 | 11 100 | 37797 | 0.012773 |
| 4 1 1 1 | 2 45 2 2 | 18 100 | 37804 | 0.013305 |
| 4 1 1 1 | 7 46 1 2 | 7 101 | 37903 | -0.031735 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | 0.016968 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | -0.021393 |
| 4 1 1 1 | 10 46 1 2 | 10 101 | 37906 | 0.021195 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | 37907 | -0.025244 |
| 4 1 1 1 | 12 46 1 2 | 12 101 | 37908 | -0.020777 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | 37910 | -0.017266 |
| 4 1 1 1 | 2 46 2 2 | 18 101 | 37914 | -0.013740 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | 38130 | -0.042549 |
| 4 1 1 1 | 16 48 1 2 | 16 103 | 38132 | -0.019386 |
| 4 1 1 1 | 1 48 2 2 | 17 103 | 38133 | 0.016833 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | 38134 | -0.026021 |
| 4 1 1 1 | 5 48 2 2 | 21 103 | 38137 | -0.012614 |
| 4 1 1 1 | 12 52 2 2 | 28 107 | 38584 | 0.012887 |
| 4 1 1 1 | 3 54 3 2 | 35 109 | 38811 | 0.013463 |
| 4 1 1 1 | 8 54 1 3 | 8 164 | 44834 | -0.012773 |
| 4 1 1 1 | 15 54 1 3 | 15 164 | 44841 | -0.013305 |
| 4 1 1 1 | 4 55 1 3 | 4 165 | 44940 | 0.031735 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | -0.016968 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | 0.021393 |
| 4 1 1 1 | 7 55 1 3 | 7 165 | 44943 | 0.021195 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | 44944 | 0.025244 |
| 4 1 1 1 | 9 55 1 3 | 9 165 | 44945 | 0.020777 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | 44947 | 0.017266 |
| 4 1 1 1 | 15 55 1 3 | 15 165 | 44951 | 0.013740 |
| 3 1 2 1 | 12 13 1 2 | 60 68 | 34326 | -0.021195 |
| 3 1 2 1 | 13 13 1 2 | 61 68 | 34327 | -0.016833 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | 37848 | -0.012900 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | 37850 | 0.015999 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | 37855 | 0.022725 |
| 3 1 2 1 | 29 45 1 2 | 77 100 | 37863 | -0.012769 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.050694 |
| 3 1 2 1 | 15 46 1 2 | 63 101 | 37959 | -0.038062 |
| 3 1 2 1 | 16 46 1 2 | 64 101 | 37960 | 0.034969 |
| 3 1 2 1 | 18 46 1 2 | 66 101 | 37962 | 0.029180 |
| 3 1 2 1 | 19 46 1 2 | 67 101 | 37963 | -0.018479 |
| 3 1 2 1 | 28 47 1 2 | 76 102 | 38082 | 0.014211 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | -0.031067 |
| 3 1 2 1 | 22 48 1 2 | 70 103 | 38186 | -0.027889 |
| 3 1 2 1 | 23 48 1 2 | 71 103 | 38187 | 0.020005 |
| 3 1 2 1 | 25 48 1 2 | 73 103 | 38189 | 0.017045 |
| 3 1 2 1 | 26 48 1 2 | 74 103 | 38190 | -0.012097 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | 44885 | 0.012900 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | 44887 | -0.015999 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | 44892 | -0.022725 |
| 3 1 2 1 | 26 54 1 3 | 74 164 | 44900 | 0.012769 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.050694 |
| 3 1 2 1 | 12 55 1 3 | 60 165 | 44996 | 0.037191 |
| 3 1 2 1 | 13 55 1 3 | 61 165 | 44997 | -0.030573 |
| 3 1 2 1 | 15 55 1 3 | 63 165 | 44999 | -0.023526 |
| 3 1 2 1 | 16 55 1 3 | 64 165 | 45000 | 0.016141 |
| 2 1 3 1 | 12 13 1 2 | 91 68 | 34357 | 0.021195 |
| 2 1 3 1 | 13 13 1 2 | 92 68 | 34358 | 0.016833 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.050694 |
| 2 1 3 1 | 15 46 1 2 | 94 101 | 37990 | -0.037191 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | 37991 | 0.030573 |
| 2 1 3 1 | 18 46 1 2 | 97 101 | 37993 | 0.023526 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | 37994 | -0.016141 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | -0.031937 |
| 2 1 3 1 | 22 48 1 2 | 101 103 | 38217 | -0.027889 |
| 2 1 3 1 | 23 48 1 2 | 102 103 | 38218 | 0.017351 |
| 2 1 3 1 | 25 48 1 2 | 104 103 | 38220 | 0.013254 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.050694 |
| 2 1 3 1 | 12 55 1 3 | 91 165 | 45027 | 0.038062 |
| 2 1 3 1 | 13 55 1 3 | 92 165 | 45028 | -0.034969 |
| 2 1 3 1 | 15 55 1 3 | 94 165 | 45030 | -0.029180 |
| 2 1 3 1 | 16 55 1 3 | 95 165 | 45031 | 0.018479 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | 45167 | 0.042549 |
| 4 2 1 2 | 13 2 1 1 | 13 167 | 45169 | 0.019386 |
| 4 2 1 2 | 14 2 1 1 | 14 167 | 45170 | 0.016833 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | 45171 | 0.026021 |
| 4 2 1 2 | 2 2 2 1 | 18 167 | 45174 | 0.012614 |
| 4 2 1 2 | 9 6 2 1 | 25 171 | 45621 | -0.012887 |
| 4 2 1 2 | 16 8 2 1 | 32 173 | 45848 | -0.013463 |
| 3 2 2 2 | 25 1 1 1 | 73 166 | 45119 | -0.014211 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | 0.031937 |
| 3 2 2 2 | 19 2 1 1 | 67 167 | 45223 | 0.027889 |
| 3 2 2 2 | 20 2 1 1 | 68 167 | 45224 | -0.017351 |
| 3 2 2 2 | 22 2 1 1 | 70 167 | 45226 | -0.013254 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | 0.031067 |
| 2 2 3 2 | 19 2 1 1 | 98 167 | 45254 | 0.027889 |
| 2 2 3 2 | 20 2 1 1 | 99 167 | 45255 | -0.020005 |
| 2 2 3 2 | 22 2 1 1 | 101 167 | 45257 | -0.017045 |
| 2 2 3 2 | 23 2 1 1 | 102 167 | 45258 | 0.012097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.191145
Printed all double excitations greater than 0.011770
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= 0.524833
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.424191 11.542828
2 0.524861 14.282196
Converged root to diff. -0.000029 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -123.984244268259175
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.9346 %
Double Excitation Contribution : 70.0654 %
||T1||/||T2|| : 0.6536
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 33 | | 0.507090 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.540338 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.396229 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.396229 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.239438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.109425
Printed all double excitations greater than 0.167410
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.2776 %
Double Excitation Contribution : 14.7224 %
||T1||/||T2|| : 2.4067
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.373459 |
| 2 3 | 2 1 | 81 | | 0.217156 |
| 3 2 | 1 1 | 49 | | 0.373459 |
| 3 2 | 2 1 | 50 | | 0.217156 |
| 4 1 | 1 3 | 33 | | 0.682861 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.186183 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.133534 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.133534 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | 0.089551 |
| 4 1 1 1 | 7 13 1 2 | 7 68 | 34273 | 0.077542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.184692
Printed all double excitations greater than 0.076739
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.424191
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.425030 11.565661
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.425030
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.425024 11.565480
Converged root to diff. 0.000007 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.084081741679142
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.3266 %
Double Excitation Contribution : 69.6734 %
||T1||/||T2|| : 0.6597
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 33 | | 0.510742 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.538340 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.395277 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.395277 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.239199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.110139
Printed all double excitations greater than 0.166941
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 103842
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.526246
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4303229937 11.7096843161
2 0.4839836006 13.1698637071
3 0.5231438144 14.2354673319
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.078782334725489
@@ 4 2 -124.025121727836449
@@ 4 3 -123.985961513988855
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.9794 %
Double Excitation Contribution (+/-): 0.9281 % / 82.0925 %
||T1||/||T2|| : 0.4522
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.243300 |
| 2 3 | 2 1 | 81 | | 0.152269 |
| 3 2 | 1 1 | 49 | | -0.243300 |
| 3 2 | 2 1 | 50 | | -0.152269 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.572760 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.430613 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.430613 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | 0.272333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.082412
Printed all double excitations greater than 0.182231
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5798 %
Double Excitation Contribution (+/-): 0.1641 % / 1.2561 %
||T1||/||T2|| : 8.3315
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 33 | | 0.953096 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.026831 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.026831 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | -0.044410 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.028767 |
| 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | -0.031313 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | -0.028170 |
| 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | -0.027111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.198575
Printed all double excitations greater than 0.023834
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2542 %
Double Excitation Contribution (+/-): 0.5291 % / 2.2167 %
||T1||/||T2|| : 5.9514
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.556136 |
| 2 3 | 2 1 | 81 | | 0.347641 |
| 3 2 | 1 1 | 49 | | 0.556136 |
| 3 2 | 2 1 | 50 | | 0.347641 |
| 4 1 | 1 3 | 33 | | -0.257995 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.030850 |
| 3 2 1 1 | 4 1 3 3 | 66 63 | (-) 10234 | 0.009534 |
| 3 2 1 1 | 5 1 3 3 | 67 63 | (-) 10235 | 0.008006 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.030850 |
| 3 2 1 1 | 1 4 3 3 | 63 66 | (-) 10723 | -0.009534 |
| 3 2 1 1 | 1 5 3 3 | 63 67 | (-) 10887 | -0.008006 |
| 4 2 2 1 | 2 1 1 3 | 95 63 | (-) 10263 | -0.007108 |
| 4 2 2 1 | 3 1 1 3 | 96 63 | (-) 10264 | 0.008845 |
| 4 2 2 1 | 4 1 1 3 | 97 63 | (-) 10265 | 0.011244 |
| 4 2 2 1 | 2 2 1 3 | 95 64 | (-) 10427 | -0.008538 |
| 4 2 2 1 | 4 2 1 3 | 97 64 | (-) 10429 | 0.010208 |
| 4 2 2 1 | 6 2 1 3 | 99 64 | (-) 10431 | 0.007514 |
| 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | -0.019984 |
| 1 2 3 1 | 41 1 1 3 | 150 63 | (-) 10318 | -0.008404 |
| 1 2 3 1 | 40 2 1 3 | 149 64 | (-) 10481 | -0.016692 |
| 1 2 3 1 | 41 2 1 3 | 150 64 | (-) 10482 | -0.007891 |
| 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | 0.019984 |
| 3 1 1 2 | 2 1 3 1 | 64 94 | (-) 15316 | 0.016692 |
| 3 1 1 2 | 1 2 3 1 | 63 95 | (-) 15479 | 0.008404 |
| 3 1 1 2 | 2 2 3 1 | 64 95 | (-) 15480 | 0.007891 |
| 3 1 1 2 | 1 18 3 1 | 63 111 | (-) 18103 | 0.007108 |
| 3 1 1 2 | 2 18 3 1 | 64 111 | (-) 18104 | 0.008538 |
| 3 1 1 2 | 1 19 3 1 | 63 112 | (-) 18267 | -0.008845 |
| 3 1 1 2 | 1 20 3 1 | 63 113 | (-) 18431 | 0.011244 |
| 3 1 1 2 | 2 20 3 1 | 64 113 | (-) 18432 | 0.010208 |
| 3 1 1 2 | 2 22 3 1 | 64 115 | (-) 18760 | -0.007514 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.015319 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | 0.009197 |
| 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | 0.009948 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.008963 |
| 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | 0.007945 |
| 4 1 1 1 | 7 46 1 2 | 7 101 | (+) 37903 | -0.012966 |
| 4 1 1 1 | 7 46 1 2 | 7 101 | (-) 37903 | 0.015661 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | 0.008882 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | -0.007938 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | -0.014177 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | 0.010081 |
| 4 1 1 1 | 10 46 1 2 | 10 101 | (-) 37906 | -0.010276 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | (+) 37907 | -0.009034 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | (-) 37907 | 0.012366 |
| 4 1 1 1 | 12 46 1 2 | 12 101 | (+) 37908 | -0.010942 |
| 4 1 1 1 | 12 46 1 2 | 12 101 | (-) 37908 | 0.010077 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | -0.010261 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | 0.008471 |
| 4 1 1 1 | 2 46 2 2 | 18 101 | (-) 37914 | 0.006856 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | (+) 38130 | -0.015760 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | (-) 38130 | 0.021216 |
| 4 1 1 1 | 16 48 1 2 | 16 103 | (+) 38132 | -0.011757 |
| 4 1 1 1 | 16 48 1 2 | 16 103 | (-) 38132 | 0.009199 |
| 4 1 1 1 | 1 48 2 2 | 17 103 | (-) 38133 | -0.007965 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | (+) 38134 | -0.009397 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | (-) 38134 | 0.012950 |
| 4 1 1 1 | 5 48 2 2 | 21 103 | (+) 38137 | -0.008167 |
| 4 1 1 1 | 12 52 2 2 | 28 107 | (-) 38584 | -0.006675 |
| 4 1 1 1 | 3 54 3 2 | 35 109 | (-) 38811 | -0.006720 |
| 4 1 1 1 | 4 55 1 3 | 4 165 | (+) 44940 | -0.012966 |
| 4 1 1 1 | 4 55 1 3 | 4 165 | (-) 44940 | 0.015661 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | 0.008882 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | -0.007938 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | -0.014177 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | 0.010081 |
| 4 1 1 1 | 7 55 1 3 | 7 165 | (-) 44943 | 0.010276 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | (+) 44944 | -0.009034 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | (-) 44944 | 0.012366 |
| 4 1 1 1 | 9 55 1 3 | 9 165 | (+) 44945 | -0.010942 |
| 4 1 1 1 | 9 55 1 3 | 9 165 | (-) 44945 | 0.010077 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | -0.010261 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | 0.008471 |
| 4 1 1 1 | 15 55 1 3 | 15 165 | (-) 44951 | 0.006856 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | -0.007873 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (+) 37855 | 0.009430 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | -0.011256 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.024265 |
| 3 1 2 1 | 15 46 1 2 | 63 101 | (-) 37959 | 0.017974 |
| 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | -0.017138 |
| 3 1 2 1 | 18 46 1 2 | 66 101 | (-) 37962 | -0.014532 |
| 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | 0.009217 |
| 3 1 2 1 | 28 47 1 2 | 76 102 | (-) 38082 | -0.007250 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | 0.014669 |
| 3 1 2 1 | 22 48 1 2 | 70 103 | (-) 38186 | 0.012597 |
| 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | -0.009911 |
| 3 1 2 1 | 25 48 1 2 | 73 103 | (-) 38189 | -0.008396 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | -0.007873 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (+) 44892 | 0.009430 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | -0.011256 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.019857 |
| 3 1 2 1 | 12 55 1 3 | 60 165 | (-) 44996 | 0.015314 |
| 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | -0.013912 |
| 3 1 2 1 | 15 55 1 3 | 63 165 | (-) 44999 | -0.011003 |
| 3 1 2 1 | 16 55 1 3 | 64 165 | (-) 45000 | 0.007499 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.019857 |
| 2 1 3 1 | 15 46 1 2 | 94 101 | (-) 37990 | 0.015314 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | 0.010434 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | -0.013912 |
| 2 1 3 1 | 18 46 1 2 | 97 101 | (+) 37993 | 0.008116 |
| 2 1 3 1 | 18 46 1 2 | 97 101 | (-) 37993 | -0.011003 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | (+) 37994 | -0.006889 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | (-) 37994 | 0.007499 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | 0.012478 |
| 2 1 3 1 | 22 48 1 2 | 101 103 | (-) 38217 | 0.012284 |
| 2 1 3 1 | 23 48 1 2 | 102 103 | (-) 38218 | -0.007966 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.024265 |
| 2 1 3 1 | 12 55 1 3 | 91 165 | (-) 45027 | 0.017974 |
| 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | -0.017138 |
| 2 1 3 1 | 15 55 1 3 | 94 165 | (-) 45030 | -0.014532 |
| 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | 0.009217 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | (+) 45167 | -0.015760 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | (-) 45167 | 0.021216 |
| 4 2 1 2 | 13 2 1 1 | 13 167 | (+) 45169 | -0.011757 |
| 4 2 1 2 | 13 2 1 1 | 13 167 | (-) 45169 | 0.009199 |
| 4 2 1 2 | 14 2 1 1 | 14 167 | (-) 45170 | 0.007965 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | (+) 45171 | -0.009397 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | (-) 45171 | 0.012950 |
| 4 2 1 2 | 2 2 2 1 | 18 167 | (+) 45174 | -0.008167 |
| 4 2 1 2 | 9 6 2 1 | 25 171 | (-) 45621 | -0.006675 |
| 4 2 1 2 | 16 8 2 1 | 32 173 | (-) 45848 | -0.006720 |
| 3 2 2 2 | 25 1 1 1 | 73 166 | (-) 45119 | -0.007250 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | 0.012478 |
| 3 2 2 2 | 19 2 1 1 | 67 167 | (-) 45223 | 0.012284 |
| 3 2 2 2 | 20 2 1 1 | 68 167 | (-) 45224 | -0.007966 |
| 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | -0.010434 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | 0.014669 |
| 2 2 3 2 | 19 2 1 1 | 98 167 | (-) 45254 | 0.012597 |
| 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | -0.009911 |
| 2 2 3 2 | 22 2 1 1 | 101 167 | (-) 45257 | -0.008396 |
| 2 2 3 2 | 8 8 1 1 | 87 173 | (+) 45903 | -0.008116 |
| 2 2 3 2 | 15 10 1 1 | 94 175 | (+) 46130 | 0.006889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.197235
Printed all double excitations greater than 0.006628
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= 0.523144
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.430353 11.710508
2 0.483986 13.169939
3 0.523135 14.235218
Converged root to diff. 0.000009 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -123.985970671819004
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.9794 %
Double Excitation Contribution (+/-): 0.9281 % / 82.0925 %
||T1||/||T2|| : 0.4522
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.243300 |
| 2 3 | 2 1 | 81 | | 0.152269 |
| 3 2 | 1 1 | 49 | | -0.243300 |
| 3 2 | 2 1 | 50 | | -0.152269 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.572760 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.430613 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.430613 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | 0.272333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.082412
Printed all double excitations greater than 0.182231
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5798 %
Double Excitation Contribution (+/-): 0.1641 % / 1.2561 %
||T1||/||T2|| : 8.3315
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 33 | | 0.953074 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.026829 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.026829 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | -0.044408 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.028766 |
| 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | -0.031312 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | -0.028169 |
| 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | -0.027110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.198575
Printed all double excitations greater than 0.023834
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2542 %
Double Excitation Contribution (+/-): 0.5291 % / 2.2167 %
||T1||/||T2|| : 5.9514
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.556128 |
| 2 3 | 2 1 | 81 | | 0.347636 |
| 3 2 | 1 1 | 49 | | 0.556128 |
| 3 2 | 2 1 | 50 | | 0.347636 |
| 4 1 | 1 3 | 33 | | -0.258045 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.030851 |
| 3 2 1 1 | 4 1 3 3 | 66 63 | (-) 10234 | 0.009535 |
| 3 2 1 1 | 5 1 3 3 | 67 63 | (-) 10235 | 0.008006 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.030851 |
| 3 2 1 1 | 1 4 3 3 | 63 66 | (-) 10723 | -0.009535 |
| 3 2 1 1 | 1 5 3 3 | 63 67 | (-) 10887 | -0.008006 |
| 4 2 2 1 | 2 1 1 3 | 95 63 | (-) 10263 | -0.007108 |
| 4 2 2 1 | 3 1 1 3 | 96 63 | (-) 10264 | 0.008845 |
| 4 2 2 1 | 4 1 1 3 | 97 63 | (-) 10265 | 0.011244 |
| 4 2 2 1 | 2 2 1 3 | 95 64 | (-) 10427 | -0.008538 |
| 4 2 2 1 | 4 2 1 3 | 97 64 | (-) 10429 | 0.010208 |
| 4 2 2 1 | 6 2 1 3 | 99 64 | (-) 10431 | 0.007514 |
| 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | -0.019984 |
| 1 2 3 1 | 41 1 1 3 | 150 63 | (-) 10318 | -0.008404 |
| 1 2 3 1 | 40 2 1 3 | 149 64 | (-) 10481 | -0.016693 |
| 1 2 3 1 | 41 2 1 3 | 150 64 | (-) 10482 | -0.007891 |
| 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | 0.019984 |
| 3 1 1 2 | 2 1 3 1 | 64 94 | (-) 15316 | 0.016693 |
| 3 1 1 2 | 1 2 3 1 | 63 95 | (-) 15479 | 0.008404 |
| 3 1 1 2 | 2 2 3 1 | 64 95 | (-) 15480 | 0.007891 |
| 3 1 1 2 | 1 18 3 1 | 63 111 | (-) 18103 | 0.007108 |
| 3 1 1 2 | 2 18 3 1 | 64 111 | (-) 18104 | 0.008538 |
| 3 1 1 2 | 1 19 3 1 | 63 112 | (-) 18267 | -0.008845 |
| 3 1 1 2 | 1 20 3 1 | 63 113 | (-) 18431 | 0.011244 |
| 3 1 1 2 | 2 20 3 1 | 64 113 | (-) 18432 | 0.010208 |
| 3 1 1 2 | 2 22 3 1 | 64 115 | (-) 18760 | -0.007514 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.015321 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | 0.009198 |
| 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | 0.009950 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.008964 |
| 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | 0.007947 |
| 4 1 1 1 | 7 46 1 2 | 7 101 | (+) 37903 | -0.012966 |
| 4 1 1 1 | 7 46 1 2 | 7 101 | (-) 37903 | 0.015660 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | 0.008881 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | -0.007938 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | -0.014176 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | 0.010080 |
| 4 1 1 1 | 10 46 1 2 | 10 101 | (-) 37906 | -0.010276 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | (+) 37907 | -0.009034 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | (-) 37907 | 0.012366 |
| 4 1 1 1 | 12 46 1 2 | 12 101 | (+) 37908 | -0.010942 |
| 4 1 1 1 | 12 46 1 2 | 12 101 | (-) 37908 | 0.010077 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | -0.010261 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | 0.008471 |
| 4 1 1 1 | 2 46 2 2 | 18 101 | (-) 37914 | 0.006855 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | (+) 38130 | -0.015759 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | (-) 38130 | 0.021215 |
| 4 1 1 1 | 16 48 1 2 | 16 103 | (+) 38132 | -0.011757 |
| 4 1 1 1 | 16 48 1 2 | 16 103 | (-) 38132 | 0.009199 |
| 4 1 1 1 | 1 48 2 2 | 17 103 | (-) 38133 | -0.007964 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | (+) 38134 | -0.009397 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | (-) 38134 | 0.012950 |
| 4 1 1 1 | 5 48 2 2 | 21 103 | (+) 38137 | -0.008167 |
| 4 1 1 1 | 12 52 2 2 | 28 107 | (-) 38584 | -0.006675 |
| 4 1 1 1 | 3 54 3 2 | 35 109 | (-) 38811 | -0.006720 |
| 4 1 1 1 | 4 55 1 3 | 4 165 | (+) 44940 | -0.012966 |
| 4 1 1 1 | 4 55 1 3 | 4 165 | (-) 44940 | 0.015660 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | 0.008881 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | -0.007938 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | -0.014176 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | 0.010080 |
| 4 1 1 1 | 7 55 1 3 | 7 165 | (-) 44943 | 0.010276 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | (+) 44944 | -0.009034 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | (-) 44944 | 0.012366 |
| 4 1 1 1 | 9 55 1 3 | 9 165 | (+) 44945 | -0.010942 |
| 4 1 1 1 | 9 55 1 3 | 9 165 | (-) 44945 | 0.010077 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | -0.010261 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | 0.008471 |
| 4 1 1 1 | 15 55 1 3 | 15 165 | (-) 44951 | 0.006855 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | -0.007873 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (+) 37855 | 0.009430 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | -0.011256 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.024265 |
| 3 1 2 1 | 15 46 1 2 | 63 101 | (-) 37959 | 0.017974 |
| 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | -0.017137 |
| 3 1 2 1 | 18 46 1 2 | 66 101 | (-) 37962 | -0.014532 |
| 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | 0.009217 |
| 3 1 2 1 | 28 47 1 2 | 76 102 | (-) 38082 | -0.007250 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | 0.014669 |
| 3 1 2 1 | 22 48 1 2 | 70 103 | (-) 38186 | 0.012597 |
| 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | -0.009911 |
| 3 1 2 1 | 25 48 1 2 | 73 103 | (-) 38189 | -0.008396 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | -0.007873 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (+) 44892 | 0.009430 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | -0.011256 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.019857 |
| 3 1 2 1 | 12 55 1 3 | 60 165 | (-) 44996 | 0.015314 |
| 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | -0.013911 |
| 3 1 2 1 | 15 55 1 3 | 63 165 | (-) 44999 | -0.011003 |
| 3 1 2 1 | 16 55 1 3 | 64 165 | (-) 45000 | 0.007499 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.019857 |
| 2 1 3 1 | 15 46 1 2 | 94 101 | (-) 37990 | 0.015314 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | 0.010433 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | -0.013911 |
| 2 1 3 1 | 18 46 1 2 | 97 101 | (+) 37993 | 0.008115 |
| 2 1 3 1 | 18 46 1 2 | 97 101 | (-) 37993 | -0.011003 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | (+) 37994 | -0.006888 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | (-) 37994 | 0.007499 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | 0.012478 |
| 2 1 3 1 | 22 48 1 2 | 101 103 | (-) 38217 | 0.012284 |
| 2 1 3 1 | 23 48 1 2 | 102 103 | (-) 38218 | -0.007966 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.024265 |
| 2 1 3 1 | 12 55 1 3 | 91 165 | (-) 45027 | 0.017974 |
| 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | -0.017137 |
| 2 1 3 1 | 15 55 1 3 | 94 165 | (-) 45030 | -0.014532 |
| 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | 0.009217 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | (+) 45167 | -0.015759 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | (-) 45167 | 0.021215 |
| 4 2 1 2 | 13 2 1 1 | 13 167 | (+) 45169 | -0.011757 |
| 4 2 1 2 | 13 2 1 1 | 13 167 | (-) 45169 | 0.009199 |
| 4 2 1 2 | 14 2 1 1 | 14 167 | (-) 45170 | 0.007964 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | (+) 45171 | -0.009397 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | (-) 45171 | 0.012950 |
| 4 2 1 2 | 2 2 2 1 | 18 167 | (+) 45174 | -0.008167 |
| 4 2 1 2 | 9 6 2 1 | 25 171 | (-) 45621 | -0.006675 |
| 4 2 1 2 | 16 8 2 1 | 32 173 | (-) 45848 | -0.006720 |
| 3 2 2 2 | 25 1 1 1 | 73 166 | (-) 45119 | -0.007250 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | 0.012478 |
| 3 2 2 2 | 19 2 1 1 | 67 167 | (-) 45223 | 0.012284 |
| 3 2 2 2 | 20 2 1 1 | 68 167 | (-) 45224 | -0.007966 |
| 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | -0.010433 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | 0.014669 |
| 2 2 3 2 | 19 2 1 1 | 98 167 | (-) 45254 | 0.012597 |
| 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | -0.009911 |
| 2 2 3 2 | 22 2 1 1 | 101 167 | (-) 45257 | -0.008396 |
| 2 2 3 2 | 8 8 1 1 | 87 173 | (+) 45903 | -0.008115 |
| 2 2 3 2 | 15 10 1 1 | 94 175 | (+) 46130 | 0.006888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.197235
Printed all double excitations greater than 0.006628
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= 0.483986
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.430813 11.723024
2 0.484057 13.171865
Converged root to diff. -0.000071 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.025048165145293
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.0856 %
Double Excitation Contribution (+/-): 0.9221 % / 81.9923 %
||T1||/||T2|| : 0.4539
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.244036 |
| 2 3 | 2 1 | 81 | | 0.152786 |
| 3 2 | 1 1 | 49 | | -0.244036 |
| 3 2 | 2 1 | 50 | | -0.152786 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.572247 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.430447 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.430447 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | 0.272312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.082669
Printed all double excitations greater than 0.182115
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5824 %
Double Excitation Contribution (+/-): 0.1636 % / 1.2540 %
||T1||/||T2|| : 8.3393
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 33 | | 0.953060 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.026814 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.026814 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | -0.044369 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.028755 |
| 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | -0.031301 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | -0.028152 |
| 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | -0.027107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.198577
Printed all double excitations greater than 0.023812
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.430813
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.431414 11.739360
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.431414
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.431408 11.739212
Converged root to diff. 0.000005 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.077697199518042
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.2252 %
Double Excitation Contribution (+/-): 0.9155 % / 81.8592 %
||T1||/||T2|| : 0.4562
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.245012 |
| 2 3 | 2 1 | 81 | | 0.153446 |
| 3 2 | 1 1 | 49 | | -0.245012 |
| 3 2 | 2 1 | 50 | | -0.153446 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.571593 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.430215 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.430215 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | 0.272234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.083007
Printed all double excitations greater than 0.181961
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -124.1404192292
Total MP2 energy: -124.4876370784
Total CC2 energy: -124.4914018036
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3135230 | 8.53139 | 68810.336 | 97.24 |
| ^1A1 | 2 | 0.3541133 | 9.63591 | 77718.892 | 97.45 |
| ^1A1 | 3 | 0.5135608 | 13.97470 | 112713.556 | 97.01 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2818853 | 7.67049 | 61866.671 | 99.45 |
| ^3A1 | 2 | 0.3220602 | 8.76370 | 70684.051 | 99.55 |
| ^3A1 | 3 | 0.4756710 | 12.94367 | 104397.709 | 99.28 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2526704 | 6.87551 | 55454.752 | 97.03 |
| ^1B1 | 2 | 0.3817437 | 10.38777 | 83783.053 | 97.00 |
| ^1B1 | 3 | 0.5735368 | 15.60673 | 125876.773 | 96.36 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1483201 | 4.03599 | 32552.493 | 99.70 |
| ^3B1 | 2 | 0.3620863 | 9.85287 | 79468.758 | 99.37 |
| ^3B1 | 3 | 0.5645302 | 15.36165 | 123900.055 | 99.38 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2526704 | 6.87551 | 55454.752 | 97.03 |
| ^1B2 | 2 | 0.3817437 | 10.38777 | 83783.053 | 97.00 |
| ^1B2 | 3 | 0.5735368 | 15.60673 | 125876.773 | 96.36 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1483201 | 4.03599 | 32552.493 | 99.70 |
| ^3B2 | 2 | 0.3620863 | 9.85287 | 79468.758 | 99.37 |
| ^3B2 | 3 | 0.5645302 | 15.36165 | 123900.055 | 99.38 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4991024 | 13.58127 | 109540.312 | 95.63 |
| ^1A2 | 2 | 0.5352522 | 14.56495 | 117474.275 | 94.87 |
| ^1A2 | 3 | 0.5364468 | 14.59746 | 117736.470 | 94.38 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4860041 | 13.22485 | 106665.577 | 99.42 |
| ^3A2 | 2 | 0.5247740 | 14.27983 | 115174.587 | 98.46 |
| ^3A2 | 3 | 0.5345053 | 14.54463 | 117310.354 | 98.16 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.1778788391
2 ^1A1 -124.1372884746
3 ^1A1 -123.9778410491
1 ^3A1 -124.2095165079
2 ^3A1 -124.1693415655
3 ^3A1 -124.0157308372
1 ^1B1 -124.2387313603
2 ^1B1 -124.1096581222
3 ^1B1 -123.9178650213
1 ^3B1 -124.3430817293
2 ^3B1 -124.1293154967
3 ^3B1 -123.9268716087
1 ^1B2 -124.2387313603
2 ^1B2 -124.1096581222
3 ^1B2 -123.9178650213
1 ^3B2 -124.3430817293
2 ^3B2 -124.1293154967
3 ^3B2 -123.9268716087
1 ^1A2 -123.9922994116
2 ^1A2 -123.9561496203
3 ^1A2 -123.9549549712
1 ^3A2 -124.0053976685
2 ^3A2 -123.9666277677
3 ^3A2 -123.9568964951
Total SCF energy: -124.1404192292
Total RSTAR energy: -124.4914018036
Total CCSD energy: -124.4968281445
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3149063 | 8.56904 | 69113.951 | 95.40 |
| ^1A1 | 2 | 0.3528277 | 9.60093 | 77436.725 | 94.68 |
| ^1A1 | 3 | 0.5071834 | 13.80116 | 111313.886 | 77.03 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2857180 | 7.77478 | 62707.850 | 99.09 |
| ^3A1 | 2 | 0.3257790 | 8.86490 | 71500.228 | 99.17 |
| ^3A1 | 3 | 0.4779195 | 13.00485 | 104891.209 | 98.85 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2523414 | 6.86656 | 55382.539 | 94.82 |
| ^1B1 | 2 | 0.3819572 | 10.39358 | 83829.915 | 94.06 |
| ^1B1 | 3 | 0.5623860 | 15.30330 | 123429.450 | 80.40 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1526354 | 4.15342 | 33499.594 | 99.48 |
| ^3B1 | 2 | 0.3638368 | 9.90050 | 79852.957 | 98.87 |
| ^3B1 | 3 | 0.5641786 | 15.35208 | 123822.888 | 98.33 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2523414 | 6.86656 | 55382.539 | 94.82 |
| ^1B2 | 2 | 0.3819572 | 10.39358 | 83829.915 | 94.06 |
| ^1B2 | 3 | 0.5623860 | 15.30330 | 123429.450 | 80.40 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1526354 | 4.15342 | 33499.594 | 99.48 |
| ^3B2 | 2 | 0.3638368 | 9.90050 | 79852.957 | 98.87 |
| ^3B2 | 3 | 0.5641786 | 15.35208 | 123822.888 | 98.33 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4475162 | 12.17754 | 98218.463 | 44.65 |
| ^1A2 | 2 | 0.5308706 | 14.44573 | 116512.639 | 87.19 |
| ^1A2 | 3 | 0.5392580 | 14.67396 | 118353.452 | 94.01 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4659018 | 12.67783 | 102253.616 | 32.18 |
| ^3A2 | 2 | 0.4867031 | 13.24386 | 106818.979 | 98.84 |
| ^3A2 | 3 | 0.5262460 | 14.31988 | 115497.651 | 98.10 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.1819218121
2 ^1A1 -124.1440004632
3 ^1A1 -123.9896447559
1 ^3A1 -124.2111101533
2 ^3A1 -124.1710491330
3 ^3A1 -124.0189086257
1 ^1B1 -124.2444867271
2 ^1B1 -124.1148709430
3 ^1B1 -123.9344421851
1 ^3B1 -124.3441927612
2 ^3B1 -124.1329912979
3 ^3B1 -123.9326495518
1 ^1B2 -124.2444867271
2 ^1B2 -124.1148709430
3 ^1B2 -123.9344421851
1 ^3B2 -124.3441927612
2 ^3B2 -124.1329912979
3 ^3B2 -123.9326495518
1 ^1A2 -124.0493118970
2 ^1A2 -123.9659574967
3 ^1A2 -123.9575701324
1 ^3A2 -124.0309263851
2 ^3A2 -124.0101250606
3 ^3A2 -123.9705821191
Total SCF energy: -124.1404192292
Total RSTAR energy: -124.4968281445
Total CC3 energy: -124.5091053284
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3100795 | 8.43769 | 68054.579 | 94.54 |
| ^1A1 | 2 | 0.3503193 | 9.53267 | 76886.209 | 93.88 |
| ^1A1 | 3 | 0.4874646 | 13.26459 | 106986.113 | 35.20 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2817542 | 7.66692 | 61837.895 | 98.89 |
| ^3A1 | 2 | 0.3241333 | 8.82011 | 71139.029 | 99.05 |
| ^3A1 | 3 | 0.4740333 | 12.89910 | 104038.273 | 98.58 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2503633 | 6.81273 | 54948.388 | 94.16 |
| ^1B1 | 2 | 0.3792206 | 10.31912 | 83229.310 | 93.09 |
| ^1B1 | 3 | 0.5506156 | 14.98301 | 120846.146 | 61.40 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1529508 | 4.16200 | 33568.819 | 99.40 |
| ^3B1 | 2 | 0.3610767 | 9.82540 | 79247.175 | 98.67 |
| ^3B1 | 3 | 0.5591114 | 15.21420 | 122710.766 | 93.38 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2503633 | 6.81273 | 54948.388 | 94.16 |
| ^1B2 | 2 | 0.3792206 | 10.31912 | 83229.310 | 93.09 |
| ^1B2 | 3 | 0.5506156 | 14.98301 | 120846.146 | 61.40 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1529508 | 4.16200 | 33568.819 | 99.40 |
| ^3B2 | 2 | 0.3610767 | 9.82540 | 79247.175 | 98.67 |
| ^3B2 | 3 | 0.5591114 | 15.21420 | 122710.766 | 93.38 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4250236 | 11.56548 | 93281.894 | 30.33 |
| ^1A2 | 2 | 0.5248611 | 14.28220 | 115193.687 | 85.28 |
| ^1A2 | 3 | 0.5344557 | 14.54328 | 117299.456 | 91.34 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4314081 | 11.73921 | 94683.139 | 17.23 |
| ^3A2 | 2 | 0.4840572 | 13.17187 | 106238.266 | 98.58 |
| ^3A2 | 3 | 0.5231347 | 14.23522 | 114814.785 | 97.25 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.1990258461
2 ^1A1 -124.1587859815
3 ^1A1 -124.0216407249
1 ^3A1 -124.2273511470
2 ^3A1 -124.1849720612
3 ^3A1 -124.0350720731
1 ^1B1 -124.2587420504
2 ^1B1 -124.1298846868
3 ^1B1 -123.9584897670
1 ^3B1 -124.3561545345
2 ^3B1 -124.1480286263
3 ^3B1 -123.9499939320
1 ^1B2 -124.2587420504
2 ^1B2 -124.1298846868
3 ^1B2 -123.9584897670
1 ^3B2 -124.3561545345
2 ^3B2 -124.1480286263
3 ^3B2 -123.9499939320
1 ^1A2 -124.0840817417
2 ^1A2 -123.9842442683
3 ^1A2 -123.9746496770
1 ^3A2 -124.0776971995
2 ^3A2 -124.0250481651
3 ^3A2 -123.9859706718
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 38724.276 9758.886
Date and time (Linux) : Wed Jan 22 15:24:56 2020
Host name : nazare034.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 10 hours 45 minutes 31 seconds
Total wall time used in DALTON: 2 hours 42 minutes 41 seconds
Date and time (Linux) : Wed Jan 22 15:24:56 2020
Host name : nazare034.cluster
Reference in New Issue Copy Permalink