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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 11:43:25 2020
Host name : nazare053.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 1.800
*******************************************************************
*********** 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 0.66038862 Isotope 1
5 : 0.00000000 0.00000000 -1.13961138 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 -1.1396113759
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.6603886241
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 : 0.952519 0.000000
Max interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr)
between atoms 2 and 1, "F " and "B ".
Min YX interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F B 0.952519
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 6.323994 0.000000 1.000000 0.000000
IC 6.323994 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 79914.53 MHz ( 2.665662 cm-1)
@ Nuclear repulsion energy : 25.000000000000 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 0.24544074 0.62384809 2.08093324
Time used in DERHAM is 0.12 seconds
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% )
HERMIT - Megabytes written: 133.668
Time used in TWOINT is 4.17 seconds
Total CPU time used in HERMIT: 4.48 seconds
Total wall time used in HERMIT: 1.13 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
-26.387605 -7.741042 -1.790676 -0.779286 -0.359801
-0.126690
Huckel EWMO eigenvalues for symmetry : 2
-0.804821 -0.235079
Huckel EWMO eigenvalues for symmetry : 3
-0.804821 -0.235079
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 11:43:26 2020
Host name : nazare053.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 1.13 seconds
WALL time used in FORMSUP is 0.55 seconds
@ 1 -123.587019846 3.19D+00 -1.24D+02 5 1 1 0
Virial theorem: -V/T = 1.993309
@ MULPOP B -0.09; F 0.09;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -123.948907088 8.24D-01 -3.62D-01 5 1 1 0
Virial theorem: -V/T = 1.977955
@ MULPOP B -0.22; F 0.22;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -123.972629972 2.23D-01 -2.37D-02 5 1 1 0
Virial theorem: -V/T = 1.988146
@ MULPOP B -0.28; F 0.28;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -123.975695329 7.71D-02 -3.07D-03 5 1 1 0
Virial theorem: -V/T = 1.985473
@ MULPOP B -0.23; F 0.23;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -123.976123997 1.49D-02 -4.29D-04 5 1 1 0
Virial theorem: -V/T = 1.986228
@ MULPOP B -0.23; F 0.23;
-----------------------------------------------------------------------------
@ 6 -123.976161210 2.53D-03 -3.72D-05 5 1 1 0
Virial theorem: -V/T = 1.986161
@ MULPOP B -0.22; F 0.22;
-----------------------------------------------------------------------------
@ 7 -123.976162497 3.87D-04 -1.29D-06 5 1 1 0
Virial theorem: -V/T = 1.986175
@ MULPOP B -0.22; F 0.22;
-----------------------------------------------------------------------------
@ 8 -123.976162519 6.03D-05 -2.20D-08 5 1 1 0
Virial theorem: -V/T = 1.986173
@ MULPOP B -0.22; F 0.22;
-----------------------------------------------------------------------------
@ 9 -123.976162519 8.78D-06 -4.73D-10 5 1 1 0
Virial theorem: -V/T = 1.986173
@ MULPOP B -0.22; F 0.22;
-----------------------------------------------------------------------------
@ 10 -123.976162519 9.74D-07 -5.00D-12 5 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -123.976162519360 9.74D-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 -26.43928757 -7.63810749 -1.88226761 -0.97551430 -0.36918476
0.10814114 0.16483974 0.35170965 0.37606080 0.46716101
0.56474522 0.63522157 0.94312907 1.05186907 1.20150205
1.21246346 1.28251896 1.41900678 1.49740255 2.03173017
2.05535325 2.32981068 2.41719752 2.50517254 2.80165698
2 B1 -0.89114320 0.10591758 0.27398322 0.44738275 0.63910585
0.77851041 1.22536779 1.23835101 1.49420117 1.53328217
2.08689670 2.55572901 3.03861826 3.34362577 3.82325534
3.94958454 4.08753439 4.69552615 4.95875320 5.07876017
5.52009826
3 B2 -0.89114320 0.10591758 0.27398322 0.44738275 0.63910585
0.77851041 1.22536779 1.23835101 1.49420117 1.53328217
2.08689670 2.55572901 3.03861826 3.34362577 3.82325534
3.94958454 4.08753439 4.69552615 4.95875320 5.07876017
5.52009826
4 A2 0.37606080 1.05186907 1.20150205 2.03173017 2.41719752
3.41249742 3.78242078 3.87857207 5.06751461 5.54244781
6.30330859 11.80268414 12.41198002 14.93699455 15.95428858
31.48772786
E(LUMO) : 0.10591758 au (symmetry 2)
- E(HOMO) : -0.36918476 au (symmetry 1)
------------------------------------------
gap : 0.47510234 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 2.310 0.846
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -123.976162519360
@ Nuclear repulsion: 25.000000000000
@ Electronic energy: -148.976162519360
@ Final gradient norm: 0.000000973555
Date and time (Linux) : Wed Jan 22 11:43:27 2020
Host name : nazare053.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 1.0011 -0.0327 0.0123 -0.0048 -0.1021 -0.1167
2 B :s 0.0002 0.0227 0.4414 -0.4963 0.6718 -0.6038 -0.7842
3 B :s -0.0024 -0.0132 0.0081 -0.1069 -0.1448 -3.5489 -3.8337
4 B :s 0.0007 -0.0039 -0.2602 0.3193 0.1499 2.7846 5.6179
5 B :s -0.0001 -0.0070 -0.1245 0.1670 0.3415 6.3782 5.8407
6 B :pz 0.0005 0.0479 0.4995 -0.5770 -0.6353 0.2374 0.1272
7 B :pz -0.0020 -0.0341 -0.0737 -0.0078 0.0023 0.0956 -0.4985
8 B :pz 0.0002 -0.0208 -0.2352 0.2866 0.0953 -2.1961 3.1624
9 B :pz -0.0001 -0.0123 -0.1261 0.1524 0.0969 1.0161 -1.5197
10 B :dxx 0.0000 -0.0016 -0.0105 0.0122 0.0100 0.1409 0.1624
11 B :dyy 0.0000 -0.0016 -0.0105 0.0122 0.0100 0.1409 0.1624
12 B :dzz -0.0000 0.0013 0.0227 -0.0266 -0.0074 0.1218 0.1795
13 B :dxx -0.0001 -0.0020 0.0033 -0.0133 -0.0256 -1.1007 -1.3664
14 B :dyy -0.0001 -0.0020 0.0033 -0.0133 -0.0256 -1.1007 -1.3664
15 B :dzz -0.0000 -0.0088 0.0010 -0.0257 -0.0417 -1.2184 -1.3294
16 B :dxx -0.0000 -0.0003 -0.0007 -0.0046 -0.0217 -1.1871 -1.2493
17 B :dyy -0.0000 -0.0003 -0.0007 -0.0046 -0.0217 -1.1871 -1.2493
18 B :dzz 0.0001 -0.0002 0.0033 -0.0077 -0.0446 -1.2798 -1.2483
19 B :fxxz 0.0000 0.0004 -0.0019 0.0051 0.0022 0.0178 -0.0248
20 B :fyyz 0.0000 0.0004 -0.0019 0.0051 0.0022 0.0178 -0.0248
21 B :fzzz 0.0001 0.0015 0.0089 -0.0081 -0.0025 0.0067 -0.0217
22 B :fxxz -0.0000 -0.0004 -0.0011 -0.0034 0.0015 0.1632 -0.2890
23 B :fyyz -0.0000 -0.0004 -0.0011 -0.0034 0.0015 0.1632 -0.2890
24 B :fzzz 0.0000 -0.0010 0.0030 -0.0079 -0.0015 0.1535 -0.3049
25 B :g500 0.0000 -0.0000 -0.0008 0.0012 0.0017 0.0450 0.0564
26 B :g500 0.0000 -0.0001 -0.0017 0.0023 0.0034 0.0900 0.1128
27 B :g500 -0.0000 0.0001 -0.0002 0.0009 0.0026 0.0937 0.1118
28 B :g500 0.0000 -0.0000 -0.0008 0.0012 0.0017 0.0450 0.0564
29 B :g500 -0.0000 0.0001 -0.0002 0.0009 0.0026 0.0937 0.1118
30 B :g500 -0.0000 0.0004 0.0029 -0.0028 -0.0001 0.0475 0.0536
31 F :s 1.0019 -0.0013 -0.0107 -0.0002 -0.0001 0.0053 -0.0004
32 F :s 0.0088 0.0119 0.9105 0.2541 -0.1283 -0.0945 0.0854
33 F :s 0.0004 0.0034 0.0134 -0.0072 -0.0142 -0.1237 0.0516
34 F :s -0.0016 -0.0020 -0.0996 0.1596 0.0360 0.0171 0.1244
35 F :s -0.0046 -0.0010 -0.0783 0.1307 0.0509 1.5331 -0.8022
36 F :pz -0.0053 -0.0116 -0.2100 0.9516 0.1033 -0.1035 -0.0005
37 F :pz 0.0032 0.0064 0.0069 0.0056 0.0037 0.0021 0.0333
38 F :pz -0.0012 -0.0259 0.0344 -0.1544 -0.0390 -0.1077 -0.1563
39 F :pz 0.0013 0.0013 0.0332 -0.0866 -0.0275 -0.4472 0.3620
45 F :dzz 0.0005 0.0009 0.0017 -0.0064 -0.0025 -0.0158 0.0076
46 F :dxx 0.0003 0.0026 0.0045 0.0077 -0.0037 -0.1039 0.0682
47 F :dyy 0.0003 0.0026 0.0045 0.0077 -0.0037 -0.1039 0.0682
48 F :dzz 0.0009 0.0054 0.0120 0.0115 -0.0025 -0.0443 0.0129
52 F :fxxz 0.0003 0.0030 0.0027 0.0047 -0.0004 0.0004 0.0224
53 F :fyyz 0.0003 0.0030 0.0027 0.0047 -0.0004 0.0004 0.0224
54 F :fzzz 0.0002 0.0023 -0.0006 0.0069 0.0012 -0.0070 0.0282
Orbital 8 9 10 11 12 13 14
1 B :s -0.1428 0.0000 0.1401 -0.2799 0.0614 -0.3144 0.0000
2 B :s -0.4488 0.0000 0.4183 -0.7752 0.3044 -1.6873 0.0000
3 B :s -3.7858 -0.0000 5.8297 -9.9016 2.5249 -10.4699 0.0000
4 B :s 15.2445 0.0000 1.2650 21.7410 6.2942 26.9564 -0.0000
5 B :s 3.2119 0.0000 -7.0057 7.3837 -1.2645 4.8160 -0.0000
6 B :pz -0.0554 0.0000 0.0557 -0.5611 0.2272 0.5952 -0.0000
7 B :pz 2.7418 -0.0000 0.5464 -0.5729 4.6325 3.3151 0.0000
8 B :pz -1.3381 0.0000 8.5954 8.0674 -7.1900 -6.3200 -0.0000
9 B :pz 0.3923 -0.0000 -1.1303 -1.1570 -0.3516 0.6488 0.0000
10 B :dxx 0.1995 0.1326 -0.1969 0.4424 0.0156 0.4672 -0.3180
11 B :dyy 0.1995 -0.1326 -0.1969 0.4424 0.0156 0.4672 0.3180
12 B :dzz 0.1705 -0.0000 -0.1755 0.3839 -0.2753 0.2166 0.0000
13 B :dxx -1.7544 -0.7582 1.4853 -3.5904 -0.2426 -3.6062 2.2080
14 B :dyy -1.7544 0.7582 1.4853 -3.5904 -0.2426 -3.6062 -2.2080
15 B :dzz -0.3415 0.0000 2.4590 -2.9832 2.7953 -2.1179 -0.0000
16 B :dxx -1.5231 0.6622 1.4322 -2.5014 0.3286 -2.1076 -0.5385
17 B :dyy -1.5231 -0.6622 1.4322 -2.5014 0.3286 -2.1076 0.5385
18 B :dzz -0.1205 0.0000 2.8569 -2.2968 -1.1594 -1.0561 -0.0000
19 B :fxxz -0.0025 -0.0005 -0.0521 -0.0510 -0.0092 0.0780 -0.0166
20 B :fyyz -0.0025 0.0005 -0.0521 -0.0510 -0.0092 0.0780 0.0166
21 B :fzzz 0.0457 -0.0000 -0.0006 -0.0451 0.0282 0.0813 0.0000
22 B :fxxz 0.6023 0.0200 -0.3526 -0.5298 1.2232 1.3438 0.2016
23 B :fyyz 0.6023 -0.0200 -0.3526 -0.5298 1.2232 1.3438 -0.2016
24 B :fzzz 0.8450 0.0000 -0.1859 -0.5332 1.2613 1.6205 -0.0000
25 B :g500 0.0733 0.0633 -0.0588 0.1511 0.0271 0.1521 -0.1689
26 B :g500 0.1466 0.0000 -0.1177 0.3023 0.0541 0.3042 -0.0000
27 B :g500 0.0732 0.0652 -0.1634 0.2605 -0.1429 0.1996 -0.1607
28 B :g500 0.0733 -0.0633 -0.0588 0.1511 0.0271 0.1521 0.1689
29 B :g500 0.0732 -0.0652 -0.1634 0.2605 -0.1429 0.1996 0.1607
30 B :g500 0.0203 -0.0000 -0.0873 0.1073 -0.1745 0.0704 0.0000
31 F :s -0.0277 -0.0000 -0.0483 -0.0152 0.0163 -0.0330 -0.0000
32 F :s -0.0807 0.0000 -0.4431 -0.2168 0.0030 -0.1934 -0.0000
33 F :s 0.4666 0.0000 0.7616 0.2790 -0.0217 0.3713 -0.0000
34 F :s -0.1678 0.0000 0.2144 0.5596 -0.7156 0.6303 -0.0000
35 F :s -11.7732 -0.0000 -14.3667 -6.9001 -6.5028 -13.0029 0.0000
36 F :pz -0.1759 -0.0000 -0.1196 0.0852 -0.0796 0.3316 -0.0000
37 F :pz -0.0749 0.0000 -0.0667 0.0677 0.0417 -0.1453 -0.0000
38 F :pz 0.9847 -0.0000 0.9326 -0.2075 0.2279 1.0232 0.0000
39 F :pz 2.8640 0.0000 2.5779 1.9817 5.7838 2.0610 -0.0000
40 F :dxx 0.0123 0.0011 0.0196 0.0058 -0.0031 0.0124 0.0056
41 F :dyy 0.0123 -0.0011 0.0196 0.0058 -0.0031 0.0124 -0.0056
42 F :dzz 0.0062 0.0000 0.0092 0.0024 -0.0114 0.0090 -0.0000
43 F :dxx 0.0277 0.0032 0.0494 0.0194 -0.0135 0.0289 0.0068
44 F :dyy 0.0277 -0.0032 0.0494 0.0194 -0.0135 0.0289 -0.0068
45 F :dzz 0.0514 0.0000 0.0822 0.0326 0.0294 0.0157 -0.0000
46 F :dxx 0.3952 0.0075 0.7143 0.3450 -0.0840 0.3817 0.0306
47 F :dyy 0.3952 -0.0075 0.7143 0.3450 -0.0840 0.3817 -0.0306
48 F :dzz 0.2404 0.0000 0.4807 0.1732 -0.4502 0.5134 -0.0000
52 F :fxxz -0.0533 0.0020 -0.0393 0.0367 0.0114 -0.1032 -0.0007
53 F :fyyz -0.0533 -0.0020 -0.0393 0.0367 0.0114 -0.1032 0.0007
54 F :fzzz -0.0257 0.0000 -0.0101 0.0616 0.0727 -0.1038 -0.0000
56 F :g500 0.0118 0.0000 0.0172 0.0044 0.0024 0.0100 -0.0000
57 F :g500 0.0054 0.0002 0.0108 0.0064 -0.0065 0.0056 0.0014
59 F :g500 0.0054 -0.0002 0.0108 0.0064 -0.0065 0.0056 -0.0014
Orbital 15
10 B :dxx -0.1584
11 B :dyy 0.1584
13 B :dxx 1.0699
14 B :dyy -1.0699
16 B :dxx -0.2283
17 B :dyy 0.2283
19 B :fxxz 0.0445
20 B :fyyz -0.0445
22 B :fxxz -0.4957
23 B :fyyz 0.4957
25 B :g500 -0.0801
27 B :g500 -0.1084
28 B :g500 0.0801
29 B :g500 0.1084
46 F :dxx 0.0412
47 F :dyy -0.0412
52 F :fxxz -0.0226
53 F :fyyz 0.0226
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :px -0.4272 -0.2920 0.6166 0.0140 -1.1063 -0.8688 0.0000
2 B :px 0.0077 -0.4869 -0.9332 0.7752 -2.0945 -1.2994 -0.0000
3 B :px 0.2018 2.1866 4.3729 -4.6124 6.8067 8.8799 -0.0000
4 B :px 0.0999 -1.3468 -1.4298 0.6626 -0.9998 -0.3263 -0.0000
5 B :dxz -0.0269 0.0057 -0.1069 -0.2866 -0.0673 -0.1455 -0.0000
6 B :dxz -0.0619 -0.0374 0.5087 1.5244 -0.4864 1.9572 -0.0000
7 B :dxz -0.0036 -0.0193 -0.3833 -1.8408 -1.1528 1.2583 -0.0000
8 B :fxxx 0.0013 -0.0128 -0.0197 0.0186 -0.0345 -0.0431 0.0264
9 B :fxyy 0.0013 -0.0128 -0.0197 0.0186 -0.0345 -0.0431 -0.0792
10 B :fxzz -0.0117 -0.0170 -0.0320 0.0015 -0.1118 0.0507 0.0000
11 B :fxxx -0.0053 -0.2270 -0.4096 0.4155 -0.8229 -0.7655 -0.2178
12 B :fxyy -0.0053 -0.2270 -0.4096 0.4155 -0.8229 -0.7655 0.6534
13 B :fxzz -0.0168 -0.2385 -0.4482 0.2857 -1.0914 -0.4110 0.0000
14 B :g500 0.0024 0.0022 -0.0457 -0.1321 0.0135 -0.1304 -0.0040
15 B :g500 0.0024 0.0022 -0.0457 -0.1321 0.0135 -0.1304 0.0121
16 B :g500 -0.0014 -0.0007 -0.0516 -0.1495 -0.0308 -0.0765 -0.0000
17 F :px -0.9132 0.2380 -0.2411 0.3175 0.0108 0.3284 -0.0000
18 F :px -0.0105 -0.0074 -0.0496 0.0766 0.1017 -0.4479 -0.0000
19 F :px 0.0665 0.0480 0.2442 -0.1812 -0.3238 1.8866 -0.0000
20 F :px 0.0560 0.1530 -0.2027 1.1532 2.4478 -4.1555 0.0000
22 F :dxz 0.0095 0.0027 -0.0054 0.0063 0.0316 -0.0158 -0.0000
23 F :dxz 0.0042 -0.0254 -0.0658 -0.1343 -0.3167 0.4527 -0.0000
24 F :fxxx -0.0002 0.0003 -0.0009 0.0016 0.0059 -0.0124 -0.0006
25 F :fxyy -0.0002 0.0003 -0.0009 0.0016 0.0059 -0.0124 0.0018
27 F :fxxx -0.0047 -0.0016 -0.0232 0.0314 0.0654 -0.2246 0.0012
28 F :fxyy -0.0047 -0.0016 -0.0232 0.0314 0.0654 -0.2246 -0.0035
29 F :fxzz -0.0070 0.0024 -0.0154 0.0472 0.1066 -0.2804 0.0000
Orbital 8 9 10 11
1 B :px 0.1569 0.6973 -0.6915 -0.5405
2 B :px -0.3461 -2.8474 0.6081 -0.4604
3 B :px -1.6624 7.0077 -7.1052 -3.4110
4 B :px -0.0926 -0.9905 0.7762 0.1479
5 B :dxz -0.7812 0.3349 0.2197 0.3709
6 B :dxz 3.9718 -4.1480 -2.8989 -3.5282
7 B :dxz -1.7763 -0.4875 -0.5143 -0.6032
8 B :fxxx 0.0061 -0.0546 0.0373 0.0389
9 B :fxyy 0.0061 -0.0546 0.0373 0.0389
10 B :fxzz -0.1052 -0.2018 -0.0081 -0.1907
11 B :fxxx 0.1469 -1.0175 1.0752 0.3600
12 B :fxyy 0.1469 -1.0175 1.0752 0.3600
13 B :fxzz -0.5366 -2.4601 -0.2552 -0.0894
14 B :g500 -0.3384 0.2396 0.1633 0.2875
15 B :g500 -0.3384 0.2396 0.1633 0.2875
16 B :g500 -0.4255 0.1029 0.0758 0.1790
17 F :px -0.3377 0.3804 0.2697 0.5459
18 F :px 0.0635 -1.2427 -1.0235 1.1900
19 F :px 0.0610 5.8790 4.7562 -4.5792
20 F :px 2.2795 1.7918 1.3995 3.1684
21 F :dxz -0.0099 -0.0078 0.0076 -0.0245
22 F :dxz 0.0094 0.0121 0.0320 -0.0356
23 F :dxz -0.6811 -0.9773 -0.4079 -1.5761
24 F :fxxx 0.0053 -0.0070 -0.0069 0.0272
25 F :fxyy 0.0053 -0.0070 -0.0069 0.0272
26 F :fxzz -0.0024 -0.0088 -0.0112 0.0201
27 F :fxxx 0.0431 -0.4710 -0.3947 0.5634
28 F :fxyy 0.0431 -0.4710 -0.3947 0.5634
29 F :fxzz 0.1060 -0.3718 -0.3494 0.6995
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :py -0.4272 -0.2920 0.6166 0.0140 -1.1063 -0.8688 0.0000
2 B :py 0.0077 -0.4869 -0.9332 0.7752 -2.0945 -1.2994 -0.0000
3 B :py 0.2018 2.1866 4.3729 -4.6124 6.8067 8.8799 0.0000
4 B :py 0.0999 -1.3468 -1.4298 0.6626 -0.9998 -0.3263 -0.0000
5 B :dyz -0.0269 0.0057 -0.1069 -0.2866 -0.0673 -0.1455 -0.0000
6 B :dyz -0.0619 -0.0374 0.5087 1.5244 -0.4864 1.9572 -0.0000
7 B :dyz -0.0036 -0.0193 -0.3833 -1.8408 -1.1528 1.2583 0.0000
8 B :fxxy 0.0013 -0.0128 -0.0197 0.0186 -0.0345 -0.0431 -0.0792
9 B :fyyy 0.0013 -0.0128 -0.0197 0.0186 -0.0345 -0.0431 0.0264
10 B :fyzz -0.0117 -0.0170 -0.0320 0.0015 -0.1118 0.0507 0.0000
11 B :fxxy -0.0053 -0.2270 -0.4096 0.4155 -0.8229 -0.7655 0.6534
12 B :fyyy -0.0053 -0.2270 -0.4096 0.4155 -0.8229 -0.7655 -0.2178
13 B :fyzz -0.0168 -0.2385 -0.4482 0.2857 -1.0914 -0.4110 -0.0000
14 B :g500 0.0024 0.0022 -0.0457 -0.1321 0.0135 -0.1304 0.0121
15 B :g500 0.0024 0.0022 -0.0457 -0.1321 0.0135 -0.1304 -0.0040
16 B :g500 -0.0014 -0.0007 -0.0516 -0.1495 -0.0308 -0.0765 -0.0000
17 F :py -0.9132 0.2380 -0.2411 0.3175 0.0108 0.3284 -0.0000
18 F :py -0.0105 -0.0074 -0.0496 0.0766 0.1017 -0.4479 0.0000
19 F :py 0.0665 0.0480 0.2442 -0.1812 -0.3238 1.8866 0.0000
20 F :py 0.0560 0.1530 -0.2027 1.1532 2.4478 -4.1555 0.0000
22 F :dyz 0.0095 0.0027 -0.0054 0.0063 0.0316 -0.0158 -0.0000
23 F :dyz 0.0042 -0.0254 -0.0658 -0.1343 -0.3167 0.4527 -0.0000
24 F :fxxy -0.0002 0.0003 -0.0009 0.0016 0.0059 -0.0124 0.0018
25 F :fyyy -0.0002 0.0003 -0.0009 0.0016 0.0059 -0.0124 -0.0006
27 F :fxxy -0.0047 -0.0016 -0.0232 0.0314 0.0654 -0.2246 -0.0035
28 F :fyyy -0.0047 -0.0016 -0.0232 0.0314 0.0654 -0.2246 0.0012
29 F :fyzz -0.0070 0.0024 -0.0154 0.0472 0.1066 -0.2804 0.0000
Orbital 8 9 10 11
1 B :py 0.1569 0.6973 -0.6915 -0.5405
2 B :py -0.3461 -2.8474 0.6081 -0.4604
3 B :py -1.6624 7.0077 -7.1052 -3.4110
4 B :py -0.0926 -0.9905 0.7762 0.1479
5 B :dyz -0.7812 0.3349 0.2197 0.3709
6 B :dyz 3.9718 -4.1480 -2.8989 -3.5282
7 B :dyz -1.7763 -0.4875 -0.5143 -0.6032
8 B :fxxy 0.0061 -0.0546 0.0373 0.0389
9 B :fyyy 0.0061 -0.0546 0.0373 0.0389
10 B :fyzz -0.1052 -0.2018 -0.0081 -0.1907
11 B :fxxy 0.1469 -1.0175 1.0752 0.3600
12 B :fyyy 0.1469 -1.0175 1.0752 0.3600
13 B :fyzz -0.5366 -2.4601 -0.2552 -0.0894
14 B :g500 -0.3384 0.2396 0.1633 0.2875
15 B :g500 -0.3384 0.2396 0.1633 0.2875
16 B :g500 -0.4255 0.1029 0.0758 0.1790
17 F :py -0.3377 0.3804 0.2697 0.5459
18 F :py 0.0635 -1.2427 -1.0235 1.1900
19 F :py 0.0610 5.8790 4.7562 -4.5792
20 F :py 2.2795 1.7918 1.3995 3.1684
21 F :dyz -0.0099 -0.0078 0.0076 -0.0245
22 F :dyz 0.0094 0.0121 0.0320 -0.0356
23 F :dyz -0.6811 -0.9773 -0.4079 -1.5761
24 F :fxxy 0.0053 -0.0070 -0.0069 0.0272
25 F :fyyy 0.0053 -0.0070 -0.0069 0.0272
26 F :fyzz -0.0024 -0.0088 -0.0112 0.0201
27 F :fxxy 0.0431 -0.4710 -0.3947 0.5634
28 F :fyyy 0.0431 -0.4710 -0.3947 0.5634
29 F :fyzz 0.1060 -0.3718 -0.3494 0.6995
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :dxy 0.2652 -0.6359 -0.3168 -0.3033 -1.5782 -0.0000 -0.0790
2 B :dxy -1.5164 4.4161 2.1397 2.1132 6.8303 0.0000 0.0022
3 B :dxy 1.3244 -1.0770 -0.4566 -0.1405 -0.8484 -0.0000 -0.0371
4 B :fxyz -0.0010 -0.0333 0.0889 0.0238 -0.0679 -0.0000 0.6066
5 B :fxyz 0.0400 0.4032 -0.9915 0.9452 -0.0653 0.0000 -0.7320
6 B :g500 0.1266 -0.3378 -0.1602 -0.1511 -0.7167 -0.2886 0.0634
7 B :g500 0.1266 -0.3378 -0.1602 -0.1511 -0.7167 0.2886 0.0634
8 B :g500 0.1305 -0.3215 -0.2168 -0.0535 -0.7432 -0.0000 -0.7165
9 F :dxy 0.0021 0.0112 -0.0090 0.0009 -0.0044 -0.0000 0.0127
10 F :dxy 0.0064 0.0135 0.0006 -0.1395 -0.0043 0.0000 0.0013
11 F :dxy 0.0149 0.0612 0.0823 -1.6542 0.2042 -0.0000 0.7742
12 F :fxyz -0.0011 -0.0025 0.0076 -0.0088 0.0064 0.0000 0.0272
13 F :fxyz 0.0040 -0.0014 -0.0453 0.0678 -0.0074 -0.0000 -0.3208
14 F :g500 0.0001 0.0017 -0.0019 0.0300 -0.0038 -0.0005 0.0102
15 F :g500 0.0001 0.0017 -0.0019 0.0300 -0.0038 0.0005 0.0102
16 F :g500 0.0005 0.0028 -0.0051 0.0223 -0.0043 -0.0000 0.0202
Orbital 8 9 10
1 B :dxy 0.1714 0.3221 -0.0070
2 B :dxy -1.2561 5.3539 -1.3332
3 B :dxy 0.0476 -0.5053 0.0519
4 B :fxyz -0.8234 -0.1253 0.0434
5 B :fxyz -0.1659 -0.0585 -0.4291
6 B :g500 0.1953 -0.6837 0.1181
7 B :g500 0.1953 -0.6837 0.1181
8 B :g500 -0.5559 -0.7433 0.0882
9 F :dxy -0.0298 -0.0180 -0.2384
10 F :dxy -0.0505 -0.0175 0.0317
11 F :dxy 1.1377 0.2473 1.2067
12 F :fxyz 0.0033 0.0083 0.0315
13 F :fxyz 0.0265 -0.1615 -0.4177
14 F :g500 -0.0229 -0.0124 -0.1503
15 F :g500 -0.0229 -0.0124 -0.1503
16 F :g500 0.0162 -0.0017 -0.1533
Total CPU time used in SIRIUS : 2.40 seconds
Total wall time used in SIRIUS : 0.87 seconds
Date and time (Linux) : Wed Jan 22 11:43:27 2020
Host name : nazare053.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.4393
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.6381
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 : -124.3166151101321049
Iter. 1: Coupled cluster CC2 energy : -124.3165387768412558
Iter. 2: Coupled cluster CC2 energy : -124.3188676113657181
Iter. 3: Coupled cluster CC2 energy : -124.3192772263875270
Iter. 4: Coupled cluster CC2 energy : -124.3192086605487674
Iter. 5: Coupled cluster CC2 energy : -124.3192057643703379
Iter. 6: Coupled cluster CC2 energy : -124.3192096727957789
Iter. 7: Coupled cluster CC2 energy : -124.3192095770353802
Iter. 8: Coupled cluster CC2 energy : -124.3192094558171163
Iter. 9: Coupled cluster CC2 energy : -124.3192094610629823
CC2 energy converged to within 0.10D-07 is -124.319209461063
Final 2-norm of the CC vector function: 6.96588619D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -123.9761625194
Total MP2 energy: -124.3166151101
Total CC2 energy: -124.3192094611
+--------------------------------------------+
! 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 0.2949751193 8.0266813025
2 0.3460717352 9.4170909502
3 0.4962133590 13.5026523624
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.024234341804672
@@ 1 2 -123.973137725880875
@@ 1 3 -123.822996102041785
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2578 %
Double Excitation Contribution : 2.7422 %
||T1||/||T2|| : 5.9554
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 | | 0.960393 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.082872 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.042630 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.041942 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.051239 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | -0.035208 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | -0.035208 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.197239
Printed all double excitations greater than 0.033119
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5781 %
Double Excitation Contribution : 2.4219 %
||T1||/||T2|| : 6.3475
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 | | 0.961821 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.066987 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | -0.078036 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | -0.038997 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | 0.039667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.197563
Printed all double excitations greater than 0.031125
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.5027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1888 %
Double Excitation Contribution : 2.8112 %
||T1||/||T2|| : 5.8797
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 | | 0.973557 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.048354 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | -0.064263 |
| 1 1 1 1 | 5 3 3 3 | 115 113 | 6668 | -0.040720 |
| 1 1 1 1 | 6 3 3 3 | 116 113 | 6783 | 0.043402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.197169
Printed all double excitations greater than 0.033534
--------------------------
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 0.2671771586 7.2702603154
2 0.3123441933 8.4993178506
3 0.4598378380 12.5128240828
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.052032302442257
@@ 1 2 -124.006865267727591
@@ 1 3 -123.859371623110093
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4705 %
Double Excitation Contribution (+/-): 0.0994 % / 0.4301 %
||T1||/||T2|| : 13.7062
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 | | 0.949142 |
| 1 1 | 3 3 | 113 | | -0.209983 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.024784 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.021389 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | -0.019186 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.017669 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | -0.015620 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | -0.015620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.199470
Printed all double excitations greater than 0.014553
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5635 %
Double Excitation Contribution (+/-): 0.0552 % / 0.3814 %
||T1||/||T2|| : 15.1021
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 | | 0.965944 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.031813 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.016195 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | -0.015706 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.022512 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.199563
Printed all double excitations greater than 0.013214
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3639 %
Double Excitation Contribution (+/-): 0.1058 % / 0.5303 %
||T1||/||T2|| : 12.4983
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 | | 0.233844 |
| 1 1 | 3 3 | 113 | | 0.942764 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.016509 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.039325 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.019760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.199363
Printed all double excitations greater than 0.015951
*******************************************************************************
--------------------------
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 0.2667923208 7.2597883452
2 0.3882747382 10.5654930793
3 0.5597863514 15.2325614828
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.052417140274684
@@ 2 2 -123.930934722894150
@@ 2 3 -123.759423109687930
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8265 %
Double Excitation Contribution : 3.1735 %
||T1||/||T2|| : 5.5237
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 | | 0.944373 |
| 2 1 | 2 3 | 64 | | -0.259497 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.075252 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.056631 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.055174 |
| 2 1 1 1 | 22 32 3 2 | 84 87 | 14188 | -0.035758 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.037314 |
| 4 3 1 1 | 15 18 2 2 | 31 49 | 42539 | -0.035758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.196801
Printed all double excitations greater than 0.035629
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2995 %
Double Excitation Contribution : 2.7005 %
||T1||/||T2|| : 6.0026
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.257818 |
| 2 1 | 2 3 | 64 | | 0.928056 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.070441 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.062952 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.197281
Printed all double excitations greater than 0.032866
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3095 %
Double Excitation Contribution : 3.6905 %
||T1||/||T2|| : 5.1085
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 | | 0.967692 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.063402 |
| 2 1 1 1 | 12 35 2 2 | 43 90 | 14639 | -0.067277 |
| 2 1 1 1 | 13 35 2 2 | 44 90 | 14640 | -0.059638 |
| 2 1 1 1 | 14 35 2 2 | 45 90 | 14641 | 0.039554 |
| 2 1 1 1 | 16 35 2 2 | 47 90 | 14643 | -0.049573 |
| 2 1 1 1 | 17 35 2 2 | 48 90 | 14644 | 0.038676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.196275
Printed all double excitations greater than 0.038421
*******************************************************************************
--------------------------
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 0.1768256869 4.8116717034
2 0.3523589588 9.5881750075
3 0.5548190726 15.0973949524
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.142383774201932
@@ 2 2 -123.966850502272166
@@ 2 3 -123.764390388430826
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6861 %
Double Excitation Contribution (+/-): 0.0576 % / 0.2562 %
||T1||/||T2|| : 17.8217
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 | | 0.786189 |
| 2 1 | 2 3 | 64 | | -0.599057 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.016725 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.014600 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.012363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.199686
Printed all double excitations greater than 0.011205
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4020 %
Double Excitation Contribution (+/-): 0.0804 % / 0.5176 %
||T1||/||T2|| : 12.8923
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 | | 0.604003 |
| 2 1 | 2 3 | 64 | | 0.765688 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.019371 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.019792 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.016546 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.027330 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | 0.019892 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | -0.016639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.199401
Printed all double excitations greater than 0.015467
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4107 %
Double Excitation Contribution (+/-): 0.0901 % / 0.4992 %
||T1||/||T2|| : 12.9881
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 | | 0.980348 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.027527 |
| 2 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | 0.025203 |
| 2 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | -0.017839 |
| 2 1 1 1 | 16 35 2 2 | 47 90 | (-) 14643 | 0.017097 |
| 2 1 1 1 | 17 35 2 2 | 48 90 | (-) 14644 | -0.015688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.199410
Printed all double excitations greater than 0.015353
*******************************************************************************
--------------------------
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 0.2667923208 7.2597883452
2 0.3882747382 10.5654930793
3 0.5597863514 15.2325614828
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.052417140274670
@@ 3 2 -123.930934722894079
@@ 3 3 -123.759423109687958
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8265 %
Double Excitation Contribution : 3.1735 %
||T1||/||T2|| : 5.5237
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 | | 0.944373 |
| 3 1 | 2 3 | 64 | | -0.259497 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.075252 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.056631 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.055174 |
| 3 1 1 1 | 22 32 3 2 | 84 87 | 14188 | 0.035758 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.037314 |
| 4 2 1 1 | 15 18 2 2 | 31 49 | 42539 | -0.035758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.196801
Printed all double excitations greater than 0.035629
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2995 %
Double Excitation Contribution : 2.7005 %
||T1||/||T2|| : 6.0026
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.257818 |
| 3 1 | 2 3 | 64 | | 0.928056 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.070441 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.062952 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.197281
Printed all double excitations greater than 0.032866
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3095 %
Double Excitation Contribution : 3.6905 %
||T1||/||T2|| : 5.1085
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 | | 0.967692 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.063402 |
| 3 1 1 1 | 12 35 2 2 | 43 90 | 14639 | -0.067277 |
| 3 1 1 1 | 13 35 2 2 | 44 90 | 14640 | -0.059638 |
| 3 1 1 1 | 14 35 2 2 | 45 90 | 14641 | 0.039554 |
| 3 1 1 1 | 16 35 2 2 | 47 90 | 14643 | -0.049573 |
| 3 1 1 1 | 17 35 2 2 | 48 90 | 14644 | 0.038676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.196275
Printed all double excitations greater than 0.038421
*******************************************************************************
--------------------------
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 0.1768256869 4.8116717034
2 0.3523589588 9.5881750075
3 0.5548190726 15.0973949524
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.142383774201903
@@ 3 2 -123.966850502272109
@@ 3 3 -123.764390388430840
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6861 %
Double Excitation Contribution (+/-): 0.0576 % / 0.2562 %
||T1||/||T2|| : 17.8217
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 | | 0.786189 |
| 3 1 | 2 3 | 64 | | -0.599057 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.016725 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.014600 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.012363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.199686
Printed all double excitations greater than 0.011205
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4020 %
Double Excitation Contribution (+/-): 0.0804 % / 0.5176 %
||T1||/||T2|| : 12.8923
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 | | 0.604003 |
| 3 1 | 2 3 | 64 | | 0.765688 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.019371 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.019792 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.016546 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.027330 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | 0.019892 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | -0.016639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.199401
Printed all double excitations greater than 0.015467
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4107 %
Double Excitation Contribution (+/-): 0.0901 % / 0.4992 %
||T1||/||T2|| : 12.9881
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 | | 0.980348 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.027527 |
| 3 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | 0.025203 |
| 3 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | -0.017839 |
| 3 1 1 1 | 16 35 2 2 | 47 90 | (-) 14643 | 0.017097 |
| 3 1 1 1 | 17 35 2 2 | 48 90 | (-) 14644 | -0.015688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.199410
Printed all double excitations greater than 0.015353
*******************************************************************************
--------------------------
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.***
Start vector guessed from diagonal
... selected element no. 49
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4863084239 13.2331253662
2 0.6499617155 17.6863579612
3 0.6513571343 17.7243292382
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.832901037202944
@@ 4 2 -123.669247745600089
@@ 4 3 -123.667852326804692
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9018 %
Double Excitation Contribution : 4.0982 %
||T1||/||T2|| : 4.8375
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 | | 0.976166 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.091134 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.052019 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.052017 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.045835 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | -0.073714 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | -0.049296 |
| 4 1 1 1 | 7 13 1 2 | 7 68 | 34273 | 0.060991 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | 34275 | -0.044652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.195859
Printed all double excitations greater than 0.040488
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6524 %
Double Excitation Contribution : 4.3476 %
||T1||/||T2|| : 4.6905
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 | | -0.573788 |
| 2 3 | 2 1 | 81 | | 0.356784 |
| 3 2 | 1 1 | 49 | | 0.573697 |
| 3 2 | 2 1 | 50 | | -0.356739 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.011830 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.011834 |
| 4 2 2 1 | 15 1 1 1 | 108 1 | 108 | -0.008852 |
| 4 2 2 1 | 4 1 1 3 | 97 63 | 10265 | 0.016178 |
| 4 2 2 1 | 4 2 1 3 | 97 64 | 10429 | -0.014767 |
| 4 2 2 1 | 10 2 1 3 | 103 64 | 10435 | -0.008575 |
| 1 2 3 1 | 43 1 1 1 | 152 1 | 152 | -0.008852 |
| 1 2 3 1 | 40 1 1 3 | 149 63 | 10317 | 0.016179 |
| 1 2 3 1 | 40 2 1 3 | 149 64 | 10481 | -0.014769 |
| 1 2 3 1 | 42 2 1 3 | 151 64 | 10483 | -0.008576 |
| 3 1 1 2 | 1 1 3 1 | 63 94 | 15315 | -0.016177 |
| 3 1 1 2 | 2 1 3 1 | 64 94 | 15316 | 0.014766 |
| 3 1 1 2 | 2 3 3 1 | 64 96 | 15644 | 0.008575 |
| 3 1 1 2 | 1 4 1 1 | 1 97 | 15745 | 0.008853 |
| 3 1 1 2 | 1 20 3 1 | 63 113 | 18431 | 0.016179 |
| 3 1 1 2 | 2 20 3 1 | 64 113 | 18432 | -0.014768 |
| 3 1 1 2 | 2 26 3 1 | 64 119 | 19416 | -0.008576 |
| 3 1 1 2 | 1 31 1 1 | 1 124 | 20173 | -0.008853 |
| 4 1 1 1 | 11 45 1 2 | 11 100 | 37797 | -0.010942 |
| 4 1 1 1 | 2 45 2 2 | 18 100 | 37804 | 0.009744 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | -0.016866 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | -0.009098 |
| 4 1 1 1 | 10 46 1 2 | 10 101 | 37906 | 0.008732 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | 37907 | 0.008615 |
| 4 1 1 1 | 12 46 1 2 | 12 101 | 37908 | 0.019637 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | 37910 | 0.008790 |
| 4 1 1 1 | 2 46 2 2 | 18 101 | 37914 | -0.011456 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | 38130 | -0.014811 |
| 4 1 1 1 | 16 48 1 2 | 16 103 | 38132 | 0.010359 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | 38134 | -0.011672 |
| 4 1 1 1 | 8 54 1 3 | 8 164 | 44834 | 0.010945 |
| 4 1 1 1 | 15 54 1 3 | 15 164 | 44841 | -0.009746 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | 0.016870 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | 0.009099 |
| 4 1 1 1 | 7 55 1 3 | 7 165 | 44943 | 0.008733 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | 44944 | -0.008616 |
| 4 1 1 1 | 9 55 1 3 | 9 165 | 44945 | -0.019639 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | 44947 | -0.008791 |
| 4 1 1 1 | 15 55 1 3 | 15 165 | 44951 | 0.011458 |
| 3 1 2 1 | 12 13 1 2 | 60 68 | 34326 | -0.008732 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | 37848 | -0.014430 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | 37850 | -0.014511 |
| 3 1 2 1 | 18 45 1 2 | 66 100 | 37852 | -0.013418 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | 37855 | 0.018202 |
| 3 1 2 1 | 24 45 1 2 | 72 100 | 37858 | -0.011072 |
| 3 1 2 1 | 29 45 1 2 | 77 100 | 37863 | -0.013655 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.035380 |
| 3 1 2 1 | 15 46 1 2 | 63 101 | 37959 | 0.030152 |
| 3 1 2 1 | 16 46 1 2 | 64 101 | 37960 | -0.030812 |
| 3 1 2 1 | 18 46 1 2 | 66 101 | 37962 | -0.025319 |
| 3 1 2 1 | 20 46 1 2 | 68 101 | 37964 | 0.013558 |
| 3 1 2 1 | 23 46 1 2 | 71 101 | 37967 | -0.012727 |
| 3 1 2 1 | 28 47 1 2 | 76 102 | 38082 | -0.008964 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | 0.017883 |
| 3 1 2 1 | 22 48 1 2 | 70 103 | 38186 | -0.021647 |
| 3 1 2 1 | 23 48 1 2 | 71 103 | 38187 | 0.014738 |
| 3 1 2 1 | 25 48 1 2 | 73 103 | 38189 | 0.014731 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | 44885 | 0.014432 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | 44887 | 0.014514 |
| 3 1 2 1 | 15 54 1 3 | 63 164 | 44889 | 0.013421 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | 44892 | -0.018206 |
| 3 1 2 1 | 21 54 1 3 | 69 164 | 44895 | 0.011074 |
| 3 1 2 1 | 26 54 1 3 | 74 164 | 44900 | 0.013657 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.035386 |
| 3 1 2 1 | 12 55 1 3 | 60 165 | 44996 | -0.029081 |
| 3 1 2 1 | 13 55 1 3 | 61 165 | 44997 | 0.027934 |
| 3 1 2 1 | 15 55 1 3 | 63 165 | 44999 | 0.022036 |
| 3 1 2 1 | 17 55 1 3 | 65 165 | 45001 | -0.012908 |
| 3 1 2 1 | 20 55 1 3 | 68 165 | 45004 | 0.010781 |
| 2 1 3 1 | 12 13 1 2 | 91 68 | 34357 | 0.008733 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.035381 |
| 2 1 3 1 | 15 46 1 2 | 94 101 | 37990 | 0.029077 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | 37991 | -0.027929 |
| 2 1 3 1 | 18 46 1 2 | 97 101 | 37993 | -0.022031 |
| 2 1 3 1 | 20 46 1 2 | 99 101 | 37995 | 0.012906 |
| 2 1 3 1 | 23 46 1 2 | 102 101 | 37998 | -0.010779 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | 0.018959 |
| 2 1 3 1 | 22 48 1 2 | 101 103 | 38217 | -0.021647 |
| 2 1 3 1 | 23 48 1 2 | 102 103 | 38218 | 0.013258 |
| 2 1 3 1 | 25 48 1 2 | 104 103 | 38220 | 0.012886 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.035386 |
| 2 1 3 1 | 12 55 1 3 | 91 165 | 45027 | -0.030157 |
| 2 1 3 1 | 13 55 1 3 | 92 165 | 45028 | 0.030817 |
| 2 1 3 1 | 15 55 1 3 | 94 165 | 45030 | 0.025324 |
| 2 1 3 1 | 17 55 1 3 | 96 165 | 45032 | -0.013560 |
| 2 1 3 1 | 20 55 1 3 | 99 165 | 45035 | 0.012729 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | 45167 | 0.014814 |
| 4 2 1 2 | 13 2 1 1 | 13 167 | 45169 | -0.010360 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | 45171 | 0.011673 |
| 3 2 2 2 | 25 1 1 1 | 73 166 | 45119 | 0.008965 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | -0.018961 |
| 3 2 2 2 | 19 2 1 1 | 67 167 | 45223 | 0.021650 |
| 3 2 2 2 | 20 2 1 1 | 68 167 | 45224 | -0.013259 |
| 3 2 2 2 | 22 2 1 1 | 70 167 | 45226 | -0.012887 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | -0.017885 |
| 2 2 3 2 | 19 2 1 1 | 98 167 | 45254 | 0.021650 |
| 2 2 3 2 | 20 2 1 1 | 99 167 | 45255 | -0.014739 |
| 2 2 3 2 | 22 2 1 1 | 101 167 | 45257 | -0.014733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.195604
Printed all double excitations greater than 0.008340
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0867 %
Double Excitation Contribution : 4.9133 %
||T1||/||T2|| : 4.3992
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 | | 0.576718 |
| 2 3 | 2 1 | 81 | | -0.351001 |
| 3 2 | 1 1 | 49 | | 0.576856 |
| 3 2 | 2 1 | 50 | | -0.351099 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.009193 |
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.038664 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.027778 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.027779 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | 0.018484 |
| 4 2 2 1 | 15 1 1 1 | 108 1 | 108 | -0.008886 |
| 4 2 2 1 | 4 1 1 3 | 97 63 | 10265 | 0.016157 |
| 4 2 2 1 | 4 2 1 3 | 97 64 | 10429 | -0.014747 |
| 1 2 3 1 | 40 1 1 3 | 149 63 | 10317 | -0.012426 |
| 1 2 3 1 | 40 2 1 3 | 149 64 | 10481 | 0.012538 |
| 3 1 1 2 | 1 1 3 1 | 63 94 | 15315 | -0.012430 |
| 3 1 1 2 | 2 1 3 1 | 64 94 | 15316 | 0.012542 |
| 3 1 1 2 | 1 20 3 1 | 63 113 | 18431 | -0.016153 |
| 3 1 1 2 | 2 20 3 1 | 64 113 | 18432 | 0.014743 |
| 3 1 1 2 | 1 31 1 1 | 1 124 | 20173 | 0.008884 |
| 4 1 1 1 | 11 45 1 2 | 11 100 | 37797 | -0.011061 |
| 4 1 1 1 | 2 45 2 2 | 18 100 | 37804 | 0.009835 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | -0.017247 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | -0.009135 |
| 4 1 1 1 | 12 46 1 2 | 12 101 | 37908 | 0.019995 |
| 4 1 1 1 | 2 46 2 2 | 18 101 | 37914 | -0.011614 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | 38130 | -0.014715 |
| 4 1 1 1 | 16 48 1 2 | 16 103 | 38132 | 0.010273 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | 38134 | -0.011562 |
| 4 1 1 1 | 8 54 1 3 | 8 164 | 44834 | -0.011059 |
| 4 1 1 1 | 15 54 1 3 | 15 164 | 44841 | 0.009833 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | -0.017244 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | -0.009132 |
| 4 1 1 1 | 9 55 1 3 | 9 165 | 44945 | 0.019989 |
| 4 1 1 1 | 15 55 1 3 | 15 165 | 44951 | -0.011611 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | 37848 | -0.014604 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | 37850 | -0.014674 |
| 3 1 2 1 | 18 45 1 2 | 66 100 | 37852 | -0.013580 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | 37855 | 0.018392 |
| 3 1 2 1 | 24 45 1 2 | 72 100 | 37858 | -0.011189 |
| 3 1 2 1 | 29 45 1 2 | 77 100 | 37863 | -0.013797 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.041110 |
| 3 1 2 1 | 15 46 1 2 | 63 101 | 37959 | 0.033336 |
| 3 1 2 1 | 16 46 1 2 | 64 101 | 37960 | -0.031936 |
| 3 1 2 1 | 18 46 1 2 | 66 101 | 37962 | -0.025957 |
| 3 1 2 1 | 20 46 1 2 | 68 101 | 37964 | 0.013833 |
| 3 1 2 1 | 23 46 1 2 | 71 101 | 37967 | -0.012885 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | 0.021991 |
| 3 1 2 1 | 22 48 1 2 | 70 103 | 38186 | -0.023791 |
| 3 1 2 1 | 23 48 1 2 | 71 103 | 38187 | 0.015214 |
| 3 1 2 1 | 25 48 1 2 | 73 103 | 38189 | 0.014880 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | 44885 | -0.014600 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | 44887 | -0.014671 |
| 3 1 2 1 | 15 54 1 3 | 63 164 | 44889 | -0.013577 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | 44892 | 0.018389 |
| 3 1 2 1 | 21 54 1 3 | 69 164 | 44895 | -0.011187 |
| 3 1 2 1 | 26 54 1 3 | 74 164 | 44900 | -0.013793 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.036724 |
| 3 1 2 1 | 12 55 1 3 | 60 165 | 44996 | 0.030146 |
| 3 1 2 1 | 13 55 1 3 | 61 165 | 44997 | -0.028221 |
| 3 1 2 1 | 15 55 1 3 | 63 165 | 44999 | -0.021808 |
| 3 1 2 1 | 17 55 1 3 | 65 165 | 45001 | 0.012679 |
| 3 1 2 1 | 20 55 1 3 | 68 165 | 45004 | -0.010796 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.036733 |
| 2 1 3 1 | 15 46 1 2 | 94 101 | 37990 | 0.030153 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | 37991 | -0.028227 |
| 2 1 3 1 | 18 46 1 2 | 97 101 | 37993 | -0.021812 |
| 2 1 3 1 | 20 46 1 2 | 99 101 | 37995 | 0.012682 |
| 2 1 3 1 | 23 46 1 2 | 102 101 | 37998 | -0.010798 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | 0.019950 |
| 2 1 3 1 | 22 48 1 2 | 101 103 | 38217 | -0.023642 |
| 2 1 3 1 | 23 48 1 2 | 102 103 | 38218 | 0.013077 |
| 2 1 3 1 | 25 48 1 2 | 104 103 | 38220 | 0.013059 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.041101 |
| 2 1 3 1 | 12 55 1 3 | 91 165 | 45027 | 0.033328 |
| 2 1 3 1 | 13 55 1 3 | 92 165 | 45028 | -0.031929 |
| 2 1 3 1 | 15 55 1 3 | 94 165 | 45030 | -0.025952 |
| 2 1 3 1 | 17 55 1 3 | 96 165 | 45032 | 0.013830 |
| 2 1 3 1 | 20 55 1 3 | 99 165 | 45035 | -0.012882 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | 45167 | -0.014712 |
| 4 2 1 2 | 13 2 1 1 | 13 167 | 45169 | 0.010270 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | 45171 | -0.011559 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | 0.019944 |
| 3 2 2 2 | 19 2 1 1 | 67 167 | 45223 | -0.023635 |
| 3 2 2 2 | 20 2 1 1 | 68 167 | 45224 | 0.013073 |
| 3 2 2 2 | 22 2 1 1 | 70 167 | 45226 | 0.013055 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | 0.021985 |
| 2 2 3 2 | 19 2 1 1 | 98 167 | 45254 | -0.023785 |
| 2 2 3 2 | 20 2 1 1 | 99 167 | 45255 | 0.015209 |
| 2 2 3 2 | 22 2 1 1 | 101 167 | 45257 | 0.014876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.195025
Printed all double excitations greater than 0.008866
*******************************************************************************
--------------------------
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.***
Start vector guessed from diagonal
... selected element no. 49
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4740548822 12.8996895359
2 0.6347766439 17.2731511456
3 0.6489942786 17.6600326659
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.845154578871728
@@ 4 2 -123.684432817130102
@@ 4 3 -123.670215182430624
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8997 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5151 %
Double Excitation Contribution (+/-): 0.0677 % / 0.4172 %
||T1||/||T2|| : 14.3255
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 | | 0.989044 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.027396 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | 0.022174 |
| 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | -0.018106 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.017927 |
| 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | 0.015675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.199514
Printed all double excitations greater than 0.013927
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6326 %
Double Excitation Contribution (+/-): 0.3696 % / 0.9977 %
||T1||/||T2|| : 8.4932
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 | | 0.564533 |
| 2 3 | 2 1 | 81 | | -0.376264 |
| 3 2 | 1 1 | 49 | | 0.564463 |
| 3 2 | 2 1 | 50 | | -0.376212 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.006409 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.006418 |
| 4 2 2 1 | 4 1 1 3 | 97 63 | (-) 10265 | 0.005944 |
| 4 2 2 1 | 4 2 1 3 | 97 64 | (-) 10429 | -0.006268 |
| 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | -0.008553 |
| 1 2 3 1 | 40 2 1 3 | 149 64 | (-) 10481 | 0.007845 |
| 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | 0.008553 |
| 3 1 1 2 | 2 1 3 1 | 64 94 | (-) 15316 | -0.007845 |
| 3 1 1 2 | 1 20 3 1 | 63 113 | (-) 18431 | 0.005944 |
| 3 1 1 2 | 2 20 3 1 | 64 113 | (-) 18432 | -0.006269 |
| 4 1 1 1 | 11 45 1 2 | 11 100 | (+) 37797 | -0.004681 |
| 4 1 1 1 | 11 45 1 2 | 11 100 | (-) 37797 | 0.005295 |
| 4 1 1 1 | 2 45 2 2 | 18 100 | (-) 37804 | -0.004737 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | -0.007235 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | 0.007787 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | -0.007493 |
| 4 1 1 1 | 12 46 1 2 | 12 101 | (+) 37908 | 0.008539 |
| 4 1 1 1 | 12 46 1 2 | 12 101 | (-) 37908 | -0.009254 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | 0.005306 |
| 4 1 1 1 | 2 46 2 2 | 18 101 | (+) 37914 | -0.004829 |
| 4 1 1 1 | 2 46 2 2 | 18 101 | (-) 37914 | 0.005506 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | (+) 38130 | -0.007119 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | (-) 38130 | 0.007409 |
| 4 1 1 1 | 16 48 1 2 | 16 103 | (+) 38132 | 0.007657 |
| 4 1 1 1 | 16 48 1 2 | 16 103 | (-) 38132 | -0.005195 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | (+) 38134 | -0.005268 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | (-) 38134 | 0.005935 |
| 4 1 1 1 | 5 48 2 2 | 21 103 | (+) 38137 | -0.005895 |
| 4 1 1 1 | 8 54 1 3 | 8 164 | (+) 44834 | -0.004681 |
| 4 1 1 1 | 8 54 1 3 | 8 164 | (-) 44834 | 0.005295 |
| 4 1 1 1 | 15 54 1 3 | 15 164 | (-) 44841 | -0.004738 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | -0.007236 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | 0.007788 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | -0.007493 |
| 4 1 1 1 | 9 55 1 3 | 9 165 | (+) 44945 | 0.008540 |
| 4 1 1 1 | 9 55 1 3 | 9 165 | (-) 44945 | -0.009254 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | 0.005306 |
| 4 1 1 1 | 15 55 1 3 | 15 165 | (+) 44951 | -0.004830 |
| 4 1 1 1 | 15 55 1 3 | 15 165 | (-) 44951 | 0.005507 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | (+) 37848 | -0.006435 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | (-) 37848 | 0.006929 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (+) 37850 | -0.006064 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | 0.006977 |
| 3 1 2 1 | 18 45 1 2 | 66 100 | (+) 37852 | -0.005984 |
| 3 1 2 1 | 18 45 1 2 | 66 100 | (-) 37852 | 0.006453 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (+) 37855 | 0.008115 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | -0.008796 |
| 3 1 2 1 | 24 45 1 2 | 72 100 | (+) 37858 | -0.005234 |
| 3 1 2 1 | 24 45 1 2 | 72 100 | (-) 37858 | 0.005356 |
| 3 1 2 1 | 29 45 1 2 | 77 100 | (+) 37863 | -0.006045 |
| 3 1 2 1 | 29 45 1 2 | 77 100 | (-) 37863 | 0.006616 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.016596 |
| 3 1 2 1 | 15 46 1 2 | 63 101 | (-) 37959 | -0.014158 |
| 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | 0.014845 |
| 3 1 2 1 | 18 46 1 2 | 66 101 | (-) 37962 | 0.012458 |
| 3 1 2 1 | 20 46 1 2 | 68 101 | (-) 37964 | -0.006741 |
| 3 1 2 1 | 23 46 1 2 | 71 101 | (-) 37967 | 0.006219 |
| 3 1 2 1 | 28 47 1 2 | 76 102 | (-) 38082 | 0.004683 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | -0.008772 |
| 3 1 2 1 | 22 48 1 2 | 70 103 | (-) 38186 | 0.010025 |
| 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | -0.007694 |
| 3 1 2 1 | 25 48 1 2 | 73 103 | (-) 38189 | -0.007493 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | (+) 44885 | -0.006436 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | (-) 44885 | 0.006930 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (+) 44887 | -0.006065 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | 0.006979 |
| 3 1 2 1 | 15 54 1 3 | 63 164 | (+) 44889 | -0.005985 |
| 3 1 2 1 | 15 54 1 3 | 63 164 | (-) 44889 | 0.006454 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (+) 44892 | 0.008116 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | -0.008797 |
| 3 1 2 1 | 21 54 1 3 | 69 164 | (+) 44895 | -0.005235 |
| 3 1 2 1 | 21 54 1 3 | 69 164 | (-) 44895 | 0.005356 |
| 3 1 2 1 | 26 54 1 3 | 74 164 | (+) 44900 | -0.006046 |
| 3 1 2 1 | 26 54 1 3 | 74 164 | (-) 44900 | 0.006617 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.014469 |
| 3 1 2 1 | 12 55 1 3 | 60 165 | (-) 44996 | -0.012632 |
| 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | 0.013039 |
| 3 1 2 1 | 15 55 1 3 | 63 165 | (-) 44999 | 0.010442 |
| 3 1 2 1 | 17 55 1 3 | 65 165 | (-) 45001 | -0.006182 |
| 3 1 2 1 | 20 55 1 3 | 68 165 | (-) 45004 | 0.005195 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.014468 |
| 2 1 3 1 | 15 46 1 2 | 94 101 | (-) 37990 | -0.012630 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | -0.011527 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | 0.013037 |
| 2 1 3 1 | 18 46 1 2 | 97 101 | (+) 37993 | -0.009658 |
| 2 1 3 1 | 18 46 1 2 | 97 101 | (-) 37993 | 0.010441 |
| 2 1 3 1 | 20 46 1 2 | 99 101 | (+) 37995 | 0.007130 |
| 2 1 3 1 | 20 46 1 2 | 99 101 | (-) 37995 | -0.006182 |
| 2 1 3 1 | 23 46 1 2 | 102 101 | (+) 37998 | -0.004849 |
| 2 1 3 1 | 23 46 1 2 | 102 101 | (-) 37998 | 0.005195 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | -0.007670 |
| 2 1 3 1 | 22 48 1 2 | 101 103 | (-) 38217 | 0.009909 |
| 2 1 3 1 | 23 48 1 2 | 102 103 | (+) 38218 | 0.005611 |
| 2 1 3 1 | 23 48 1 2 | 102 103 | (-) 38218 | -0.006552 |
| 2 1 3 1 | 25 48 1 2 | 104 103 | (-) 38220 | -0.006515 |
| 2 1 3 1 | 27 48 1 2 | 106 103 | (+) 38222 | -0.005083 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.016598 |
| 2 1 3 1 | 12 55 1 3 | 91 165 | (-) 45027 | -0.014160 |
| 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | 0.014847 |
| 2 1 3 1 | 15 55 1 3 | 94 165 | (-) 45030 | 0.012459 |
| 2 1 3 1 | 17 55 1 3 | 96 165 | (-) 45032 | -0.006741 |
| 2 1 3 1 | 20 55 1 3 | 99 165 | (-) 45035 | 0.006220 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | (+) 45167 | -0.007120 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | (-) 45167 | 0.007409 |
| 4 2 1 2 | 13 2 1 1 | 13 167 | (+) 45169 | 0.007657 |
| 4 2 1 2 | 13 2 1 1 | 13 167 | (-) 45169 | -0.005196 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | (+) 45171 | -0.005268 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | (-) 45171 | 0.005936 |
| 4 2 1 2 | 2 2 2 1 | 18 167 | (+) 45174 | -0.005896 |
| 4 2 1 2 | 12 19 1 1 | 12 184 | (+) 47038 | 0.004849 |
| 3 2 2 2 | 25 1 1 1 | 73 166 | (-) 45119 | 0.004684 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | -0.007671 |
| 3 2 2 2 | 19 2 1 1 | 67 167 | (-) 45223 | 0.009911 |
| 3 2 2 2 | 20 2 1 1 | 68 167 | (-) 45224 | -0.006553 |
| 3 2 2 2 | 22 2 1 1 | 70 167 | (-) 45226 | -0.006517 |
| 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | 0.011529 |
| 3 2 2 2 | 26 4 1 1 | 74 169 | (+) 45450 | -0.005612 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | -0.008774 |
| 2 2 3 2 | 19 2 1 1 | 98 167 | (-) 45254 | 0.010027 |
| 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | -0.007695 |
| 2 2 3 2 | 22 2 1 1 | 101 167 | (-) 45257 | -0.007495 |
| 2 2 3 2 | 8 8 1 1 | 87 173 | (+) 45903 | 0.009660 |
| 2 2 3 2 | 22 12 1 1 | 101 177 | (+) 46357 | -0.007131 |
| 2 2 3 2 | 23 12 1 1 | 102 177 | (+) 46358 | 0.005084 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.198628
Printed all double excitations greater than 0.004677
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3922 %
Double Excitation Contribution (+/-): 0.4086 % / 1.1992 %
||T1||/||T2|| : 7.8228
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 | | -0.582186 |
| 2 3 | 2 1 | 81 | | 0.361105 |
| 3 2 | 1 1 | 49 | | 0.582252 |
| 3 2 | 2 1 | 50 | | -0.361139 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.019802 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.013884 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.013894 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | -0.009082 |
| 4 2 2 1 | 4 1 1 3 | 97 63 | (-) 10265 | 0.006346 |
| 4 2 2 1 | 4 2 1 3 | 97 64 | (-) 10429 | -0.006486 |
| 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | 0.006345 |
| 1 2 3 1 | 40 2 1 3 | 149 64 | (-) 10481 | -0.006486 |
| 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | 0.006345 |
| 3 1 1 2 | 2 1 3 1 | 64 94 | (-) 15316 | -0.006485 |
| 3 1 1 2 | 1 20 3 1 | 63 113 | (-) 18431 | -0.006345 |
| 3 1 1 2 | 2 20 3 1 | 64 113 | (-) 18432 | 0.006486 |
| 4 1 1 1 | 11 45 1 2 | 11 100 | (-) 37797 | 0.005551 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | -0.007756 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | 0.008552 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | -0.007855 |
| 4 1 1 1 | 12 46 1 2 | 12 101 | (+) 37908 | 0.009095 |
| 4 1 1 1 | 12 46 1 2 | 12 101 | (-) 37908 | -0.009958 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | 0.005476 |
| 4 1 1 1 | 2 46 2 2 | 18 101 | (+) 37914 | -0.005119 |
| 4 1 1 1 | 2 46 2 2 | 18 101 | (-) 37914 | 0.005811 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | (+) 38130 | -0.007275 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | (-) 38130 | 0.007503 |
| 4 1 1 1 | 16 48 1 2 | 16 103 | (+) 38132 | 0.007698 |
| 4 1 1 1 | 16 48 1 2 | 16 103 | (-) 38132 | -0.005244 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | (+) 38134 | -0.005194 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | (-) 38134 | 0.005911 |
| 4 1 1 1 | 5 48 2 2 | 21 103 | (+) 38137 | -0.005803 |
| 4 1 1 1 | 8 54 1 3 | 8 164 | (-) 44834 | -0.005550 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | 0.007752 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | -0.008545 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | 0.007854 |
| 4 1 1 1 | 9 55 1 3 | 9 165 | (+) 44945 | -0.009096 |
| 4 1 1 1 | 9 55 1 3 | 9 165 | (-) 44945 | 0.009959 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | -0.005475 |
| 4 1 1 1 | 15 55 1 3 | 15 165 | (+) 44951 | 0.005117 |
| 4 1 1 1 | 15 55 1 3 | 15 165 | (-) 44951 | -0.005810 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | (+) 37848 | -0.006791 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | (-) 37848 | 0.007318 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (+) 37850 | -0.006413 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | 0.007360 |
| 3 1 2 1 | 18 45 1 2 | 66 100 | (+) 37852 | -0.006290 |
| 3 1 2 1 | 18 45 1 2 | 66 100 | (-) 37852 | 0.006806 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (+) 37855 | 0.008536 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | -0.009233 |
| 3 1 2 1 | 24 45 1 2 | 72 100 | (+) 37858 | -0.005478 |
| 3 1 2 1 | 24 45 1 2 | 72 100 | (-) 37858 | 0.005616 |
| 3 1 2 1 | 29 45 1 2 | 77 100 | (+) 37863 | -0.006335 |
| 3 1 2 1 | 29 45 1 2 | 77 100 | (-) 37863 | 0.006927 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.020146 |
| 3 1 2 1 | 15 46 1 2 | 63 101 | (-) 37959 | -0.016337 |
| 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | 0.016036 |
| 3 1 2 1 | 18 46 1 2 | 66 101 | (-) 37962 | 0.013264 |
| 3 1 2 1 | 20 46 1 2 | 68 101 | (-) 37964 | -0.007125 |
| 3 1 2 1 | 23 46 1 2 | 71 101 | (-) 37967 | 0.006524 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | -0.010640 |
| 3 1 2 1 | 22 48 1 2 | 70 103 | (-) 38186 | 0.011031 |
| 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | -0.007804 |
| 3 1 2 1 | 25 48 1 2 | 73 103 | (-) 38189 | -0.007455 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | (+) 44885 | 0.006791 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | (-) 44885 | -0.007318 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (+) 44887 | 0.006412 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | -0.007359 |
| 3 1 2 1 | 15 54 1 3 | 63 164 | (+) 44889 | 0.006289 |
| 3 1 2 1 | 15 54 1 3 | 63 164 | (-) 44889 | -0.006805 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (+) 44892 | -0.008534 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | 0.009231 |
| 3 1 2 1 | 21 54 1 3 | 69 164 | (+) 44895 | 0.005477 |
| 3 1 2 1 | 21 54 1 3 | 69 164 | (-) 44895 | -0.005615 |
| 3 1 2 1 | 26 54 1 3 | 74 164 | (+) 44900 | 0.006335 |
| 3 1 2 1 | 26 54 1 3 | 74 164 | (-) 44900 | -0.006927 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.015733 |
| 3 1 2 1 | 12 55 1 3 | 60 165 | (-) 44996 | 0.013689 |
| 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | -0.013752 |
| 3 1 2 1 | 15 55 1 3 | 63 165 | (-) 44999 | -0.010748 |
| 3 1 2 1 | 17 55 1 3 | 65 165 | (-) 45001 | 0.006296 |
| 3 1 2 1 | 20 55 1 3 | 68 165 | (-) 45004 | -0.005401 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.015733 |
| 2 1 3 1 | 15 46 1 2 | 94 101 | (+) 37990 | 0.005147 |
| 2 1 3 1 | 15 46 1 2 | 94 101 | (-) 37990 | -0.013689 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | -0.012734 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | 0.013754 |
| 2 1 3 1 | 18 46 1 2 | 97 101 | (+) 37993 | -0.010414 |
| 2 1 3 1 | 18 46 1 2 | 97 101 | (-) 37993 | 0.010750 |
| 2 1 3 1 | 20 46 1 2 | 99 101 | (+) 37995 | 0.007797 |
| 2 1 3 1 | 20 46 1 2 | 99 101 | (-) 37995 | -0.006298 |
| 2 1 3 1 | 23 46 1 2 | 102 101 | (+) 37998 | -0.005077 |
| 2 1 3 1 | 23 46 1 2 | 102 101 | (-) 37998 | 0.005401 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | -0.007993 |
| 2 1 3 1 | 22 48 1 2 | 101 103 | (-) 38217 | 0.010880 |
| 2 1 3 1 | 23 48 1 2 | 102 103 | (+) 38218 | 0.005780 |
| 2 1 3 1 | 23 48 1 2 | 102 103 | (-) 38218 | -0.006351 |
| 2 1 3 1 | 25 48 1 2 | 104 103 | (-) 38220 | -0.006513 |
| 2 1 3 1 | 27 48 1 2 | 106 103 | (+) 38222 | -0.005376 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.020146 |
| 2 1 3 1 | 12 55 1 3 | 91 165 | (-) 45027 | 0.016336 |
| 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | -0.016034 |
| 2 1 3 1 | 15 55 1 3 | 94 165 | (-) 45030 | -0.013261 |
| 2 1 3 1 | 17 55 1 3 | 96 165 | (-) 45032 | 0.007124 |
| 2 1 3 1 | 20 55 1 3 | 99 165 | (-) 45035 | -0.006524 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | (+) 45167 | 0.007274 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | (-) 45167 | -0.007501 |
| 4 2 1 2 | 13 2 1 1 | 13 167 | (+) 45169 | -0.007698 |
| 4 2 1 2 | 13 2 1 1 | 13 167 | (-) 45169 | 0.005243 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | (+) 45171 | 0.005193 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | (-) 45171 | -0.005911 |
| 4 2 1 2 | 2 2 2 1 | 18 167 | (+) 45174 | 0.005803 |
| 4 2 1 2 | 12 19 1 1 | 12 184 | (+) 47038 | -0.005076 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | (+) 45222 | 0.005148 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | 0.007992 |
| 3 2 2 2 | 19 2 1 1 | 67 167 | (-) 45223 | -0.010879 |
| 3 2 2 2 | 20 2 1 1 | 68 167 | (-) 45224 | 0.006351 |
| 3 2 2 2 | 22 2 1 1 | 70 167 | (-) 45226 | 0.006512 |
| 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | -0.012732 |
| 3 2 2 2 | 26 4 1 1 | 74 169 | (+) 45450 | 0.005780 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | 0.010640 |
| 2 2 3 2 | 19 2 1 1 | 98 167 | (-) 45254 | -0.011031 |
| 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | 0.007803 |
| 2 2 3 2 | 22 2 1 1 | 101 167 | (-) 45257 | 0.007455 |
| 2 2 3 2 | 8 8 1 1 | 87 173 | (+) 45903 | -0.010412 |
| 2 2 3 2 | 22 12 1 1 | 101 177 | (+) 46357 | 0.007796 |
| 2 2 3 2 | 23 12 1 1 | 102 177 | (+) 46358 | -0.005376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.198386
Printed all double excitations greater than 0.005072
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 : -124.3192094610629823
Iter. 1: Coupled cluster CCSD energy : -124.3196033785078924
Iter. 2: Coupled cluster CCSD energy : -124.3263228699318859
Iter. 3: Coupled cluster CCSD energy : -124.3261874328672860
Iter. 4: Coupled cluster CCSD energy : -124.3259528623866856
Iter. 5: Coupled cluster CCSD energy : -124.3259817311235480
Iter. 6: Coupled cluster CCSD energy : -124.3259767808665970
Iter. 7: Coupled cluster CCSD energy : -124.3259769462206634
Iter. 8: Coupled cluster CCSD energy : -124.3259772478903500
Iter. 9: Coupled cluster CCSD energy : -124.3259773009258424
Iter. 10: Coupled cluster CCSD energy : -124.3259772913297496
CCSD energy converged to within 0.10D-07 is -124.325977291330
Final 2-norm of the CC vector function: 1.23866661D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -123.9761625194
Total RSTAR energy: -124.3192094611
Total CCSD energy: -124.3259772913
+--------------------------------------------+
! 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 0.2950665935 8.0291704439
2 0.3439584773 9.3595862788
3 0.4942808565 13.4500662951
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.030910697804799
@@ 1 2 -123.982018814003965
@@ 1 3 -123.831696434784902
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5595 %
Double Excitation Contribution : 4.4405 %
||T1||/||T2|| : 4.6389
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 | | 0.953997 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.092150 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.057119 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.070607 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.068266 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | -0.049774 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | -0.043264 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | -0.043264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.195509
Printed all double excitations greater than 0.042145
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3213 %
Double Excitation Contribution : 4.6787 %
||T1||/||T2|| : 4.5137
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 | | 0.953521 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.089925 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | -0.096995 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | -0.058112 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | 0.069509 |
| 1 1 1 1 | 8 2 3 3 | 118 112 | 7015 | -0.045396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.195265
Printed all double excitations greater than 0.043261
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8688 %
Double Excitation Contribution : 6.1312 %
||T1||/||T2|| : 3.9128
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 | | 0.956264 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.053528 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | -0.089334 |
| 1 1 1 1 | 5 3 3 3 | 115 113 | 6668 | -0.050536 |
| 1 1 1 1 | 6 3 3 3 | 116 113 | 6783 | 0.058831 |
| 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | 0.059970 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.080941 |
| 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | 0.059970 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | -0.080941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.193772
Printed all double excitations greater than 0.049523
--------------------------
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 0.2694671433 7.3325739679
2 0.3144932419 8.5577964376
3 0.4607776817 12.5383985328
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.056510148044069
@@ 1 2 -124.011484049398334
@@ 1 3 -123.865199609604019
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1488 %
Double Excitation Contribution (+/-): 0.1108 % / 0.7404 %
||T1||/||T2|| : 10.7930
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 | | 0.950930 |
| 1 1 | 3 3 | 113 | | -0.207742 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.031281 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.026957 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | -0.023958 |
| 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | 0.018716 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.026875 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | -0.020166 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | -0.020166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.199147
Printed all double excitations greater than 0.018452
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2177 %
Double Excitation Contribution (+/-): 0.0550 % / 0.7273 %
||T1||/||T2|| : 11.2618
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 | | 0.967594 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.041461 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.026284 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | -0.022977 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.028159 |
| 1 1 1 1 | 8 2 3 3 | 118 112 | (-) 7015 | -0.021013 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.199216
Printed all double excitations greater than 0.017690
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9530 %
Double Excitation Contribution (+/-): 0.1125 % / 0.9345 %
||T1||/||T2|| : 9.7217
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 | | 0.225762 |
| 1 1 | 3 3 | 113 | | 0.943122 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.050792 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.027306 |
| 1 1 1 1 | 5 3 3 3 | 115 113 | (-) 6668 | -0.021531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.198950
Printed all double excitations greater than 0.020465
*******************************************************************************
--------------------------
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 0.2654079759 7.2221184036
2 0.3880251436 10.5587012660
3 0.5513637377 15.0033705047
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.060569315465756
@@ 2 2 -123.937952147716160
@@ 2 3 -123.774613553675948
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6555 %
Double Excitation Contribution : 5.3445 %
||T1||/||T2|| : 4.2084
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 | | 0.932395 |
| 2 1 | 2 3 | 64 | | -0.260966 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.094349 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.071109 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.076928 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.053777 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.055361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.194582
Printed all double excitations greater than 0.046236
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0722 %
Double Excitation Contribution : 4.9278 %
||T1||/||T2|| : 4.3924
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 | | 0.252441 |
| 2 1 | 2 3 | 64 | | 0.915897 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.079818 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.096019 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.053181 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | 14414 | 0.047828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.195010
Printed all double excitations greater than 0.044397
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.6360 %
Double Excitation Contribution : 12.3640 %
||T1||/||T2|| : 2.6623
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 | | 0.915978 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.072668 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.160106 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.072377 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.081568 |
| 2 1 1 1 | 12 35 2 2 | 43 90 | 14639 | -0.080413 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | -0.170411 |
| 4 1 3 1 | 1 33 1 2 | 149 88 | 14417 | 0.076759 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.187228
Printed all double excitations greater than 0.070325
*******************************************************************************
--------------------------
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 0.1797330471 4.8907850002
2 0.3526366180 9.5957304982
3 0.5532459916 15.0545892406
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.146244244218536
@@ 2 2 -123.973340673356745
@@ 2 3 -123.772731299711069
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4589 %
Double Excitation Contribution (+/-): 0.0607 % / 0.4804 %
||T1||/||T2|| : 13.5581
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 | | 0.787155 |
| 2 1 | 2 3 | 64 | | -0.596000 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.024723 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.020335 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.016221 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.017945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.199458
Printed all double excitations greater than 0.014711
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9275 %
Double Excitation Contribution (+/-): 0.0873 % / 0.9852 %
||T1||/||T2|| : 9.6040
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 | | 0.598146 |
| 2 1 | 2 3 | 64 | | 0.767057 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.021688 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.024706 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.022346 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.022645 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.041700 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | 0.028599 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | -0.027324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.198925
Printed all double excitations greater than 0.020713
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6431 %
Double Excitation Contribution (+/-): 0.0970 % / 1.2600 %
||T1||/||T2|| : 8.5262
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 | | 0.978096 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.039052 |
| 2 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | 0.037575 |
| 2 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | -0.027808 |
| 2 1 1 1 | 16 35 2 2 | 47 90 | (-) 14643 | 0.027015 |
| 2 1 1 1 | 17 35 2 2 | 48 90 | (-) 14644 | -0.023508 |
| 2 1 1 1 | 19 35 2 2 | 50 90 | (-) 14646 | 0.025201 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.030457 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.024344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.198638
Printed all double excitations greater than 0.023298
*******************************************************************************
--------------------------
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 0.2654079759 7.2221184036
2 0.3880251436 10.5587012660
3 0.5513637377 15.0033705047
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.060569315465727
@@ 3 2 -123.937952147715990
@@ 3 3 -123.774613553675877
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6555 %
Double Excitation Contribution : 5.3445 %
||T1||/||T2|| : 4.2084
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 | | 0.932395 |
| 3 1 | 2 3 | 64 | | -0.260966 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.094349 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.071109 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.076928 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.053777 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.055361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.194582
Printed all double excitations greater than 0.046236
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0722 %
Double Excitation Contribution : 4.9278 %
||T1||/||T2|| : 4.3924
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 | | 0.252441 |
| 3 1 | 2 3 | 64 | | 0.915897 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.079818 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.096019 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.053181 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | 14414 | 0.047828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.195010
Printed all double excitations greater than 0.044397
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.6360 %
Double Excitation Contribution : 12.3640 %
||T1||/||T2|| : 2.6623
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 | | 0.915978 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.072668 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.160106 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.072377 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.081568 |
| 3 1 1 1 | 12 35 2 2 | 43 90 | 14639 | -0.080413 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | -0.170411 |
| 1 1 3 1 | 40 33 1 2 | 149 88 | 14417 | 0.076759 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.187228
Printed all double excitations greater than 0.070325
*******************************************************************************
--------------------------
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 0.1797330471 4.8907850002
2 0.3526366180 9.5957304982
3 0.5532459916 15.0545892406
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.146244244218536
@@ 3 2 -123.973340673356546
@@ 3 3 -123.772731299710983
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4589 %
Double Excitation Contribution (+/-): 0.0607 % / 0.4804 %
||T1||/||T2|| : 13.5581
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 | | 0.787155 |
| 3 1 | 2 3 | 64 | | -0.596000 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.024723 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.020335 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.016221 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.017945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.199458
Printed all double excitations greater than 0.014711
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9275 %
Double Excitation Contribution (+/-): 0.0873 % / 0.9852 %
||T1||/||T2|| : 9.6040
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 | | 0.598146 |
| 3 1 | 2 3 | 64 | | 0.767057 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.021688 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.024706 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.022346 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.022645 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.041700 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | 0.028599 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | -0.027324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.198925
Printed all double excitations greater than 0.020713
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6431 %
Double Excitation Contribution (+/-): 0.0970 % / 1.2600 %
||T1||/||T2|| : 8.5262
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 | | 0.978096 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.039052 |
| 3 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | 0.037575 |
| 3 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | -0.027808 |
| 3 1 1 1 | 16 35 2 2 | 47 90 | (-) 14643 | 0.027015 |
| 3 1 1 1 | 17 35 2 2 | 48 90 | (-) 14644 | -0.023508 |
| 3 1 1 1 | 19 35 2 2 | 50 90 | (-) 14646 | 0.025201 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.030457 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.024344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.198638
Printed all double excitations greater than 0.023298
*******************************************************************************
--------------------------
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 0.4627814016 12.5929225254
2 0.5744053997 15.6303660223
3 0.6482240806 17.6390745125
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.863195889685244
@@ 4 2 -123.751571891674914
@@ 4 3 -123.677753210687314
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.9479 %
Double Excitation Contribution : 27.0521 %
||T1||/||T2|| : 1.6421
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 | | 0.845862 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.277906 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.247940 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.247940 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.190176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.170819
Printed all double excitations greater than 0.104023
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.2837 %
Double Excitation Contribution : 67.7163 %
||T1||/||T2|| : 0.6905
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 | | 0.177469 |
| 3 2 | 1 1 | 49 | | 0.177469 |
| 4 1 | 1 3 | 33 | | 0.479505 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.478248 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.404472 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.404472 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | 0.222280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9478
Printed all single excitations greater than 0.113637
Printed all double excitations greater than 0.164580
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.3755 %
Double Excitation Contribution : 16.6245 %
||T1||/||T2|| : 2.2395
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 | | -0.540664 |
| 2 3 | 2 1 | 81 | | 0.322219 |
| 3 2 | 1 1 | 49 | | 0.540664 |
| 3 2 | 2 1 | 50 | | -0.322219 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.230616 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.230616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9480
Printed all single excitations greater than 0.182620
Printed all double excitations greater than 0.081546
*******************************************************************************
--------------------------
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 0.4729415996 12.8693955752
2 0.5275999619 14.3567252725
3 0.6328022073 17.2194239919
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.853035691744026
@@ 4 2 -123.798377329426899
@@ 4 3 -123.693175084024617
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9186 %
Double Excitation Contribution (+/-): 0.0783 % / 1.0032 %
||T1||/||T2|| : 9.5641
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 | | 0.986672 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.021395 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.021395 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.041639 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | 0.034231 |
| 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | -0.031012 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.027911 |
| 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | 0.026823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.198916
Printed all double excitations greater than 0.020798
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.2211 %
Double Excitation Contribution (+/-): 0.4307 % / 82.3482 %
||T1||/||T2|| : 0.4561
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 | | 0.238175 |
| 2 3 | 2 1 | 81 | | -0.162700 |
| 3 2 | 1 1 | 49 | | -0.238175 |
| 3 2 | 2 1 | 50 | | 0.162700 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.516576 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.454772 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.454772 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | 0.313000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.082997
Printed all double excitations greater than 0.181966
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2071 %
Double Excitation Contribution (+/-): 0.3562 % / 2.4367 %
||T1||/||T2|| : 5.8996
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 | | 0.558867 |
| 2 3 | 2 1 | 81 | | -0.373105 |
| 3 2 | 1 1 | 49 | | 0.558867 |
| 3 2 | 2 1 | 50 | | -0.373105 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.073351 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.073351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.197187
Printed all double excitations greater than 0.033424
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 : -124.3259772913297496
Iter. 1: Coupled cluster CC3 energy : -124.3364499003143919
Iter. 2: Coupled cluster CC3 energy : -124.3363782681453813
Iter. 3: Coupled cluster CC3 energy : -124.3367257991320400
Iter. 4: Coupled cluster CC3 energy : -124.3367947635505573
Iter. 5: Coupled cluster CC3 energy : -124.3367819872581208
Iter. 6: Coupled cluster CC3 energy : -124.3367829786511578
Iter. 7: Coupled cluster CC3 energy : -124.3367832566164850
Iter. 8: Coupled cluster CC3 energy : -124.3367831297662036
Iter. 9: Coupled cluster CC3 energy : -124.3367831338449179
CC3 energy converged to within 0.10D-07 is -124.336783133845
Final 2-norm of the CC vector function: 5.51136394D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -123.9761625194
Total RSTAR energy: -124.3259772913
Total CC3 energy: -124.3367831338
+--------------------------------------------+
! 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= 0.494281
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2916182099 7.9353351524
2 0.3421815441 9.3112334673
3 0.4899370689 13.3318658218
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.045164923939325
@@ 1 2 -123.994601589697893
@@ 1 3 -123.846846064897974
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7770 %
Double Excitation Contribution : 5.2230 %
||T1||/||T2|| : 4.2598
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 | | 0.949164 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.102272 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.057754 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.072923 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.075437 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | -0.049690 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | -0.051417 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | -0.051417 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.194707
Printed all double excitations greater than 0.045708
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7928 %
Double Excitation Contribution : 5.2072 %
||T1||/||T2|| : 4.2666
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 | | 0.951398 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.094928 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | -0.099871 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | -0.059900 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | 0.070731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.194723
Printed all double excitations greater than 0.045639
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9953 %
Double Excitation Contribution : 10.0047 %
||T1||/||T2|| : 2.9992
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 | | 0.936229 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | -0.091045 |
| 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | 0.095664 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.132671 |
| 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | 0.095664 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | -0.132671 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.189732
Printed all double excitations greater than 0.063261
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= 0.489937
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291625 7.935521
2 0.342185 9.311335
3 0.489945 13.332094
Converged root to diff. -0.000008 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -123.846837677352141
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7770 %
Double Excitation Contribution : 5.2230 %
||T1||/||T2|| : 4.2598
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 | | 0.949166 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.102272 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.057756 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.072924 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.075437 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | -0.049690 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | -0.051417 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | -0.051417 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.194707
Printed all double excitations greater than 0.045708
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7928 %
Double Excitation Contribution : 5.2072 %
||T1||/||T2|| : 4.2666
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 | | 0.951398 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.094929 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | -0.099871 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | -0.059900 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | 0.070731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.194723
Printed all double excitations greater than 0.045639
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9953 %
Double Excitation Contribution : 10.0047 %
||T1||/||T2|| : 2.9992
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 | | 0.936229 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | -0.091045 |
| 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | 0.095664 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.132671 |
| 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | 0.095664 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | -0.132671 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.189732
Printed all double excitations greater than 0.063261
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= 0.342185
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291935 7.943947
2 0.342347 9.315744
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= 0.342347
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291934 7.943941
2 0.342347 9.315740
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 -123.994435964268135
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8242 %
Double Excitation Contribution : 5.1758 %
||T1||/||T2|| : 4.2803
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.949480 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.101580 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.057677 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.072783 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.075014 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | -0.049710 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | -0.050972 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | -0.050972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.194755
Printed all double excitations greater than 0.045501
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8208 %
Double Excitation Contribution : 5.1792 %
||T1||/||T2|| : 4.2788
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 | | 0.951512 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.094581 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | -0.099673 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | -0.059803 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | 0.070668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.194752
Printed all double excitations greater than 0.045516
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.291934
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.292033 7.946626
Converged root to diff. -0.000099 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.044749979963427
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8384 %
Double Excitation Contribution : 5.1616 %
||T1||/||T2|| : 4.2865
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 | | 0.949558 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.101366 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.057644 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.072755 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.074888 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | -0.049720 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | -0.050838 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | -0.050838 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.194770
Printed all double excitations greater than 0.045438
--------------------------
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= 0.460778
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2667484004 7.2585932112
2 0.3136827214 8.5357410525
3 0.4584645520 12.4754550712
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.070034733425516
@@ 1 2 -124.023100412428633
@@ 1 3 -123.878318581842095
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9887 %
Double Excitation Contribution (+/-): 0.1400 % / 0.8713 %
||T1||/||T2|| : 9.8938
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 | | 0.952224 |
| 1 1 | 3 3 | 113 | | -0.204035 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.033684 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.028811 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | -0.024959 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.027459 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | -0.023930 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | -0.023930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.198986
Printed all double excitations greater than 0.020112
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1112 %
Double Excitation Contribution (+/-): 0.0680 % / 0.8208 %
||T1||/||T2|| : 10.5599
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 | | 0.969641 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.044108 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.026796 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | -0.024620 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.028574 |
| 1 1 1 1 | 8 2 3 3 | 118 112 | (-) 7015 | -0.021097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.199109
Printed all double excitations greater than 0.018855
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7559 %
Double Excitation Contribution (+/-): 0.1391 % / 1.1050 %
||T1||/||T2|| : 8.9096
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 | | 0.216719 |
| 1 1 | 3 3 | 113 | | 0.944966 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.055430 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.028344 |
| 1 1 1 1 | 5 3 3 3 | 115 113 | (-) 6668 | -0.023463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.198752
Printed all double excitations greater than 0.022308
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= 0.458465
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266751 7.258661
2 0.313684 8.535766
3 0.458466 12.475502
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -123.878316842755893
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9887 %
Double Excitation Contribution (+/-): 0.1400 % / 0.8713 %
||T1||/||T2|| : 9.8938
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 | | 0.952223 |
| 1 1 | 3 3 | 113 | | -0.204037 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.033683 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.028811 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | -0.024959 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.027459 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | -0.023930 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | -0.023930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.198986
Printed all double excitations greater than 0.020112
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1112 %
Double Excitation Contribution (+/-): 0.0680 % / 0.8208 %
||T1||/||T2|| : 10.5599
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 | | 0.969640 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.044109 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.026797 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | -0.024620 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.028574 |
| 1 1 1 1 | 8 2 3 3 | 118 112 | (-) 7015 | -0.021097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.199109
Printed all double excitations greater than 0.018855
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7559 %
Double Excitation Contribution (+/-): 0.1391 % / 1.1050 %
||T1||/||T2|| : 8.9096
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 | | 0.216723 |
| 1 1 | 3 3 | 113 | | 0.944965 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.055431 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.028344 |
| 1 1 1 1 | 5 3 3 3 | 115 113 | (-) 6668 | -0.023463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.198752
Printed all double excitations greater than 0.022308
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= 0.313684
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267009 7.265676
2 0.313808 8.539143
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= 0.313808
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267009 7.265673
2 0.313808 8.539141
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 -124.022975449355258
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2657 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9970 %
Double Excitation Contribution (+/-): 0.1386 % / 0.8644 %
||T1||/||T2|| : 9.9348
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 | | 0.952175 |
| 1 1 | 3 3 | 113 | | -0.204141 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.033508 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.028706 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | -0.024905 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.027435 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | -0.023740 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | -0.023740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.198994
Printed all double excitations greater than 0.020030
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1165 %
Double Excitation Contribution (+/-): 0.0674 % / 0.8162 %
||T1||/||T2|| : 10.5916
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 | | 0.969534 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.043947 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.026770 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | -0.024538 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.028539 |
| 1 1 1 1 | 8 2 3 3 | 118 112 | (-) 7015 | -0.021098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.199115
Printed all double excitations greater than 0.018799
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.267009
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267082 7.267678
Converged root to diff. -0.000074 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.069700878858285
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9988 %
Double Excitation Contribution (+/-): 0.1383 % / 0.8629 %
||T1||/||T2|| : 9.9437
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 | | 0.952171 |
| 1 1 | 3 3 | 113 | | -0.204196 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.033478 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.028680 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | -0.024893 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.027434 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | -0.023703 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | -0.023703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.198996
Printed all double excitations greater than 0.020012
*******************************************************************************
--------------------------
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= 0.551364
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2632133798 7.1624004057
2 0.3860743247 10.5056167831
3 0.5453324671 14.8392512837
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.073569754090855
@@ 2 2 -123.950708809140835
@@ 2 3 -123.791450666772647
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9364 %
Double Excitation Contribution : 6.0636 %
||T1||/||T2|| : 3.9360
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 | | 0.930009 |
| 2 1 | 2 3 | 64 | | -0.255561 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.104464 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.073651 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.080915 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.057657 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.056140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.193842
Printed all double excitations greater than 0.049249
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2701 %
Double Excitation Contribution : 5.7299 %
||T1||/||T2|| : 4.0562
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 | | 0.246490 |
| 2 1 | 2 3 | 64 | | 0.913460 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.090428 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.104493 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.055413 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | 14414 | 0.050671 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.194186
Printed all double excitations greater than 0.047874
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.5596 %
Double Excitation Contribution : 19.4404 %
||T1||/||T2|| : 2.0357
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 | | 0.877178 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.138600 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.199874 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.093224 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.091431 |
| 2 1 1 1 | 12 35 2 2 | 43 90 | 14639 | -0.089326 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | 0.132022 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | -0.209137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.179510
Printed all double excitations greater than 0.088183
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= 0.545332
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263223 7.162656
2 0.386083 10.505859
3 0.545351 14.839751
Converged root to diff. -0.000018 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -123.791432303075837
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9365 %
Double Excitation Contribution : 6.0635 %
||T1||/||T2|| : 3.9360
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 | | 0.930009 |
| 2 1 | 2 3 | 64 | | -0.255567 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.104461 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.073654 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.080913 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.057657 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.056139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.193842
Printed all double excitations greater than 0.049248
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2702 %
Double Excitation Contribution : 5.7298 %
||T1||/||T2|| : 4.0562
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 | | 0.246481 |
| 2 1 | 2 3 | 64 | | 0.913463 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.090427 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.104492 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.055413 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | 14414 | 0.050672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.194186
Printed all double excitations greater than 0.047874
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.5596 %
Double Excitation Contribution : 19.4404 %
||T1||/||T2|| : 2.0357
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 | | 0.877179 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.138602 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.199872 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.093225 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.091430 |
| 2 1 1 1 | 12 35 2 2 | 43 90 | 14639 | -0.089326 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | 0.132022 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | -0.209137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.179510
Printed all double excitations greater than 0.088183
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= 0.386083
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263486 7.169822
2 0.386333 10.512664
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= 0.386333
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263486 7.169813
2 0.386333 10.512655
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -123.950450157496974
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9785 %
Double Excitation Contribution : 6.0215 %
||T1||/||T2|| : 3.9506
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 | | 0.930199 |
| 2 1 | 2 3 | 64 | | -0.255734 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.103808 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.073494 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.080716 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.057441 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.056130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.193885
Printed all double excitations greater than 0.049078
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3179 %
Double Excitation Contribution : 5.6821 %
||T1||/||T2|| : 4.0742
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 | | 0.246562 |
| 2 1 | 2 3 | 64 | | 0.913681 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.089604 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.103989 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.055303 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | 14414 | 0.050521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.194235
Printed all double excitations greater than 0.047674
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.263486
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263670 7.174820
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.263670
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263670 7.174814
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 -124.073113570221238
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0065 %
Double Excitation Contribution : 5.9935 %
||T1||/||T2|| : 3.9604
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 | | 0.930344 |
| 2 1 | 2 3 | 64 | | -0.255792 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.103375 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.073404 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.080578 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.057300 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.056122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.193914
Printed all double excitations greater than 0.048963
*******************************************************************************
--------------------------
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= 0.553246
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1795169744 4.8849053625
2 0.3508818235 9.5479801117
3 0.5508853713 14.9903534944
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.157266159448852
@@ 2 2 -123.985901310337979
@@ 2 3 -123.785897762533438
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3741 %
Double Excitation Contribution (+/-): 0.0712 % / 0.5547 %
||T1||/||T2|| : 12.6006
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 | | 0.790036 |
| 2 1 | 2 3 | 64 | | -0.591671 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.027522 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.021039 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.017228 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.019406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.199373
Printed all double excitations greater than 0.015822
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7571 %
Double Excitation Contribution (+/-): 0.1103 % / 1.1326 %
||T1||/||T2|| : 8.9139
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 | | 0.593969 |
| 2 1 | 2 3 | 64 | | 0.769261 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.023044 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.025627 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.023389 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.022718 |
| 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | 0.022755 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.045938 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | 0.029533 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | -0.028782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.198753
Printed all double excitations greater than 0.022297
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0387 %
Double Excitation Contribution (+/-): 0.1243 % / 1.8370 %
||T1||/||T2|| : 7.0700
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 | | 0.975876 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.038009 |
| 2 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.041084 |
| 2 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | 0.041187 |
| 2 1 1 1 | 16 35 2 2 | 47 90 | (-) 14643 | 0.028887 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.046717 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.038507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.198029
Printed all double excitations greater than 0.028010
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= 0.550885
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.179519 4.884954
2 0.350883 9.548023
3 0.550887 14.990400
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -123.785896038469730
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3741 %
Double Excitation Contribution (+/-): 0.0712 % / 0.5547 %
||T1||/||T2|| : 12.6006
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 | | 0.790035 |
| 2 1 | 2 3 | 64 | | -0.591672 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.027522 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.021039 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.017228 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.019406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.199373
Printed all double excitations greater than 0.015822
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7571 %
Double Excitation Contribution (+/-): 0.1103 % / 1.1326 %
||T1||/||T2|| : 8.9139
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 | | 0.593968 |
| 2 1 | 2 3 | 64 | | 0.769262 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.023043 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.025627 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.023389 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.022718 |
| 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | 0.022755 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.045938 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | 0.029533 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | -0.028782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.198753
Printed all double excitations greater than 0.022297
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0387 %
Double Excitation Contribution (+/-): 0.1243 % / 1.8370 %
||T1||/||T2|| : 7.0700
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 | | 0.975877 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.038008 |
| 2 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.041084 |
| 2 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | 0.041187 |
| 2 1 1 1 | 16 35 2 2 | 47 90 | (-) 14643 | 0.028887 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.046717 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.038507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.198029
Printed all double excitations greater than 0.028010
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= 0.350883
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.179730 4.890689
2 0.351153 9.555356
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= 0.351153
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.179729 4.890684
2 0.351153 9.555352
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -123.985630397946480
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3791 %
Double Excitation Contribution (+/-): 0.0706 % / 0.5502 %
||T1||/||T2|| : 12.6516
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 | | 0.789895 |
| 2 1 | 2 3 | 64 | | -0.591909 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.027324 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.020971 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.017180 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.019317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.199378
Printed all double excitations greater than 0.015759
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7693 %
Double Excitation Contribution (+/-): 0.1088 % / 1.1219 %
||T1||/||T2|| : 8.9586
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 | | 0.594164 |
| 2 1 | 2 3 | 64 | | 0.769192 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.022820 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.025493 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.023286 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.022710 |
| 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | 0.022501 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.045695 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | 0.029478 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | -0.028710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.198766
Printed all double excitations greater than 0.022187
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.179729
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.179890 4.895061
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.179890
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.179890 4.895058
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 -124.156893053224195
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3829 %
Double Excitation Contribution (+/-): 0.0702 % / 0.5469 %
||T1||/||T2|| : 12.6905
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 | | 0.789849 |
| 2 1 | 2 3 | 64 | | -0.592018 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.027180 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.020924 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.017143 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.019256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.199382
Printed all double excitations greater than 0.015711
*******************************************************************************
--------------------------
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= 0.551364
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2632133798 7.1624004057
2 0.3860743247 10.5056167831
3 0.5453324671 14.8392512837
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.073569754090840
@@ 3 2 -123.950708809140849
@@ 3 3 -123.791450666772690
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9364 %
Double Excitation Contribution : 6.0636 %
||T1||/||T2|| : 3.9360
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 | | 0.930009 |
| 3 1 | 2 3 | 64 | | -0.255561 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.104464 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.073651 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.080915 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.057657 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.056140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.193842
Printed all double excitations greater than 0.049249
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2701 %
Double Excitation Contribution : 5.7299 %
||T1||/||T2|| : 4.0562
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 | | 0.246490 |
| 3 1 | 2 3 | 64 | | 0.913460 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.090428 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.104493 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.055413 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | 14414 | 0.050671 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.194186
Printed all double excitations greater than 0.047874
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.5596 %
Double Excitation Contribution : 19.4404 %
||T1||/||T2|| : 2.0357
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 | | 0.877178 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.138600 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.199874 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.093224 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.091431 |
| 3 1 1 1 | 12 35 2 2 | 43 90 | 14639 | -0.089326 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | 0.132022 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | -0.209137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.179510
Printed all double excitations greater than 0.088183
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= 0.545332
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263223 7.162656
2 0.386083 10.505859
3 0.545351 14.839751
Converged root to diff. -0.000018 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -123.791432303075879
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9365 %
Double Excitation Contribution : 6.0635 %
||T1||/||T2|| : 3.9360
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 | | 0.930009 |
| 3 1 | 2 3 | 64 | | -0.255567 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.104461 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.073654 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.080913 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.057657 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.056139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.193842
Printed all double excitations greater than 0.049248
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2702 %
Double Excitation Contribution : 5.7298 %
||T1||/||T2|| : 4.0562
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 | | 0.246481 |
| 3 1 | 2 3 | 64 | | 0.913463 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.090427 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.104492 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.055413 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | 14414 | 0.050672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.194186
Printed all double excitations greater than 0.047874
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.5596 %
Double Excitation Contribution : 19.4404 %
||T1||/||T2|| : 2.0357
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 | | 0.877179 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.138602 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.199872 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.093225 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.091430 |
| 3 1 1 1 | 12 35 2 2 | 43 90 | 14639 | -0.089326 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | 0.132022 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | -0.209137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.179510
Printed all double excitations greater than 0.088183
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= 0.386083
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263486 7.169822
2 0.386333 10.512664
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= 0.386333
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263486 7.169813
2 0.386333 10.512655
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -123.950450157496988
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9785 %
Double Excitation Contribution : 6.0215 %
||T1||/||T2|| : 3.9506
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 | | 0.930199 |
| 3 1 | 2 3 | 64 | | -0.255734 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.103808 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.073494 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.080716 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.057441 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.056130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.193885
Printed all double excitations greater than 0.049078
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3179 %
Double Excitation Contribution : 5.6821 %
||T1||/||T2|| : 4.0742
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 | | 0.246562 |
| 3 1 | 2 3 | 64 | | 0.913681 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.089604 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.103989 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.055303 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | 14414 | 0.050521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.194235
Printed all double excitations greater than 0.047674
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.263486
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263670 7.174820
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.263670
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263670 7.174814
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 -124.073113570221238
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0065 %
Double Excitation Contribution : 5.9935 %
||T1||/||T2|| : 3.9604
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 | | 0.930344 |
| 3 1 | 2 3 | 64 | | -0.255792 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.103375 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.073404 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.080578 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.057300 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.056122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.193914
Printed all double excitations greater than 0.048963
*******************************************************************************
--------------------------
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= 0.553246
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1795169744 4.8849053625
2 0.3508818235 9.5479801117
3 0.5508853713 14.9903534944
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.157266159448866
@@ 3 2 -123.985901310337965
@@ 3 3 -123.785897762533494
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3741 %
Double Excitation Contribution (+/-): 0.0712 % / 0.5547 %
||T1||/||T2|| : 12.6006
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 | | 0.790036 |
| 3 1 | 2 3 | 64 | | -0.591671 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.027522 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.021039 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.017228 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.019406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.199373
Printed all double excitations greater than 0.015822
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7571 %
Double Excitation Contribution (+/-): 0.1103 % / 1.1326 %
||T1||/||T2|| : 8.9139
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 | | 0.593969 |
| 3 1 | 2 3 | 64 | | 0.769261 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.023044 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.025627 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.023389 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.022718 |
| 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.022755 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.045938 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | 0.029533 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | -0.028782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.198753
Printed all double excitations greater than 0.022297
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0387 %
Double Excitation Contribution (+/-): 0.1243 % / 1.8370 %
||T1||/||T2|| : 7.0700
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 | | 0.975876 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.038009 |
| 3 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.041084 |
| 3 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | 0.041187 |
| 3 1 1 1 | 16 35 2 2 | 47 90 | (-) 14643 | 0.028887 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.046717 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.038507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.198029
Printed all double excitations greater than 0.028010
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= 0.550885
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.179519 4.884954
2 0.350883 9.548023
3 0.550887 14.990400
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -123.785896038469801
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3741 %
Double Excitation Contribution (+/-): 0.0712 % / 0.5547 %
||T1||/||T2|| : 12.6006
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 | | 0.790035 |
| 3 1 | 2 3 | 64 | | -0.591672 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.027522 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.021039 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.017228 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.019406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.199373
Printed all double excitations greater than 0.015822
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7571 %
Double Excitation Contribution (+/-): 0.1103 % / 1.1326 %
||T1||/||T2|| : 8.9139
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 | | 0.593968 |
| 3 1 | 2 3 | 64 | | 0.769262 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.023043 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.025627 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.023389 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.022718 |
| 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.022755 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.045938 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | 0.029533 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | -0.028782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.198753
Printed all double excitations greater than 0.022297
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0387 %
Double Excitation Contribution (+/-): 0.1243 % / 1.8370 %
||T1||/||T2|| : 7.0700
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 | | 0.975877 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.038008 |
| 3 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.041084 |
| 3 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | 0.041187 |
| 3 1 1 1 | 16 35 2 2 | 47 90 | (-) 14643 | 0.028887 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.046717 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.038507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.198029
Printed all double excitations greater than 0.028010
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= 0.350883
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.179730 4.890689
2 0.351153 9.555356
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= 0.351153
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.179729 4.890684
2 0.351153 9.555352
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -123.985630397946480
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3791 %
Double Excitation Contribution (+/-): 0.0706 % / 0.5502 %
||T1||/||T2|| : 12.6516
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 | | 0.789895 |
| 3 1 | 2 3 | 64 | | -0.591909 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.027324 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.020971 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.017180 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.019317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.199378
Printed all double excitations greater than 0.015759
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7693 %
Double Excitation Contribution (+/-): 0.1088 % / 1.1219 %
||T1||/||T2|| : 8.9586
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 | | 0.594164 |
| 3 1 | 2 3 | 64 | | 0.769192 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.022820 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.025493 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.023286 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.022710 |
| 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.022501 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.045695 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | 0.029478 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | -0.028710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.198766
Printed all double excitations greater than 0.022187
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.179729
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.179890 4.895061
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.179890
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.179890 4.895058
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 -124.156893053224195
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3829 %
Double Excitation Contribution (+/-): 0.0702 % / 0.5469 %
||T1||/||T2|| : 12.6905
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 | | 0.789849 |
| 3 1 | 2 3 | 64 | | -0.592018 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.027180 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.020924 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.017143 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.019256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.199382
Printed all double excitations greater than 0.015711
*******************************************************************************
--------------------------
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= 0.648224
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4493609612 12.2277337632
2 0.5481441119 14.9157600302
3 0.6333864039 17.2353207905
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.887422172679805
@@ 4 2 -123.788639021986413
@@ 4 3 -123.703396729924179
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 57.7845 %
Double Excitation Contribution : 42.2155 %
||T1||/||T2|| : 1.1700
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 | | 0.749072 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.362797 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.316071 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.316071 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.232522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.152032
Printed all double excitations greater than 0.129947
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 41.4056 %
Double Excitation Contribution : 58.5944 %
||T1||/||T2|| : 0.8406
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 | | 0.606444 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.447501 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.366953 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.366953 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | 0.190898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9348
Printed all single excitations greater than 0.128694
Printed all double excitations greater than 0.153094
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.8371 %
Double Excitation Contribution : 74.1629 %
||T1||/||T2|| : 0.5902
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 | | -0.325797 |
| 2 3 | 2 1 | 81 | | 0.134347 |
| 3 2 | 1 1 | 49 | | 0.325797 |
| 3 2 | 2 1 | 50 | | -0.134347 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.560973 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.560973 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9369
Printed all single excitations greater than 0.101660
Printed all double excitations greater than 0.172236
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= 0.633386
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.449442 12.229948
2 0.548262 14.918964
3 0.633517 17.238870
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= 0.633517
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.449442 12.229930
2 0.548261 14.918937
3 0.633516 17.238840
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -123.703267388207721
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 57.8614 %
Double Excitation Contribution : 42.1386 %
||T1||/||T2|| : 1.1718
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 | | 0.749598 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.362359 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.315780 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.315780 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.232372 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.152133
Printed all double excitations greater than 0.129828
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 41.3480 %
Double Excitation Contribution : 58.6520 %
||T1||/||T2|| : 0.8396
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 | | 0.605910 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.447670 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.367211 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.367211 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | 0.191106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9347
Printed all single excitations greater than 0.128605
Printed all double excitations greater than 0.153169
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.1108 %
Double Excitation Contribution : 73.8892 %
||T1||/||T2|| : 0.5945
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 | | -0.327354 |
| 2 3 | 2 1 | 81 | | 0.135418 |
| 3 2 | 1 1 | 49 | | 0.327354 |
| 3 2 | 2 1 | 50 | | -0.135418 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.559830 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.559830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9369
Printed all single excitations greater than 0.102197
Printed all double excitations greater than 0.171918
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= 0.548261
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.449889 12.242096
2 0.548911 14.936639
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= 0.548911
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.449886 12.242008
2 0.548907 14.936511
Converged root to diff. 0.000005 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -123.787876429390082
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 58.2917 %
Double Excitation Contribution : 41.7083 %
||T1||/||T2|| : 1.1822
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 | | 0.752512 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.359884 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.314135 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.314135 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.231604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.152698
Printed all double excitations greater than 0.129164
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9365 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 41.0562 %
Double Excitation Contribution : 58.9438 %
||T1||/||T2|| : 0.8346
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 | | 0.602936 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.448261 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.368555 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.368555 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | 0.192641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9345
Printed all single excitations greater than 0.128150
Printed all double excitations greater than 0.153550
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.449886
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.450368 12.255147
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.450368
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.450366 12.255087
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -123.886416968025245
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 58.7604 %
Double Excitation Contribution : 41.2396 %
||T1||/||T2|| : 1.1937
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 | | 0.755670 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.357235 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.312312 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.312312 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.230707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.153311
Printed all double excitations greater than 0.128436
*******************************************************************************
--------------------------
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= 0.632802
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4712988135 12.8246930929
2 0.4883365972 13.2883147713
3 0.6271955304 17.0668585528
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.865484320306535
@@ 4 2 -123.848446536605010
@@ 4 3 -123.709587603432624
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7334 %
Double Excitation Contribution (+/-): 0.0977 % / 1.1689 %
||T1||/||T2|| : 8.8289
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 | | 0.985890 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.025200 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.025200 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.045313 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | 0.035289 |
| 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | -0.032192 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.029584 |
| 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | 0.027106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.198729
Printed all double excitations greater than 0.022509
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.3437 %
Double Excitation Contribution (+/-): 0.5584 % / 89.0979 %
||T1||/||T2|| : 0.3397
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 | | 0.184115 |
| 2 3 | 2 1 | 81 | | -0.126359 |
| 3 2 | 1 1 | 49 | | -0.184115 |
| 3 2 | 2 1 | 50 | | 0.126359 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.540448 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.468865 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.468865 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | 0.327365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.064323
Printed all double excitations greater than 0.189374
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0560 %
Double Excitation Contribution (+/-): 0.5119 % / 8.4322 %
||T1||/||T2|| : 3.1907
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 | | 0.554439 |
| 2 3 | 2 1 | 81 | | -0.342948 |
| 3 2 | 1 1 | 49 | | 0.554439 |
| 3 2 | 2 1 | 50 | | -0.342948 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.172873 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.172873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.190847
Printed all double excitations greater than 0.059813
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= 0.627196
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.471302 12.824787
2 0.488404 13.290162
3 0.627209 17.067227
Converged root to diff. -0.000014 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -123.709574079490665
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8248 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7334 %
Double Excitation Contribution (+/-): 0.0977 % / 1.1689 %
||T1||/||T2|| : 8.8290
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 | | 0.985889 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.025198 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.025198 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.045313 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | 0.035289 |
| 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | -0.032192 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.029584 |
| 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | 0.027106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.198729
Printed all double excitations greater than 0.022509
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.3465 %
Double Excitation Contribution (+/-): 0.5581 % / 89.0954 %
||T1||/||T2|| : 0.3397
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 | | 0.184139 |
| 2 3 | 2 1 | 81 | | -0.126376 |
| 3 2 | 1 1 | 49 | | -0.184139 |
| 3 2 | 2 1 | 50 | | 0.126376 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.540411 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.468874 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.468874 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | 0.327375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.064332
Printed all double excitations greater than 0.189371
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0590 %
Double Excitation Contribution (+/-): 0.5116 % / 8.4294 %
||T1||/||T2|| : 3.1913
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 | | 0.554458 |
| 2 3 | 2 1 | 81 | | -0.342938 |
| 3 2 | 1 1 | 49 | | 0.554458 |
| 3 2 | 2 1 | 50 | | -0.342938 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.172847 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.172847 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.190850
Printed all double excitations greater than 0.059803
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= 0.488404
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.471473 12.829430
2 0.489993 13.333391
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= 0.489993
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.471472 12.829406
2 0.489977 13.332965
Converged root to diff. 0.000016 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -123.846805665573470
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7418 %
Double Excitation Contribution (+/-): 0.0968 % / 1.1614 %
||T1||/||T2|| : 8.8588
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 | | 0.985928 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.025095 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.025095 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.045108 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | 0.035218 |
| 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | -0.032137 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.029501 |
| 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | 0.027100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.198738
Printed all double excitations greater than 0.022434
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.4933 %
Double Excitation Contribution (+/-): 0.5512 % / 88.9555 %
||T1||/||T2|| : 0.3424
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 | | 0.185363 |
| 2 3 | 2 1 | 81 | | -0.127413 |
| 3 2 | 1 1 | 49 | | -0.185363 |
| 3 2 | 2 1 | 50 | | 0.127413 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.539050 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.468848 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.468848 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | 0.327827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.064787
Printed all double excitations greater than 0.189216
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.471472
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.471482 12.829684
Converged root to diff. -0.000010 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -123.865300890895000
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7418 %
Double Excitation Contribution (+/-): 0.0968 % / 1.1614 %
||T1||/||T2|| : 8.8588
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 | | 0.985928 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.025095 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.025095 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.045108 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | 0.035218 |
| 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | -0.032137 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.029501 |
| 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | 0.027100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.198738
Printed all double excitations greater than 0.022434
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -123.9761625194
Total MP2 energy: -124.3166151101
Total CC2 energy: -124.3192094611
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2949751 | 8.02668 | 64739.555 | 97.26 |
| ^1A1 | 2 | 0.3460717 | 9.41709 | 75953.966 | 97.58 |
| ^1A1 | 3 | 0.4962134 | 13.50265 | 108906.243 | 97.19 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2671772 | 7.27026 | 58638.608 | 99.47 |
| ^3A1 | 2 | 0.3123442 | 8.49932 | 68551.626 | 99.56 |
| ^3A1 | 3 | 0.4598378 | 12.51282 | 100922.739 | 99.36 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2667923 | 7.25979 | 58554.146 | 96.83 |
| ^1B1 | 2 | 0.3882747 | 10.56549 | 85216.454 | 97.30 |
| ^1B1 | 3 | 0.5597864 | 15.23256 | 122858.902 | 96.31 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1768257 | 4.81167 | 38808.752 | 99.69 |
| ^3B1 | 2 | 0.3523590 | 9.58818 | 77333.852 | 99.40 |
| ^3B1 | 3 | 0.5548191 | 15.09739 | 121768.710 | 99.41 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2667923 | 7.25979 | 58554.146 | 96.83 |
| ^1B2 | 2 | 0.3882747 | 10.56549 | 85216.454 | 97.30 |
| ^1B2 | 3 | 0.5597864 | 15.23256 | 122858.902 | 96.31 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1768257 | 4.81167 | 38808.752 | 99.69 |
| ^3B2 | 2 | 0.3523590 | 9.58818 | 77333.852 | 99.40 |
| ^3B2 | 3 | 0.5548191 | 15.09739 | 121768.710 | 99.41 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4863084 | 13.23313 | 106732.361 | 95.90 |
| ^1A2 | 2 | 0.6499617 | 17.68636 | 142650.107 | 95.65 |
| ^1A2 | 3 | 0.6513571 | 17.72433 | 142956.366 | 95.09 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4740549 | 12.89969 | 104043.020 | 99.52 |
| ^3A2 | 2 | 0.6347766 | 17.27315 | 139317.369 | 98.63 |
| ^3A2 | 3 | 0.6489943 | 17.66003 | 142437.779 | 98.39 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.0242343418
2 ^1A1 -123.9731377259
3 ^1A1 -123.8229961020
1 ^3A1 -124.0520323024
2 ^3A1 -124.0068652677
3 ^3A1 -123.8593716231
1 ^1B1 -124.0524171403
2 ^1B1 -123.9309347229
3 ^1B1 -123.7594231097
1 ^3B1 -124.1423837742
2 ^3B1 -123.9668505023
3 ^3B1 -123.7643903884
1 ^1B2 -124.0524171403
2 ^1B2 -123.9309347229
3 ^1B2 -123.7594231097
1 ^3B2 -124.1423837742
2 ^3B2 -123.9668505023
3 ^3B2 -123.7643903884
1 ^1A2 -123.8329010372
2 ^1A2 -123.6692477456
3 ^1A2 -123.6678523268
1 ^3A2 -123.8451545789
2 ^3A2 -123.6844328171
3 ^3A2 -123.6702151824
Total SCF energy: -123.9761625194
Total RSTAR energy: -124.3192094611
Total CCSD energy: -124.3259772913
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2950666 | 8.02917 | 64759.631 | 95.56 |
| ^1A1 | 2 | 0.3439585 | 9.35959 | 75490.159 | 95.32 |
| ^1A1 | 3 | 0.4942809 | 13.45007 | 108482.108 | 93.87 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2694671 | 7.33257 | 59141.201 | 99.15 |
| ^3A1 | 2 | 0.3144932 | 8.55780 | 69023.288 | 99.22 |
| ^3A1 | 3 | 0.4607777 | 12.53840 | 101129.011 | 98.95 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2654080 | 7.22212 | 58250.317 | 94.66 |
| ^1B1 | 2 | 0.3880251 | 10.55870 | 85161.675 | 95.07 |
| ^1B1 | 3 | 0.5513637 | 15.00337 | 121010.352 | 87.64 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1797330 | 4.89079 | 39446.844 | 99.46 |
| ^3B1 | 2 | 0.3526366 | 9.59573 | 77394.791 | 98.93 |
| ^3B1 | 3 | 0.5532460 | 15.05459 | 121423.459 | 98.64 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2654080 | 7.22212 | 58250.317 | 94.66 |
| ^1B2 | 2 | 0.3880251 | 10.55870 | 85161.675 | 95.07 |
| ^1B2 | 3 | 0.5513637 | 15.00337 | 121010.352 | 87.64 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1797330 | 4.89079 | 39446.844 | 99.46 |
| ^3B2 | 2 | 0.3526366 | 9.59573 | 77394.791 | 98.93 |
| ^3B2 | 3 | 0.5532460 | 15.05459 | 121423.459 | 98.64 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4627814 | 12.59292 | 101568.777 | 72.95 |
| ^1A2 | 2 | 0.5744054 | 15.63037 | 126067.412 | 32.28 |
| ^1A2 | 3 | 0.6482241 | 17.63907 | 142268.740 | 83.38 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4729416 | 12.86940 | 103798.682 | 98.92 |
| ^3A2 | 2 | 0.5276000 | 14.35673 | 115794.806 | 17.22 |
| ^3A2 | 3 | 0.6328022 | 17.21942 | 138884.030 | 97.21 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.0309106978
2 ^1A1 -123.9820188140
3 ^1A1 -123.8316964348
1 ^3A1 -124.0565101480
2 ^3A1 -124.0114840494
3 ^3A1 -123.8651996096
1 ^1B1 -124.0605693155
2 ^1B1 -123.9379521477
3 ^1B1 -123.7746135537
1 ^3B1 -124.1462442442
2 ^3B1 -123.9733406734
3 ^3B1 -123.7727312997
1 ^1B2 -124.0605693155
2 ^1B2 -123.9379521477
3 ^1B2 -123.7746135537
1 ^3B2 -124.1462442442
2 ^3B2 -123.9733406734
3 ^3B2 -123.7727312997
1 ^1A2 -123.8631958897
2 ^1A2 -123.7515718917
3 ^1A2 -123.6777532107
1 ^3A2 -123.8530356917
2 ^3A2 -123.7983773294
3 ^3A2 -123.6931750840
Total SCF energy: -123.9761625194
Total RSTAR energy: -124.3259772913
Total CC3 energy: -124.3367831338
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2920332 | 7.94663 | 64093.868 | 94.84 |
| ^1A1 | 2 | 0.3423472 | 9.31574 | 75136.518 | 94.82 |
| ^1A1 | 3 | 0.4899455 | 13.33209 | 107530.597 | 90.00 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2670823 | 7.26768 | 58617.779 | 99.00 |
| ^3A1 | 2 | 0.3138077 | 8.53914 | 68872.825 | 99.12 |
| ^3A1 | 3 | 0.4584663 | 12.47550 | 100621.719 | 98.76 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2636696 | 7.17481 | 57868.780 | 94.01 |
| ^1B1 | 2 | 0.3863330 | 10.51266 | 84790.287 | 94.32 |
| ^1B1 | 3 | 0.5453508 | 14.83975 | 119690.671 | 80.56 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1798901 | 4.89506 | 39481.309 | 99.38 |
| ^3B1 | 2 | 0.3511527 | 9.55535 | 77069.117 | 98.77 |
| ^3B1 | 3 | 0.5508871 | 14.99040 | 120905.741 | 98.04 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2636696 | 7.17481 | 57868.780 | 94.01 |
| ^1B2 | 2 | 0.3863330 | 10.51266 | 84790.287 | 94.32 |
| ^1B2 | 3 | 0.5453508 | 14.83975 | 119690.671 | 80.56 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1798901 | 4.89506 | 39481.309 | 99.38 |
| ^3B2 | 2 | 0.3511527 | 9.55535 | 77069.117 | 98.77 |
| ^3B2 | 3 | 0.5508871 | 14.99040 | 120905.741 | 98.04 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4503662 | 12.25509 | 98843.947 | 58.76 |
| ^1A2 | 2 | 0.5489067 | 14.93651 | 120471.096 | 41.06 |
| ^1A2 | 3 | 0.6335157 | 17.23884 | 139040.633 | 26.11 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4714822 | 12.82968 | 103478.391 | 98.74 |
| ^3A2 | 2 | 0.4899775 | 13.33297 | 107537.623 | 10.49 |
| ^3A2 | 3 | 0.6272091 | 17.06723 | 137656.475 | 91.06 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.0447499800
2 ^1A1 -123.9944359643
3 ^1A1 -123.8468376774
1 ^3A1 -124.0697008789
2 ^3A1 -124.0229754494
3 ^3A1 -123.8783168428
1 ^1B1 -124.0731135702
2 ^1B1 -123.9504501575
3 ^1B1 -123.7914323031
1 ^3B1 -124.1568930532
2 ^3B1 -123.9856303979
3 ^3B1 -123.7858960385
1 ^1B2 -124.0731135702
2 ^1B2 -123.9504501575
3 ^1B2 -123.7914323031
1 ^3B2 -124.1568930532
2 ^3B2 -123.9856303979
3 ^3B2 -123.7858960385
1 ^1A2 -123.8864169680
2 ^1A2 -123.7878764294
3 ^1A2 -123.7032673882
1 ^3A2 -123.8653008909
2 ^3A2 -123.8468056656
3 ^3A2 -123.7095740795
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 32177.201 8088.617
Date and time (Linux) : Wed Jan 22 13:58:16 2020
Host name : nazare053.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 8 hours 56 minutes 24 seconds
Total wall time used in DALTON: 2 hours 14 minutes 51 seconds
Date and time (Linux) : Wed Jan 22 13:58:16 2020
Host name : nazare053.cluster
Reference in New Issue Copy Permalink