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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Jan 22 09:43:25 2020
Host name : nazare086.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/BF/QZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=5.0 Atoms=1
B 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 2.700
*******************************************************************
*********** 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 0.99058294 Isotope 1
5 : 0.00000000 0.00000000 -1.70941706 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 -1.7094170638
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.9905829362
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 B z 3
2 F z 6
Symmetry B1 ( 2)
3 B x 1
4 F x 4
Symmetry B2 ( 3)
5 B y 2
6 F y 5
Interatomic separations (in Angstrom):
--------------------------------------
B F
------ ------
B : 0.000000
F : 1.428778 0.000000
Max interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr)
between atoms 2 and 1, "F " and "B ".
Min YX interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F B 1.428778
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 14.228987 0.000000 1.000000 0.000000
IC 14.228987 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 35517.57 MHz ( 1.184739 cm-1)
@ Nuclear repulsion energy : 16.666666666667 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 0.36816111 0.93577213 3.12139985
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 4.95 seconds
Total CPU time used in HERMIT: 5.19 seconds
Total wall time used in HERMIT: 2.60 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
-26.383992 -7.699447 -1.693588 -0.800667 -0.409118
-0.198288
Huckel EWMO eigenvalues for symmetry : 2
-0.757554 -0.282346
Huckel EWMO eigenvalues for symmetry : 3
-0.757554 -0.282346
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 09:43:27 2020
Host name : nazare086.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 140 | 60 32 32 16
@ Number of basis functions 140 | 60 32 32 16
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.92 seconds
WALL time used in FORMSUP is 0.73 seconds
@ 1 -124.005531403 1.72D+00 -1.24D+02 5 1 1 0
Virial theorem: -V/T = 1.993692
@ MULPOP B 0.51; F -0.51;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -124.128199839 4.67D-01 -1.23D-01 5 1 1 0
Virial theorem: -V/T = 2.007077
@ MULPOP B 0.30; F -0.30;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -124.139659904 2.06D-01 -1.15D-02 5 1 1 0
Virial theorem: -V/T = 2.000077
@ MULPOP B 0.33; F -0.33;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -124.142141370 5.69D-02 -2.48D-03 5 1 1 0
Virial theorem: -V/T = 2.002796
@ MULPOP B 0.31; F -0.31;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -124.142572332 1.85D-02 -4.31D-04 5 1 1 0
Virial theorem: -V/T = 2.002431
@ MULPOP B 0.32; F -0.32;
5 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 6 -124.142636081 3.90D-03 -6.37D-05 5 1 1 0
Virial theorem: -V/T = 2.002443
@ MULPOP B 0.32; F -0.32;
-----------------------------------------------------------------------------
@ 7 -124.142638374 4.64D-04 -2.29D-06 5 1 1 0
Virial theorem: -V/T = 2.002457
@ MULPOP B 0.32; F -0.32;
-----------------------------------------------------------------------------
@ 8 -124.142638417 6.45D-05 -4.22D-08 5 1 1 0
Virial theorem: -V/T = 2.002456
@ MULPOP B 0.32; F -0.32;
-----------------------------------------------------------------------------
@ 9 -124.142638417 6.24D-06 -6.63D-10 5 1 1 0
Virial theorem: -V/T = 2.002456
@ MULPOP B 0.32; F -0.32;
-----------------------------------------------------------------------------
@ 10 -124.142638417 1.13D-06 -5.51D-12 5 1 1 0
Virial theorem: -V/T = 2.002456
@ MULPOP B 0.32; F -0.32;
-----------------------------------------------------------------------------
@ 11 -124.142638417 3.02D-07 -1.14D-13 5 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -124.142638417365 3.02D-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 -26.33455146 -7.74790351 -1.61837382 -0.78402740 -0.42680354
0.11940351 0.14239744 0.35417165 0.36824242 0.44134295
0.49310695 0.63229713 0.76193050 1.06764286 1.08739195
1.14542950 1.17487879 1.28139351 1.51325457 1.83770850
1.84820136 2.18317929 2.30744942 2.39812530 2.59829434
2 B1 -0.68610927 0.05962826 0.21202671 0.43773446 0.65208071
0.73024008 1.12239409 1.20485526 1.41359722 1.52127322
2.16991258 2.43180559 2.50583617 3.35087995 3.84354333
3.91500404 4.04136858 4.15486125 4.60857346 4.99399304
5.31719533
3 B2 -0.68610927 0.05962826 0.21202671 0.43773446 0.65208071
0.73024008 1.12239409 1.20485526 1.41359722 1.52127322
2.16991258 2.43180559 2.50583617 3.35087995 3.84354333
3.91500404 4.04136858 4.15486125 4.60857346 4.99399304
5.31719533
4 A2 0.36824242 1.06764286 1.17487879 1.83770850 2.39812530
3.37322009 3.47268042 3.92648935 4.99060488 5.13312518
5.52186836 11.93836862 12.07280055 14.97061384 15.46638341
31.43471464
E(LUMO) : 0.05962826 au (symmetry 3)
- E(HOMO) : -0.42680354 au (symmetry 1)
------------------------------------------
gap : 0.48643180 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 1.618 1.079
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -124.142638417365
@ Nuclear repulsion: 16.666666666667
@ Electronic energy: -140.809305084031
@ Final gradient norm: 0.000000302454
Date and time (Linux) : Wed Jan 22 09:43:28 2020
Host name : nazare086.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 0.0001 0.9995 -0.0087 0.0055 -0.0023 -0.1296 -0.0873
2 B :s 0.0003 -0.0029 0.1496 -0.4736 -0.8153 -0.7795 -0.6789
3 B :s -0.0001 -0.0081 0.0052 -0.0704 0.0612 -3.9998 -2.6364
4 B :s -0.0001 0.0132 -0.0536 0.1865 -0.1226 4.0525 3.5289
5 B :s -0.0000 0.0008 -0.0307 0.1447 -0.1506 7.6090 3.8300
6 B :pz 0.0002 0.0322 0.1470 -0.2988 0.5186 0.2618 -0.0832
7 B :pz -0.0002 -0.0185 -0.0030 -0.0207 -0.0135 0.2415 -0.6571
8 B :pz 0.0003 -0.0195 -0.0698 0.1836 -0.0454 -1.5815 3.1638
9 B :pz -0.0000 -0.0081 -0.0333 0.0841 -0.0834 0.6437 -1.6017
10 B :dxx -0.0000 0.0007 -0.0023 0.0049 -0.0046 0.1659 0.1133
11 B :dyy -0.0000 0.0007 -0.0023 0.0049 -0.0046 0.1659 0.1133
12 B :dzz -0.0000 0.0007 0.0060 -0.0038 0.0018 0.1807 0.1111
13 B :dxx 0.0000 -0.0028 -0.0029 -0.0093 0.0136 -1.3185 -0.9150
14 B :dyy 0.0000 -0.0028 -0.0029 -0.0093 0.0136 -1.3185 -0.9150
15 B :dzz -0.0002 -0.0043 0.0064 -0.0468 0.0391 -1.4551 -0.8658
16 B :dxx -0.0000 -0.0005 -0.0028 -0.0081 0.0127 -1.4134 -0.8275
17 B :dyy -0.0000 -0.0005 -0.0028 -0.0081 0.0127 -1.4134 -0.8275
18 B :dzz 0.0000 -0.0008 0.0009 -0.0011 0.0244 -1.6096 -0.7660
19 B :fxxz -0.0000 0.0008 -0.0006 0.0005 -0.0005 0.0041 -0.0155
20 B :fyyz -0.0000 0.0008 -0.0006 0.0005 -0.0005 0.0041 -0.0155
21 B :fzzz -0.0000 0.0006 0.0023 -0.0028 0.0006 0.0020 -0.0166
22 B :fxxz -0.0000 0.0006 0.0010 -0.0079 -0.0022 0.1304 -0.3085
23 B :fyyz -0.0000 0.0006 0.0010 -0.0079 -0.0022 0.1304 -0.3085
24 B :fzzz -0.0001 0.0003 0.0036 -0.0116 -0.0012 0.0904 -0.3018
25 B :g500 -0.0000 0.0001 -0.0001 0.0005 -0.0008 0.0535 0.0383
26 B :g500 -0.0000 0.0002 -0.0001 0.0010 -0.0016 0.1071 0.0765
27 B :g500 0.0000 0.0003 -0.0002 0.0026 -0.0021 0.1164 0.0733
28 B :g500 -0.0000 0.0001 -0.0001 0.0005 -0.0008 0.0535 0.0383
29 B :g500 0.0000 0.0003 -0.0002 0.0026 -0.0021 0.1164 0.0733
30 B :g500 0.0000 0.0001 0.0006 0.0013 -0.0011 0.0592 0.0349
31 F :s 1.0017 -0.0000 -0.0084 0.0001 0.0002 -0.0021 0.0074
32 F :s 0.0068 0.0012 0.9249 0.1998 0.0754 -0.1303 0.1514
33 F :s 0.0000 -0.0007 0.0058 0.0152 -0.0034 -0.0078 -0.0570
34 F :s -0.0023 0.0013 -0.0058 0.0013 0.0092 -0.1110 0.0516
35 F :s -0.0030 0.0037 -0.0234 0.0351 0.0300 0.6511 0.1969
36 F :pz -0.0047 -0.0015 -0.0679 0.8294 -0.2785 -0.0321 -0.0982
37 F :pz 0.0026 0.0018 -0.0014 0.0056 -0.0011 -0.0357 0.0693
38 F :pz 0.0019 -0.0063 -0.0026 -0.0507 0.0066 0.1919 -0.2817
39 F :pz 0.0011 -0.0007 0.0086 -0.0108 -0.0224 -0.4348 0.1805
46 F :dxx 0.0002 -0.0004 0.0039 0.0100 -0.0029 -0.0296 -0.0367
47 F :dyy 0.0002 -0.0004 0.0039 0.0100 -0.0029 -0.0296 -0.0367
48 F :dzz 0.0003 0.0010 0.0090 -0.0031 0.0006 0.0041 -0.0300
52 F :fxxz -0.0000 0.0007 0.0000 0.0044 -0.0007 -0.0227 0.0270
53 F :fyyz -0.0000 0.0007 0.0000 0.0044 -0.0007 -0.0227 0.0270
54 F :fzzz -0.0001 0.0004 -0.0012 0.0070 -0.0019 -0.0249 0.0271
Orbital 8 9 10 11 12 13 14
1 B :s 0.1107 -0.0000 -0.0856 0.3063 -0.0410 -0.0203 -0.0000
2 B :s 0.5509 0.0000 -0.0337 0.7675 -0.1279 -0.3486 -0.0000
3 B :s 3.7212 -0.0000 -3.4000 10.2994 -1.2141 -0.5897 -0.0000
4 B :s -6.4346 0.0000 9.9295 -15.0196 0.9000 3.5625 0.0000
5 B :s -3.7391 -0.0000 -0.0268 -10.0196 1.9556 -1.7382 -0.0000
6 B :pz 0.3506 -0.0000 0.5093 0.0947 -0.9336 -1.1392 -0.0000
7 B :pz -0.8415 0.0000 -0.9818 -0.1581 -2.5197 -1.2380 0.0000
8 B :pz 2.9173 0.0000 7.8144 1.7722 9.8493 7.1284 0.0000
9 B :pz -1.2174 0.0000 -1.1524 0.2001 -0.3769 -1.0544 0.0000
10 B :dxx -0.1320 -0.1312 0.1485 -0.4432 0.0005 0.1044 -0.3432
11 B :dyy -0.1320 0.1312 0.1485 -0.4432 0.0005 0.1044 0.3432
12 B :dzz -0.1802 -0.0000 0.0713 -0.4200 0.2109 -0.1894 -0.0000
13 B :dxx 1.1637 0.7519 -1.1947 3.4967 -0.0654 -0.7396 2.3894
14 B :dyy 1.1637 -0.7519 -1.1947 3.4967 -0.0654 -0.7396 -2.3894
15 B :dzz 1.2225 0.0000 -0.5931 3.4769 -1.5178 1.2329 -0.0000
16 B :dxx 1.2576 -0.6628 -0.6549 2.7581 -0.6199 0.4322 -0.5716
17 B :dyy 1.2576 0.6628 -0.6549 2.7581 -0.6199 0.4322 0.5716
18 B :dzz 0.2275 0.0000 1.0074 3.7186 0.3108 -0.0418 0.0000
19 B :fxxz -0.0234 0.0008 -0.0045 0.0043 -0.0488 -0.0226 -0.0110
20 B :fyyz -0.0234 -0.0008 -0.0045 0.0043 -0.0488 -0.0226 0.0110
21 B :fzzz -0.0311 0.0000 -0.0028 0.0074 -0.0641 -0.0103 0.0000
22 B :fxxz -0.3255 -0.0091 -0.5386 -0.1011 -1.0787 -0.6139 0.1147
23 B :fyyz -0.3255 0.0091 -0.5386 -0.1011 -1.0787 -0.6139 -0.1147
24 B :fzzz -0.4728 0.0000 -0.2674 0.0118 -1.1782 -0.4599 0.0000
25 B :g500 -0.0419 -0.0630 0.0495 -0.1461 -0.0093 0.0489 -0.1813
26 B :g500 -0.0838 0.0000 0.0990 -0.2922 -0.0186 0.0978 0.0000
27 B :g500 -0.0978 -0.0629 0.0616 -0.2843 0.0900 -0.0502 -0.1806
28 B :g500 -0.0419 0.0630 0.0495 -0.1461 -0.0093 0.0489 0.1813
29 B :g500 -0.0978 0.0629 0.0616 -0.2843 0.0900 -0.0502 0.1806
30 B :g500 -0.0681 -0.0000 0.0356 -0.1287 0.0866 -0.0852 -0.0000
31 F :s 0.0144 -0.0000 -0.0231 -0.0220 -0.0207 0.0307 -0.0000
32 F :s -0.0256 -0.0000 -0.3978 -0.1422 -0.0475 0.1048 -0.0000
33 F :s -0.1685 0.0000 0.2975 0.2712 0.2567 -0.2915 0.0000
34 F :s -0.1585 -0.0000 0.7497 0.4132 0.3534 0.1959 -0.0000
35 F :s 2.4851 -0.0000 -7.6225 -4.0594 -1.6998 -0.9556 -0.0000
36 F :pz 0.3093 0.0000 0.2091 -0.0963 0.0125 -0.5051 0.0000
37 F :pz 0.1691 -0.0000 -0.0024 -0.0715 -0.0084 0.3430 -0.0000
38 F :pz -0.6460 0.0000 -0.1088 0.2484 0.2910 -1.6844 0.0000
39 F :pz -0.4881 -0.0000 2.8559 0.6619 -1.3665 2.4104 0.0000
40 F :dxx -0.0054 -0.0007 0.0060 0.0081 0.0098 -0.0108 0.0018
41 F :dyy -0.0054 0.0007 0.0060 0.0081 0.0098 -0.0108 -0.0018
42 F :dzz -0.0061 -0.0000 0.0091 0.0069 0.0024 -0.0102 0.0000
43 F :dxx -0.0128 -0.0017 0.0228 0.0212 0.0192 -0.0169 0.0045
44 F :dyy -0.0128 0.0017 0.0228 0.0212 0.0192 -0.0169 -0.0045
45 F :dzz -0.0102 -0.0000 0.0232 0.0201 0.0181 -0.0259 -0.0000
46 F :dxx -0.1594 -0.0054 0.3915 0.2936 0.2153 -0.1215 0.0440
47 F :dyy -0.1594 0.0054 0.3915 0.2936 0.2153 -0.1215 -0.0440
48 F :dzz -0.0625 -0.0000 0.1846 0.1781 0.3148 -0.2902 0.0000
49 F :fxxz -0.0003 -0.0001 0.0062 0.0015 -0.0064 0.0104 -0.0011
50 F :fyyz -0.0003 0.0001 0.0062 0.0015 -0.0064 0.0104 0.0011
52 F :fxxz 0.0594 0.0013 0.0279 -0.0182 -0.0463 0.1802 0.0019
53 F :fyyz 0.0594 -0.0013 0.0279 -0.0182 -0.0463 0.1802 -0.0019
54 F :fzzz 0.0522 -0.0000 0.0432 -0.0103 -0.0459 0.1862 -0.0000
Orbital 15
1 B :s -0.4347
2 B :s -2.4865
3 B :s -14.1521
4 B :s 31.5589
5 B :s 4.4814
6 B :pz -0.2376
7 B :pz -0.5422
8 B :pz 7.5999
9 B :pz 0.0252
10 B :dxx 0.6188
11 B :dyy 0.6188
12 B :dzz 0.4154
13 B :dxx -4.9701
14 B :dyy -4.9701
15 B :dzz -3.6104
16 B :dxx -2.0692
17 B :dyy -2.0692
18 B :dzz -0.2439
21 B :fzzz 0.0159
22 B :fxxz -0.2723
23 B :fyyz -0.2723
24 B :fzzz 0.0606
25 B :g500 0.2077
26 B :g500 0.4154
27 B :g500 0.3256
28 B :g500 0.2077
29 B :g500 0.3256
30 B :g500 0.1446
31 F :s -0.1091
32 F :s -0.0885
33 F :s 1.4658
34 F :s 2.3088
35 F :s -17.7282
37 F :pz -0.2359
38 F :pz 0.9669
39 F :pz 3.9665
40 F :dxx 0.0422
41 F :dyy 0.0422
42 F :dzz 0.0444
43 F :dxx 0.1113
44 F :dyy 0.1113
45 F :dzz 0.0994
46 F :dxx 1.4803
47 F :dyy 1.4803
48 F :dzz 1.2160
52 F :fxxz -0.0872
53 F :fyyz -0.0872
54 F :fzzz -0.0716
55 F :g500 0.0141
56 F :g500 0.0281
57 F :g500 0.0311
58 F :g500 0.0141
59 F :g500 0.0311
60 F :g500 0.0175
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :px -0.1733 -0.6420 -0.6062 -0.1393 1.3536 0.2086 0.0605
2 B :px -0.0026 -0.2005 0.9367 0.1138 2.4826 0.5571 -0.0046
3 B :px 0.0623 1.0395 -4.5539 -0.5348 -10.9584 -2.6922 0.0177
4 B :px 0.0243 -0.7687 1.8586 0.0126 1.1605 -0.2355 0.1239
5 B :dxz -0.0080 0.0134 0.0159 -0.3030 -0.0283 0.0865 0.6875
6 B :dxz -0.0244 -0.0666 -0.1110 1.7768 0.2415 -0.6191 -4.8401
7 B :dxz -0.0155 0.0296 0.0794 -1.6380 -0.0750 -0.9081 1.4000
8 B :fxxx -0.0001 -0.0072 0.0229 0.0008 0.0561 0.0064 0.0030
9 B :fxyy -0.0001 -0.0072 0.0229 0.0008 0.0561 0.0064 0.0030
10 B :fxzz -0.0042 -0.0051 0.0237 0.0044 0.0541 0.0222 -0.0007
11 B :fxxx -0.0027 -0.1079 0.4415 0.0474 1.1466 0.2497 0.0183
12 B :fxyy -0.0027 -0.1079 0.4415 0.0474 1.1466 0.2497 0.0183
13 B :fxzz -0.0111 -0.1051 0.4495 0.0283 1.1773 0.1208 0.0150
14 B :g500 0.0004 0.0059 0.0085 -0.1471 -0.0179 0.0492 0.3624
15 B :g500 0.0004 0.0059 0.0085 -0.1471 -0.0179 0.0492 0.3624
16 B :g500 -0.0011 0.0059 0.0094 -0.1474 -0.0141 0.0433 0.3682
17 F :px -0.9351 0.2516 0.0917 0.2675 0.0397 -0.3683 0.3427
18 F :px 0.0091 0.0279 -0.0040 -0.0018 -0.0416 0.8092 -0.2826
19 F :px -0.0094 -0.1352 0.0247 0.0423 0.2166 -3.7187 1.2671
20 F :px -0.0120 0.1447 0.0353 0.4130 -0.0695 2.8019 -0.9384
23 F :dxz 0.0157 0.0008 0.0215 0.0069 0.0151 -0.0606 0.0631
24 F :fxxx -0.0005 0.0009 -0.0002 -0.0009 -0.0017 0.0170 -0.0034
25 F :fxyy -0.0005 0.0009 -0.0002 -0.0009 -0.0017 0.0170 -0.0034
26 F :fxzz -0.0007 0.0008 -0.0002 -0.0012 -0.0010 0.0156 -0.0034
27 F :fxxx 0.0006 0.0149 -0.0025 -0.0077 -0.0246 0.3804 -0.1159
28 F :fxyy 0.0006 0.0149 -0.0025 -0.0077 -0.0246 0.3804 -0.1159
29 F :fxzz -0.0023 0.0145 -0.0043 -0.0021 -0.0223 0.3856 -0.1286
Orbital 8 9 10 11
1 B :px 0.0000 0.0429 1.1259 0.1811
2 B :px -0.0000 0.2717 -2.1049 0.0800
3 B :px 0.0000 -1.4278 10.0152 0.0038
4 B :px 0.0000 -0.0088 -1.2422 0.1773
5 B :dxz -0.0000 0.0013 0.0521 -0.7657
6 B :dxz -0.0000 0.0227 -0.2431 3.7897
7 B :dxz 0.0000 -0.7191 0.0883 0.2052
8 B :fxxx 0.0262 -0.0141 -0.0728 0.0123
9 B :fxyy -0.0785 -0.0141 -0.0728 0.0123
10 B :fxzz 0.0000 0.0763 -0.0756 -0.0438
11 B :fxxx -0.2175 0.3371 -1.4706 -0.0130
12 B :fxyy 0.6524 0.3371 -1.4706 -0.0130
13 B :fxzz -0.0000 -0.8547 -1.4986 0.5284
14 B :g500 -0.0016 0.0051 0.0205 -0.3517
15 B :g500 0.0048 0.0051 0.0205 -0.3517
16 B :g500 0.0000 -0.0442 0.0116 -0.3294
17 F :px 0.0000 0.1600 0.0771 -0.6118
18 F :px -0.0000 -0.3813 -0.1229 -1.3783
19 F :px 0.0000 1.6013 0.5180 5.9624
20 F :px -0.0000 0.7915 -0.2067 -1.8490
21 F :dxz 0.0000 0.0132 0.0038 -0.0005
22 F :dxz 0.0000 0.0006 -0.0013 0.1173
23 F :dxz -0.0000 -0.1890 -0.0428 1.1352
24 F :fxxx -0.0000 -0.0021 -0.0006 -0.0292
25 F :fxyy 0.0001 -0.0021 -0.0006 -0.0292
26 F :fxzz -0.0000 -0.0104 -0.0022 -0.0276
27 F :fxxx -0.0007 -0.1620 -0.0493 -0.6549
28 F :fxyy 0.0022 -0.1620 -0.0493 -0.6549
29 F :fxzz -0.0000 -0.1081 -0.0382 -0.6719
30 F :g500 -0.0001 0.0055 0.0019 -0.0208
31 F :g500 0.0002 0.0055 0.0019 -0.0208
32 F :g500 0.0000 0.0044 0.0016 -0.0211
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :py -0.1733 -0.6420 -0.6062 -0.1393 1.3536 0.2086 0.0605
2 B :py -0.0026 -0.2005 0.9367 0.1138 2.4826 0.5571 -0.0046
3 B :py 0.0623 1.0395 -4.5539 -0.5348 -10.9584 -2.6922 0.0177
4 B :py 0.0243 -0.7687 1.8586 0.0126 1.1605 -0.2355 0.1239
5 B :dyz -0.0080 0.0134 0.0159 -0.3030 -0.0283 0.0865 0.6875
6 B :dyz -0.0244 -0.0666 -0.1110 1.7768 0.2415 -0.6191 -4.8401
7 B :dyz -0.0155 0.0296 0.0794 -1.6380 -0.0750 -0.9081 1.4000
8 B :fxxy -0.0001 -0.0072 0.0229 0.0008 0.0561 0.0064 0.0030
9 B :fyyy -0.0001 -0.0072 0.0229 0.0008 0.0561 0.0064 0.0030
10 B :fyzz -0.0042 -0.0051 0.0237 0.0044 0.0541 0.0222 -0.0007
11 B :fxxy -0.0027 -0.1079 0.4415 0.0474 1.1466 0.2497 0.0183
12 B :fyyy -0.0027 -0.1079 0.4415 0.0474 1.1466 0.2497 0.0183
13 B :fyzz -0.0111 -0.1051 0.4495 0.0283 1.1773 0.1208 0.0150
14 B :g500 0.0004 0.0059 0.0085 -0.1471 -0.0179 0.0492 0.3624
15 B :g500 0.0004 0.0059 0.0085 -0.1471 -0.0179 0.0492 0.3624
16 B :g500 -0.0011 0.0059 0.0094 -0.1474 -0.0141 0.0433 0.3682
17 F :py -0.9351 0.2516 0.0917 0.2675 0.0397 -0.3683 0.3427
18 F :py 0.0091 0.0279 -0.0040 -0.0018 -0.0416 0.8092 -0.2826
19 F :py -0.0094 -0.1352 0.0247 0.0423 0.2166 -3.7187 1.2671
20 F :py -0.0120 0.1447 0.0353 0.4130 -0.0695 2.8019 -0.9384
23 F :dyz 0.0157 0.0008 0.0215 0.0069 0.0151 -0.0606 0.0631
24 F :fxxy -0.0005 0.0009 -0.0002 -0.0009 -0.0017 0.0170 -0.0034
25 F :fyyy -0.0005 0.0009 -0.0002 -0.0009 -0.0017 0.0170 -0.0034
26 F :fyzz -0.0007 0.0008 -0.0002 -0.0012 -0.0010 0.0156 -0.0034
27 F :fxxy 0.0006 0.0149 -0.0025 -0.0077 -0.0246 0.3804 -0.1159
28 F :fyyy 0.0006 0.0149 -0.0025 -0.0077 -0.0246 0.3804 -0.1159
29 F :fyzz -0.0023 0.0145 -0.0043 -0.0021 -0.0223 0.3856 -0.1286
Orbital 8 9 10 11
1 B :py -0.0000 0.0429 1.1259 0.1811
2 B :py 0.0000 0.2717 -2.1049 0.0800
3 B :py 0.0000 -1.4278 10.0152 0.0038
4 B :py 0.0000 -0.0088 -1.2422 0.1773
5 B :dyz -0.0000 0.0013 0.0521 -0.7657
6 B :dyz -0.0000 0.0227 -0.2431 3.7897
7 B :dyz 0.0000 -0.7191 0.0883 0.2052
8 B :fxxy -0.0785 -0.0141 -0.0728 0.0123
9 B :fyyy 0.0262 -0.0141 -0.0728 0.0123
10 B :fyzz -0.0000 0.0763 -0.0756 -0.0438
11 B :fxxy 0.6524 0.3371 -1.4706 -0.0130
12 B :fyyy -0.2175 0.3371 -1.4706 -0.0130
13 B :fyzz -0.0000 -0.8547 -1.4986 0.5284
14 B :g500 0.0048 0.0051 0.0205 -0.3517
15 B :g500 -0.0016 0.0051 0.0205 -0.3517
16 B :g500 0.0000 -0.0442 0.0116 -0.3294
17 F :py 0.0000 0.1600 0.0771 -0.6118
18 F :py 0.0000 -0.3813 -0.1229 -1.3783
19 F :py 0.0000 1.6013 0.5180 5.9624
20 F :py -0.0000 0.7915 -0.2067 -1.8490
21 F :dyz 0.0000 0.0132 0.0038 -0.0005
22 F :dyz -0.0000 0.0006 -0.0013 0.1173
23 F :dyz 0.0000 -0.1890 -0.0428 1.1352
24 F :fxxy 0.0001 -0.0021 -0.0006 -0.0292
25 F :fyyy -0.0000 -0.0021 -0.0006 -0.0292
26 F :fyzz -0.0000 -0.0104 -0.0022 -0.0276
27 F :fxxy 0.0022 -0.1620 -0.0493 -0.6549
28 F :fyyy -0.0007 -0.1620 -0.0493 -0.6549
29 F :fyzz -0.0000 -0.1081 -0.0382 -0.6719
30 F :g500 0.0002 0.0055 0.0019 -0.0208
31 F :g500 -0.0001 0.0055 0.0019 -0.0208
32 F :g500 0.0000 0.0044 0.0016 -0.0211
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :dxy 0.2624 -0.6865 0.1892 0.0559 1.6125 0.0000 0.0525
2 B :dxy -1.5037 4.7788 -1.3353 -0.4190 -7.0382 -0.0000 -0.2033
3 B :dxy 1.3256 -1.1432 0.2559 -0.0906 0.8524 0.0000 -0.0257
4 B :fxyz -0.0016 -0.0219 -0.1141 0.0608 0.0242 -0.0000 -0.2725
5 B :fxyz 0.0182 0.2294 0.9384 -0.6439 -0.0389 0.0000 0.0412
6 B :g500 0.1259 -0.3627 0.0997 0.0228 0.7308 -0.2887 0.1182
7 B :g500 0.1259 -0.3627 0.0997 0.0228 0.7308 0.2887 0.1182
8 B :g500 0.1258 -0.3613 0.1117 0.0537 0.7365 -0.0000 -0.5627
10 F :dxy 0.0033 0.0090 0.0157 0.1067 0.0047 0.0000 0.0309
11 F :dxy 0.0108 0.0880 0.1904 1.1316 0.0591 -0.0000 0.3481
12 F :fxyz 0.0001 -0.0022 -0.0051 0.0001 0.0016 -0.0000 -0.0230
13 F :fxyz -0.0026 0.0037 0.0212 0.0030 -0.0145 -0.0000 0.2657
14 F :g500 0.0004 -0.0014 -0.0026 -0.0239 -0.0009 -0.0006 -0.0105
15 F :g500 0.0004 -0.0014 -0.0026 -0.0239 -0.0009 0.0006 -0.0105
16 F :g500 0.0002 -0.0006 -0.0041 -0.0234 -0.0009 -0.0000 -0.0095
Orbital 8 9 10
1 B :dxy 0.0064 0.2611 -0.2301
2 B :dxy -0.0401 4.8298 -2.6715
3 B :dxy -0.0138 -0.4625 0.2139
4 B :fxyz 1.1369 0.1456 0.2390
5 B :fxyz -0.6266 0.0291 0.0274
6 B :g500 0.0378 -0.6277 0.3144
7 B :g500 0.0378 -0.6277 0.3144
8 B :g500 -0.2364 -0.4263 0.6195
9 F :dxy 0.0032 -0.0491 -0.0896
10 F :dxy 0.0336 -0.0167 -0.0260
11 F :dxy 0.1774 0.0390 0.1222
12 F :fxyz 0.0136 -0.0377 -0.0623
13 F :fxyz -0.1191 0.4864 0.7958
14 F :g500 0.0005 -0.0321 -0.0580
15 F :g500 0.0005 -0.0321 -0.0580
16 F :g500 0.0117 -0.0294 -0.0514
Total CPU time used in SIRIUS : 1.70 seconds
Total wall time used in SIRIUS : 1.12 seconds
Date and time (Linux) : Wed Jan 22 09:43:28 2020
Host name : nazare086.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 337
Number of t2 amplitudes : 118408
Total number of amplitudes in ccsd : 118745
Iter. 1: Coupled cluster MP2 energy : -124.5691939430256241
Iter. 1: Coupled cluster CC2 energy : -124.5688738523858490
Iter. 2: Coupled cluster CC2 energy : -124.5742587971176647
Iter. 3: Coupled cluster CC2 energy : -124.5765115365539373
Iter. 4: Coupled cluster CC2 energy : -124.5765391240465192
Iter. 5: Coupled cluster CC2 energy : -124.5765477770519141
Iter. 6: Coupled cluster CC2 energy : -124.5765764048258575
Iter. 7: Coupled cluster CC2 energy : -124.5765803417841369
Iter. 8: Coupled cluster CC2 energy : -124.5765790174141472
Iter. 9: Coupled cluster CC2 energy : -124.5765789186664989
Iter. 10: Coupled cluster CC2 energy : -124.5765789208845860
CC2 energy converged to within 0.10D-07 is -124.576578920885
Final 2-norm of the CC vector function: 2.31391103D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1426384174
Total MP2 energy: -124.5691939430
Total CC2 energy: -124.5765789209
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 118745
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.221
Start vector guessed from diagonal
... selected element no.222
Start vector guessed from diagonal
... selected element no.307
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3412195063 9.2850550864
2 0.3572790362 9.7220571238
3 0.3684512692 10.0260690502
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.235359414566091
@@ 1 2 -124.219299884700561
@@ 1 3 -124.208127651634655
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9147 %
Double Excitation Contribution : 4.0853 %
||T1||/||T2|| : 4.8454
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.693341 |
| 1 1 | 2 5 | 222 | | -0.508647 |
| 2 2 | 1 1 | 276 | | -0.268307 |
| 3 3 | 1 1 | 307 | | -0.268317 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | 0.053375 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | 0.055970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9431
Printed all single excitations greater than 0.195872
Printed all double excitations greater than 0.040424
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0099 %
Double Excitation Contribution : 6.9901 %
||T1||/||T2|| : 3.6477
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | -0.627733 |
| 2 2 | 2 1 | 277 | | -0.252221 |
| 3 3 | 1 1 | 307 | | 0.627723 |
| 3 3 | 2 1 | 308 | | 0.252203 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.077918 |
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | 0.063581 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.077919 |
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.063579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.192883
Printed all double excitations greater than 0.052878
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0261 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5400 %
Double Excitation Contribution : 3.4600 %
||T1||/||T2|| : 5.2822
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.510491 |
| 1 1 | 2 5 | 222 | | 0.791683 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | 0.039177 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.067278 |
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.042184 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | 0.037924 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | -0.039554 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | -0.039552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9486
Printed all single excitations greater than 0.196510
Printed all double excitations greater than 0.037202
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 237153
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.221
Start vector guessed from diagonal
... selected element no.222
Start vector guessed from diagonal
... selected element no.307
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2990503925 8.1375751287
2 0.3370041157 9.1703484718
3 0.3429234655 9.3314221737
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.277528528375811
@@ 1 2 -124.239574805216265
@@ 1 3 -124.233655455406151
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3395 %
Double Excitation Contribution (+/-): 0.1854 % / 0.4751 %
||T1||/||T2|| : 12.2640
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.779025 |
| 1 1 | 2 5 | 222 | | -0.403557 |
| 1 1 | 3 5 | 223 | | 0.403728 |
| 1 1 | 5 5 | 225 | | 0.201055 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.019777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.199338
Printed all double excitations greater than 0.016254
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5583 %
Double Excitation Contribution (+/-): 0.6346 % / 0.8071 %
||T1||/||T2|| : 8.2682
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.370993 |
| 1 1 | 2 5 | 222 | | 0.576902 |
| 2 2 | 1 1 | 276 | | 0.445782 |
| 3 3 | 1 1 | 307 | | 0.445849 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.040649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9325
Printed all single excitations greater than 0.198553
Printed all double excitations greater than 0.024014
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2968 %
Double Excitation Contribution (+/-): 0.7981 % / 0.9051 %
||T1||/||T2|| : 7.5969
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.233858 |
| 1 1 | 2 5 | 222 | | 0.527479 |
| 2 2 | 1 1 | 276 | | -0.516606 |
| 3 3 | 1 1 | 307 | | -0.516767 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | 0.047264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9322
Printed all single excitations greater than 0.198289
Printed all double excitations greater than 0.026102
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no.126
Start vector guessed from diagonal
... selected element no.156
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2254123086 6.1337809347
2 0.4038385108 10.9890048773
3 0.4711864439 12.8216353599
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.351166612294691
@@ 2 2 -124.172740410042678
@@ 2 3 -124.105392476971190
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8187 %
Double Excitation Contribution : 3.1813 %
||T1||/||T2|| : 5.5167
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.910930 |
| 2 1 | 2 5 | 126 | | 0.322708 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.035687 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.041388 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.052892 |
| 1 1 2 1 | 47 21 1 4 | 202 186 | 42012 | -0.036994 |
| 3 3 2 1 | 25 10 1 4 | 105 103 | 90751 | 0.036994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.196793
Printed all double excitations greater than 0.035672
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5724 %
Double Excitation Contribution : 3.4276 %
||T1||/||T2|| : 5.3080
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | -0.349059 |
| 2 1 | 2 5 | 126 | | 0.893175 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.044730 |
| 2 1 1 1 | 24 23 3 4 | 86 188 | 42348 | 0.039260 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.086608 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.056913 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.047764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.196542
Printed all double excitations greater than 0.037028
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8631 %
Double Excitation Contribution : 7.1369 %
||T1||/||T2|| : 3.6072
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 156 | | 0.468945 |
| 1 2 | 2 1 | 157 | | -0.234547 |
| 2 1 | 1 4 | 94 | | 0.728763 |
| 2 1 | 2 4 | 95 | | 0.274180 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.065233 |
| 2 1 1 1 | 17 13 3 5 | 79 233 | 52511 | -0.058001 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | -0.068694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9453
Printed all single excitations greater than 0.192731
Printed all double excitations greater than 0.053430
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no.126
Start vector guessed from diagonal
... selected element no.156
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1173380541 3.1929308734
2 0.3939608728 10.7202206737
3 0.4434592545 12.0671401556
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.459240866754925
@@ 2 2 -124.182618048075980
@@ 2 3 -124.133119666388197
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6608 %
Double Excitation Contribution (+/-): 0.0794 % / 0.2598 %
||T1||/||T2|| : 17.1401
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.879628 |
| 2 1 | 2 5 | 126 | | 0.450580 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.013841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.199660
Printed all double excitations greater than 0.011649
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2244 %
Double Excitation Contribution (+/-): 0.1783 % / 0.5973 %
||T1||/||T2|| : 11.3108
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | -0.457238 |
| 2 1 | 2 5 | 126 | | 0.850782 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.032025 |
| 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.019083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.199223
Printed all double excitations greater than 0.017614
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5882 %
Double Excitation Contribution (+/-): 0.7146 % / 1.6972 %
||T1||/||T2|| : 6.3610
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.870257 |
| 2 1 | 2 4 | 95 | | 0.391698 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | -0.035425 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.038263 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | 0.037948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.197573
Printed all double excitations greater than 0.031060
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no.126
Start vector guessed from diagonal
... selected element no.172
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2254123086 6.1337809347
2 0.4038385108 10.9890048773
3 0.4711864439 12.8216353599
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.351166612294691
@@ 3 2 -124.172740410042962
@@ 3 3 -124.105392476971190
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8187 %
Double Excitation Contribution : 3.1813 %
||T1||/||T2|| : 5.5167
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.910930 |
| 3 1 | 2 5 | 126 | | 0.322708 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.035687 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.041388 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.052892 |
| 1 1 3 1 | 31 21 1 4 | 202 186 | 42012 | 0.036994 |
| 3 2 2 1 | 25 10 1 4 | 105 103 | 90751 | 0.036994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.196793
Printed all double excitations greater than 0.035672
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5724 %
Double Excitation Contribution : 3.4276 %
||T1||/||T2|| : 5.3080
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | -0.349059 |
| 3 1 | 2 5 | 126 | | 0.893175 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.044730 |
| 3 1 1 1 | 24 23 3 4 | 86 188 | 42348 | 0.039260 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.086608 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.056913 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.047764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.196542
Printed all double excitations greater than 0.037028
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8631 %
Double Excitation Contribution : 7.1369 %
||T1||/||T2|| : 3.6072
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 172 | | 0.468945 |
| 1 3 | 2 1 | 173 | | -0.234547 |
| 3 1 | 1 4 | 94 | | 0.728763 |
| 3 1 | 2 4 | 95 | | 0.274180 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.068694 |
| 3 1 1 1 | 16 37 3 5 | 78 257 | 57934 | -0.058001 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | -0.065233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9453
Printed all single excitations greater than 0.192731
Printed all double excitations greater than 0.053430
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no.126
Start vector guessed from diagonal
... selected element no.172
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1173380541 3.1929308734
2 0.3939608728 10.7202206737
3 0.4434592545 12.0671401556
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.459240866754925
@@ 3 2 -124.182618048076222
@@ 3 3 -124.133119666388211
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6608 %
Double Excitation Contribution (+/-): 0.0794 % / 0.2598 %
||T1||/||T2|| : 17.1401
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.879628 |
| 3 1 | 2 5 | 126 | | 0.450580 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.013841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.199660
Printed all double excitations greater than 0.011649
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2244 %
Double Excitation Contribution (+/-): 0.1783 % / 0.5973 %
||T1||/||T2|| : 11.3108
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | -0.457238 |
| 3 1 | 2 5 | 126 | | 0.850782 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.032025 |
| 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.019083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.199223
Printed all double excitations greater than 0.017614
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5882 %
Double Excitation Contribution (+/-): 0.7146 % / 1.6972 %
||T1||/||T2|| : 6.3610
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.870257 |
| 3 1 | 2 4 | 95 | | 0.391698 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.037948 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | 0.038263 |
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | 0.035425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.197573
Printed all double excitations greater than 0.031060
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 99072
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 81
Start vector guessed from diagonal
... selected element no.112
Start vector guessed from diagonal
... selected element no. 65
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3572780735 9.7220309266
2 0.3580211326 9.7422505950
3 0.5301559546 14.4262773727
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.219300847428315
@@ 4 2 -124.218557788263496
@@ 4 3 -124.046422966251981
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7898 %
Double Excitation Contribution : 8.2102 %
||T1||/||T2|| : 3.3436
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.623601 |
| 2 3 | 2 1 | 113 | | 0.250547 |
| 3 2 | 1 1 | 81 | | 0.623601 |
| 3 2 | 2 1 | 82 | | 0.250547 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.074010 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.074010 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.080799 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.080799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.191614
Printed all double excitations greater than 0.057307
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3844 %
Double Excitation Contribution : 7.6156 %
||T1||/||T2|| : 3.4830
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.625731 |
| 2 3 | 2 1 | 113 | | 0.250055 |
| 3 2 | 1 1 | 81 | | -0.625731 |
| 3 2 | 2 1 | 82 | | -0.250055 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.071255 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.071255 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.071255 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.071255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.192234
Printed all double excitations greater than 0.055193
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1686 %
Double Excitation Contribution : 4.8314 %
||T1||/||T2|| : 4.4382
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.969115 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.134791 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | 0.073560 |
| 4 1 1 1 | 1 44 5 3 | 65 154 | 72867 | 0.057620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.195109
Printed all double excitations greater than 0.043961
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 198002
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 81
Start vector guessed from diagonal
... selected element no.112
Start vector guessed from diagonal
... selected element no. 65
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3501439010 9.5279002182
2 0.3575424359 9.7292245940
3 0.5238416721 14.2544570058
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.226435019908806
@@ 4 2 -124.219036485008559
@@ 4 3 -124.052737248742829
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4598 %
Double Excitation Contribution (+/-): 0.7231 % / 1.8171 %
||T1||/||T2|| : 6.1941
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.640470 |
| 2 3 | 2 1 | 113 | | 0.255918 |
| 3 2 | 1 1 | 81 | | 0.640470 |
| 3 2 | 2 1 | 82 | | 0.255918 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.034602 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.034602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.197443
Printed all double excitations greater than 0.031876
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2191 %
Double Excitation Contribution (+/-): 0.7526 % / 2.0283 %
||T1||/||T2|| : 5.9127
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.642319 |
| 2 3 | 2 1 | 113 | | 0.255339 |
| 3 2 | 1 1 | 81 | | -0.642319 |
| 3 2 | 2 1 | 82 | | -0.255339 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.040044 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.040044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.197199
Printed all double excitations greater than 0.033352
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3735 %
Double Excitation Contribution (+/-): 0.1244 % / 0.5020 %
||T1||/||T2|| : 12.5948
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.989938 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | -0.028056 |
| 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | -0.019979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.199373
Printed all double excitations greater than 0.015830
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 337
Number of t2 amplitudes : 118408
Total number of amplitudes in ccsd : 118745
Iter. 1: Coupled cluster RSTAR energy : -124.5765789208845860
Iter. 1: Coupled cluster CCSD energy : -124.5683361744410149
Iter. 2: Coupled cluster CCSD energy : -124.5770211629392747
Iter. 3: Coupled cluster CCSD energy : -124.5807570441372434
Iter. 4: Coupled cluster CCSD energy : -124.5800602066338172
Iter. 5: Coupled cluster CCSD energy : -124.5801081413916336
Iter. 6: Coupled cluster CCSD energy : -124.5800712990081678
Iter. 7: Coupled cluster CCSD energy : -124.5800633114927223
Iter. 8: Coupled cluster CCSD energy : -124.5800607838626206
Iter. 9: Coupled cluster CCSD energy : -124.5800608604296542
Iter. 10: Coupled cluster CCSD energy : -124.5800601504436429
Iter. 11: Coupled cluster CCSD energy : -124.5800601353519568
Iter. 12: Coupled cluster CCSD energy : -124.5800601036224577
Iter. 13: Coupled cluster CCSD energy : -124.5800601116252579
CCSD energy converged to within 0.10D-07 is -124.580060111625
Final 2-norm of the CC vector function: 4.75443962D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1426384174
Total RSTAR energy: -124.5765789209
Total CCSD energy: -124.5800601116
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 118745
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3486789892 9.4880379397
2 0.3683874852 10.0243333988
3 0.3696673426 10.0591600904
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.231381122475028
@@ 1 2 -124.211672626392797
@@ 1 3 -124.210392768988214
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9686 %
Double Excitation Contribution : 5.0314 %
||T1||/||T2|| : 4.3446
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.708845 |
| 1 1 | 2 5 | 222 | | -0.578522 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | 0.066869 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.062130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9195
Printed all single excitations greater than 0.194904
Printed all double excitations greater than 0.044861
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.3783 %
Double Excitation Contribution : 13.6217 %
||T1||/||T2|| : 2.5182
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | -0.598430 |
| 2 2 | 2 1 | 277 | | -0.242154 |
| 3 3 | 1 1 | 307 | | 0.598430 |
| 3 3 | 2 1 | 308 | | 0.242154 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | -0.130847 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | -0.130401 |
| 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | 0.130847 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.130401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9496
Printed all single excitations greater than 0.185880
Printed all double excitations greater than 0.073815
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4609 %
Double Excitation Contribution : 7.5391 %
||T1||/||T2|| : 3.5020
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.609745 |
| 1 1 | 2 5 | 222 | | 0.711193 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | 0.060338 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.078517 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | -0.106280 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | -0.106280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.192313
Printed all double excitations greater than 0.054915
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 237153
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3055264907 8.3137987241
2 0.3454200795 9.3993584975
3 0.3534067838 9.6166877751
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.274533620950223
@@ 1 2 -124.234640032110093
@@ 1 3 -124.226653327870977
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0133 %
Double Excitation Contribution (+/-): 0.1917 % / 0.7950 %
||T1||/||T2|| : 10.0174
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.771513 |
| 1 1 | 2 5 | 222 | | -0.418450 |
| 1 1 | 3 5 | 223 | | 0.403378 |
| 1 1 | 5 5 | 225 | | 0.203955 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.022945 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.022441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.199011
Printed all double excitations greater than 0.019867
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9091 %
Double Excitation Contribution (+/-): 0.2193 % / 0.8716 %
||T1||/||T2|| : 9.5220
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.462337 |
| 1 1 | 2 5 | 222 | | 0.762870 |
| 2 2 | 1 1 | 276 | | 0.239807 |
| 3 3 | 1 1 | 307 | | 0.239814 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.023347 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | (-) 64953 | 0.023786 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | (-) 90604 | 0.023786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9552
Printed all single excitations greater than 0.198906
Printed all double excitations greater than 0.020889
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6167 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9923 %
Double Excitation Contribution (+/-): 0.7787 % / 1.2291 %
||T1||/||T2|| : 6.9863
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 222 | | 0.265723 |
| 2 2 | 1 1 | 276 | | -0.606654 |
| 2 2 | 2 1 | 277 | | -0.240770 |
| 3 3 | 1 1 | 307 | | -0.606785 |
| 3 3 | 2 1 | 308 | | -0.240822 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | 0.035408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.197982
Printed all double excitations greater than 0.028339
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2269198498 6.1748032175
2 0.4059375756 11.0461233355
3 0.4821926725 13.1211300738
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.353140261834568
@@ 2 2 -124.174122536003978
@@ 2 3 -124.097867439156957
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6463 %
Double Excitation Contribution : 5.3537 %
||T1||/||T2|| : 4.2046
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.899260 |
| 2 1 | 2 5 | 126 | | 0.325823 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.062517 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.092959 |
| 1 1 2 1 | 47 21 1 4 | 202 186 | 42012 | -0.052272 |
| 3 3 2 1 | 25 10 1 4 | 105 103 | 90751 | 0.052272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.194573
Printed all double excitations greater than 0.046276
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7156 %
Double Excitation Contribution : 7.2844 %
||T1||/||T2|| : 3.5676
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | -0.343989 |
| 2 1 | 2 5 | 126 | | 0.871286 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 24 23 3 4 | 86 188 | 42348 | 0.067052 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.131782 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.118352 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.081397 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.192578
Printed all double excitations greater than 0.053979
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.1211 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0850 %
Double Excitation Contribution : 9.9150 %
||T1||/||T2|| : 3.0142
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 156 | | 0.396093 |
| 1 2 | 2 1 | 157 | | -0.226748 |
| 2 1 | 1 4 | 94 | | 0.747287 |
| 2 1 | 2 4 | 95 | | 0.287663 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.093821 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.088149 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.066639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9330
Printed all single excitations greater than 0.189826
Printed all double excitations greater than 0.062976
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1233770854 3.3572612724
2 0.3993901187 10.8679579699
3 0.4535763853 12.3424412902
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.456683026266944
@@ 2 2 -124.180669992916293
@@ 2 3 -124.126483726278664
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4807 %
Double Excitation Contribution (+/-): 0.0770 % / 0.4423 %
||T1||/||T2|| : 13.8414
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.878760 |
| 2 1 | 2 5 | 126 | | 0.450085 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.022519 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.020165 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.199480
Printed all double excitations greater than 0.014412
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7705 %
Double Excitation Contribution (+/-): 0.1680 % / 1.0615 %
||T1||/||T2|| : 8.9629
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | -0.457952 |
| 2 1 | 2 5 | 126 | | 0.852636 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.048403 |
| 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.035169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.198767
Printed all double excitations greater than 0.022177
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4891 %
Double Excitation Contribution (+/-): 0.5237 % / 1.9871 %
||T1||/||T2|| : 6.2311
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.867620 |
| 2 1 | 2 4 | 95 | | 0.393326 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 11 30 2 3 | 42 140 | (+) 31456 | -0.009969 |
| 2 1 1 1 | 11 30 2 3 | 42 140 | (-) 31456 | 0.009344 |
| 2 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | 0.007526 |
| 2 1 1 1 | 2 30 4 3 | 95 140 | (-) 31509 | -0.016644 |
| 2 1 1 1 | 5 30 4 3 | 98 140 | (-) 31512 | 0.008065 |
| 2 1 1 1 | 7 30 4 3 | 100 140 | (-) 31514 | 0.022471 |
| 2 1 1 1 | 15 30 4 3 | 108 140 | (-) 31522 | -0.009242 |
| 2 1 1 1 | 24 30 5 3 | 148 140 | (-) 31562 | 0.019970 |
| 2 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | -0.012616 |
| 2 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | 0.028658 |
| 2 1 1 1 | 27 30 5 3 | 151 140 | (-) 31565 | 0.009636 |
| 2 1 1 1 | 28 30 5 3 | 152 140 | (-) 31566 | 0.026026 |
| 2 1 1 1 | 31 30 5 3 | 155 140 | (-) 31569 | -0.021816 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | -0.021052 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.023352 |
| 2 1 1 1 | 9 31 1 3 | 9 141 | (+) 31649 | -0.008754 |
| 2 1 1 1 | 9 31 1 3 | 9 141 | (-) 31649 | 0.008951 |
| 2 1 1 1 | 10 31 1 3 | 10 141 | (+) 31650 | -0.013252 |
| 2 1 1 1 | 10 31 1 3 | 10 141 | (-) 31650 | 0.015925 |
| 2 1 1 1 | 12 31 1 3 | 12 141 | (+) 31652 | 0.011155 |
| 2 1 1 1 | 12 31 1 3 | 12 141 | (-) 31652 | -0.013267 |
| 2 1 1 1 | 13 31 1 3 | 13 141 | (+) 31653 | -0.008489 |
| 2 1 1 1 | 13 31 1 3 | 13 141 | (-) 31653 | 0.010109 |
| 2 1 1 1 | 19 31 1 3 | 19 141 | (-) 31659 | -0.006785 |
| 2 1 1 1 | 2 32 2 3 | 33 142 | (-) 31899 | 0.018742 |
| 2 1 1 1 | 4 32 2 3 | 35 142 | (-) 31901 | 0.015064 |
| 2 1 1 1 | 6 32 2 3 | 37 142 | (-) 31903 | 0.010824 |
| 2 1 1 1 | 7 32 2 3 | 38 142 | (-) 31904 | 0.008429 |
| 2 1 1 1 | 9 32 2 3 | 40 142 | (-) 31906 | -0.010690 |
| 2 1 1 1 | 26 32 3 3 | 88 142 | (-) 31954 | 0.015020 |
| 2 1 1 1 | 27 32 3 3 | 89 142 | (-) 31955 | 0.008125 |
| 2 1 1 1 | 28 32 3 3 | 90 142 | (-) 31956 | 0.007800 |
| 2 1 1 1 | 26 32 4 3 | 119 142 | (+) 31985 | -0.010724 |
| 2 1 1 1 | 26 32 4 3 | 119 142 | (-) 31985 | 0.012708 |
| 2 1 1 1 | 27 32 4 3 | 120 142 | (-) 31986 | 0.006884 |
| 2 1 1 1 | 28 32 4 3 | 121 142 | (-) 31987 | 0.007669 |
| 2 1 1 1 | 29 35 1 3 | 29 145 | (-) 32573 | -0.009570 |
| 2 1 1 1 | 3 35 2 3 | 34 145 | (-) 32578 | -0.008238 |
| 2 1 1 1 | 20 21 5 4 | 144 186 | (+) 41954 | 0.016707 |
| 2 1 1 1 | 21 21 5 4 | 145 186 | (+) 41955 | -0.012328 |
| 2 1 1 1 | 21 21 5 4 | 145 186 | (-) 41955 | -0.015161 |
| 2 1 1 1 | 22 21 5 4 | 146 186 | (+) 41956 | 0.023119 |
| 2 1 1 1 | 22 21 5 4 | 146 186 | (-) 41956 | 0.024086 |
| 2 1 1 1 | 23 21 5 4 | 147 186 | (-) 41957 | -0.016732 |
| 2 1 1 1 | 24 21 5 4 | 148 186 | (+) 41958 | 0.017567 |
| 2 1 1 1 | 24 21 5 4 | 148 186 | (-) 41958 | 0.013139 |
| 2 1 1 1 | 25 21 5 4 | 149 186 | (-) 41959 | -0.011357 |
| 2 1 1 1 | 27 21 5 4 | 151 186 | (+) 41961 | -0.010380 |
| 2 1 1 1 | 27 21 5 4 | 151 186 | (-) 41961 | -0.015444 |
| 2 1 1 1 | 28 21 5 4 | 152 186 | (-) 41962 | 0.010790 |
| 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.009950 |
| 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.008081 |
| 2 1 1 1 | 30 22 1 4 | 30 187 | (-) 42066 | -0.009753 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | 0.015029 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.029223 |
| 2 1 1 1 | 29 22 2 4 | 60 187 | (+) 42096 | 0.006923 |
| 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.015211 |
| 2 1 1 1 | 30 22 2 4 | 61 187 | (-) 42097 | -0.008639 |
| 2 1 1 1 | 29 23 1 4 | 29 188 | (+) 42291 | 0.013849 |
| 2 1 1 1 | 30 23 1 4 | 30 188 | (-) 42292 | -0.008914 |
| 2 1 1 1 | 31 23 1 4 | 31 188 | (+) 42293 | 0.012786 |
| 2 1 1 1 | 31 23 1 4 | 31 188 | (-) 42293 | 0.011423 |
| 2 1 1 1 | 1 23 2 4 | 32 188 | (-) 42294 | -0.009893 |
| 2 1 1 1 | 2 23 2 4 | 33 188 | (+) 42295 | 0.009664 |
| 2 1 1 1 | 3 23 2 4 | 34 188 | (-) 42296 | -0.007506 |
| 2 1 1 1 | 5 23 2 4 | 36 188 | (+) 42298 | -0.006357 |
| 2 1 1 1 | 5 23 2 4 | 36 188 | (-) 42298 | -0.006739 |
| 2 1 1 1 | 6 23 2 4 | 37 188 | (-) 42299 | 0.007782 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.006831 |
| 1 1 2 1 | 1 30 1 3 | 156 140 | (-) 31570 | -0.006882 |
| 1 1 2 1 | 5 30 1 3 | 160 140 | (-) 31574 | 0.007120 |
| 1 1 2 1 | 8 30 1 3 | 163 140 | (-) 31577 | 0.006921 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | 0.025153 |
| 1 1 2 1 | 49 30 1 3 | 204 140 | (-) 31618 | 0.009871 |
| 1 1 2 1 | 50 30 1 3 | 205 140 | (+) 31619 | -0.011967 |
| 1 1 2 1 | 50 30 1 3 | 205 140 | (-) 31619 | 0.015945 |
| 1 1 2 1 | 52 30 1 3 | 207 140 | (+) 31621 | 0.011102 |
| 1 1 2 1 | 52 30 1 3 | 207 140 | (-) 31621 | -0.013183 |
| 1 1 2 1 | 53 30 1 3 | 208 140 | (+) 31622 | -0.009067 |
| 1 1 2 1 | 53 30 1 3 | 208 140 | (-) 31622 | 0.010239 |
| 1 1 2 1 | 51 31 1 3 | 206 141 | (-) 31846 | -0.008417 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.024178 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.008901 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.024799 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | -0.016047 |
| 1 1 2 1 | 50 21 1 4 | 205 186 | (-) 42015 | 0.006605 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | 0.013135 |
| 1 1 2 1 | 15 23 1 4 | 170 188 | (+) 42432 | 0.006528 |
| 1 1 2 1 | 15 23 1 4 | 170 188 | (-) 42432 | -0.010327 |
| 4 1 3 1 | 4 30 1 3 | 214 140 | (-) 31628 | -0.006831 |
| 4 1 3 1 | 1 31 1 3 | 211 141 | (-) 31851 | 0.012437 |
| 4 3 1 1 | 7 16 3 3 | 39 78 | (-) 87135 | -0.016732 |
| 4 3 1 1 | 8 16 3 3 | 40 78 | (-) 87136 | -0.009893 |
| 4 3 1 1 | 10 10 5 4 | 74 103 | (-) 90720 | 0.009636 |
| 4 3 1 1 | 16 12 1 4 | 16 105 | (-) 90946 | 0.006882 |
| 2 3 3 1 | 12 17 1 3 | 123 79 | (-) 87361 | -0.010790 |
| 2 3 3 1 | 13 17 1 3 | 124 79 | (-) 87362 | -0.007782 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.020663 |
| 4 1 1 3 | 14 7 5 1 | 78 178 | (-) 101374 | -0.011437 |
| 4 1 1 3 | 3 9 2 1 | 19 180 | (-) 101599 | -0.007601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.197473
Printed all double excitations greater than 0.006338
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2269198498 6.1748032175
2 0.4059375756 11.0461233355
3 0.4821926725 13.1211300738
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.353140261834554
@@ 3 2 -124.174122536003864
@@ 3 3 -124.097867439156929
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6463 %
Double Excitation Contribution : 5.3537 %
||T1||/||T2|| : 4.2046
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.899260 |
| 3 1 | 2 5 | 126 | | 0.325823 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.062517 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.092959 |
| 1 1 3 1 | 31 21 1 4 | 202 186 | 42012 | 0.052272 |
| 3 2 2 1 | 25 10 1 4 | 105 103 | 90751 | 0.052272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.194573
Printed all double excitations greater than 0.046276
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7156 %
Double Excitation Contribution : 7.2844 %
||T1||/||T2|| : 3.5676
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | -0.343989 |
| 3 1 | 2 5 | 126 | | 0.871286 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 24 23 3 4 | 86 188 | 42348 | 0.067052 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.131782 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.118352 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.081397 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.192578
Printed all double excitations greater than 0.053979
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.1211 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0850 %
Double Excitation Contribution : 9.9150 %
||T1||/||T2|| : 3.0142
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 172 | | 0.396093 |
| 1 3 | 2 1 | 173 | | -0.226748 |
| 3 1 | 1 4 | 94 | | 0.747287 |
| 3 1 | 2 4 | 95 | | 0.287663 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.093821 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.088149 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.066639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9330
Printed all single excitations greater than 0.189826
Printed all double excitations greater than 0.062976
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1233770854 3.3572612724
2 0.3993901187 10.8679579699
3 0.4535763853 12.3424412902
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.456683026266930
@@ 3 2 -124.180669992916179
@@ 3 3 -124.126483726278636
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4807 %
Double Excitation Contribution (+/-): 0.0770 % / 0.4423 %
||T1||/||T2|| : 13.8414
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.878760 |
| 3 1 | 2 5 | 126 | | 0.450085 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.022519 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.020165 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.199480
Printed all double excitations greater than 0.014412
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7705 %
Double Excitation Contribution (+/-): 0.1680 % / 1.0615 %
||T1||/||T2|| : 8.9629
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | -0.457952 |
| 3 1 | 2 5 | 126 | | 0.852636 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.048403 |
| 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.035169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.198767
Printed all double excitations greater than 0.022177
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4891 %
Double Excitation Contribution (+/-): 0.5237 % / 1.9871 %
||T1||/||T2|| : 6.2311
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.867620 |
| 3 1 | 2 4 | 95 | | 0.393326 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 30 2 3 | 42 140 | (+) 31456 | -0.009969 |
| 3 1 1 1 | 11 30 2 3 | 42 140 | (-) 31456 | 0.009344 |
| 3 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | 0.007526 |
| 3 1 1 1 | 2 30 4 3 | 95 140 | (-) 31509 | -0.016644 |
| 3 1 1 1 | 5 30 4 3 | 98 140 | (-) 31512 | 0.008065 |
| 3 1 1 1 | 7 30 4 3 | 100 140 | (-) 31514 | 0.022471 |
| 3 1 1 1 | 15 30 4 3 | 108 140 | (-) 31522 | -0.009242 |
| 3 1 1 1 | 24 30 5 3 | 148 140 | (-) 31562 | 0.019970 |
| 3 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | -0.012616 |
| 3 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | 0.028658 |
| 3 1 1 1 | 27 30 5 3 | 151 140 | (-) 31565 | -0.009636 |
| 3 1 1 1 | 28 30 5 3 | 152 140 | (-) 31566 | 0.026026 |
| 3 1 1 1 | 31 30 5 3 | 155 140 | (-) 31569 | -0.021816 |
| 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.025153 |
| 3 1 1 1 | 9 31 1 3 | 9 141 | (-) 31649 | 0.009871 |
| 3 1 1 1 | 10 31 1 3 | 10 141 | (+) 31650 | -0.011967 |
| 3 1 1 1 | 10 31 1 3 | 10 141 | (-) 31650 | 0.015945 |
| 3 1 1 1 | 12 31 1 3 | 12 141 | (+) 31652 | 0.011102 |
| 3 1 1 1 | 12 31 1 3 | 12 141 | (-) 31652 | -0.013183 |
| 3 1 1 1 | 13 31 1 3 | 13 141 | (+) 31653 | -0.009067 |
| 3 1 1 1 | 13 31 1 3 | 13 141 | (-) 31653 | 0.010239 |
| 3 1 1 1 | 19 31 1 3 | 19 141 | (-) 31659 | -0.006831 |
| 3 1 1 1 | 2 32 2 3 | 33 142 | (-) 31899 | 0.018742 |
| 3 1 1 1 | 4 32 2 3 | 35 142 | (-) 31901 | 0.015064 |
| 3 1 1 1 | 6 32 2 3 | 37 142 | (-) 31903 | 0.010824 |
| 3 1 1 1 | 7 32 2 3 | 38 142 | (-) 31904 | 0.008429 |
| 3 1 1 1 | 9 32 2 3 | 40 142 | (-) 31906 | -0.010690 |
| 3 1 1 1 | 26 32 3 3 | 88 142 | (-) 31954 | 0.012708 |
| 3 1 1 1 | 27 32 3 3 | 89 142 | (-) 31955 | 0.006884 |
| 3 1 1 1 | 28 32 3 3 | 90 142 | (-) 31956 | 0.007669 |
| 3 1 1 1 | 26 32 4 3 | 119 142 | (-) 31985 | 0.015020 |
| 3 1 1 1 | 27 32 4 3 | 120 142 | (-) 31986 | 0.008125 |
| 3 1 1 1 | 28 32 4 3 | 121 142 | (-) 31987 | 0.007800 |
| 3 1 1 1 | 29 35 1 3 | 29 145 | (-) 32573 | -0.009570 |
| 3 1 1 1 | 3 35 2 3 | 34 145 | (-) 32578 | -0.008238 |
| 3 1 1 1 | 20 21 5 4 | 144 186 | (+) 41954 | 0.016707 |
| 3 1 1 1 | 21 21 5 4 | 145 186 | (+) 41955 | -0.012328 |
| 3 1 1 1 | 21 21 5 4 | 145 186 | (-) 41955 | -0.015161 |
| 3 1 1 1 | 22 21 5 4 | 146 186 | (+) 41956 | 0.023119 |
| 3 1 1 1 | 22 21 5 4 | 146 186 | (-) 41956 | 0.024086 |
| 3 1 1 1 | 23 21 5 4 | 147 186 | (-) 41957 | 0.016732 |
| 3 1 1 1 | 24 21 5 4 | 148 186 | (+) 41958 | 0.017567 |
| 3 1 1 1 | 24 21 5 4 | 148 186 | (-) 41958 | 0.013139 |
| 3 1 1 1 | 25 21 5 4 | 149 186 | (-) 41959 | -0.011357 |
| 3 1 1 1 | 27 21 5 4 | 151 186 | (+) 41961 | -0.010380 |
| 3 1 1 1 | 27 21 5 4 | 151 186 | (-) 41961 | -0.015444 |
| 3 1 1 1 | 28 21 5 4 | 152 186 | (-) 41962 | -0.010790 |
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.029223 |
| 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.015211 |
| 3 1 1 1 | 30 22 1 4 | 30 187 | (-) 42066 | -0.008639 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.009950 |
| 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.008081 |
| 3 1 1 1 | 30 22 2 4 | 61 187 | (-) 42097 | -0.009753 |
| 3 1 1 1 | 29 23 1 4 | 29 188 | (+) 42291 | 0.013849 |
| 3 1 1 1 | 30 23 1 4 | 30 188 | (-) 42292 | -0.008914 |
| 3 1 1 1 | 31 23 1 4 | 31 188 | (+) 42293 | 0.012786 |
| 3 1 1 1 | 31 23 1 4 | 31 188 | (-) 42293 | 0.011423 |
| 3 1 1 1 | 1 23 2 4 | 32 188 | (-) 42294 | 0.009893 |
| 3 1 1 1 | 2 23 2 4 | 33 188 | (+) 42295 | 0.009664 |
| 3 1 1 1 | 3 23 2 4 | 34 188 | (-) 42296 | -0.007506 |
| 3 1 1 1 | 5 23 2 4 | 36 188 | (+) 42298 | -0.006357 |
| 3 1 1 1 | 5 23 2 4 | 36 188 | (-) 42298 | -0.006739 |
| 3 1 1 1 | 6 23 2 4 | 37 188 | (-) 42299 | -0.007782 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.006831 |
| 3 1 1 1 | 15 23 5 4 | 139 188 | (-) 42401 | -0.010327 |
| 4 1 2 1 | 1 30 1 3 | 156 140 | (-) 31570 | 0.006882 |
| 4 1 2 1 | 5 30 1 3 | 160 140 | (-) 31574 | 0.007120 |
| 4 1 2 1 | 8 30 1 3 | 163 140 | (-) 31577 | 0.006921 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | 0.023352 |
| 1 1 3 1 | 33 30 1 3 | 204 140 | (-) 31618 | 0.008951 |
| 1 1 3 1 | 34 30 1 3 | 205 140 | (-) 31619 | 0.015925 |
| 1 1 3 1 | 36 30 1 3 | 207 140 | (-) 31621 | -0.013267 |
| 1 1 3 1 | 37 30 1 3 | 208 140 | (-) 31622 | 0.010109 |
| 1 1 3 1 | 43 30 1 3 | 214 140 | (-) 31628 | -0.006785 |
| 1 1 3 1 | 35 31 1 3 | 206 141 | (-) 31846 | -0.008417 |
| 1 1 3 1 | 40 31 1 3 | 211 141 | (-) 31851 | 0.012437 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.024178 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.008901 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.024799 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | -0.016047 |
| 1 1 3 1 | 34 21 1 4 | 205 186 | (-) 42015 | 0.006605 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | 0.013135 |
| 4 2 1 1 | 7 16 3 3 | 39 78 | (-) 87135 | -0.016732 |
| 4 2 1 1 | 8 16 3 3 | 40 78 | (-) 87136 | -0.009893 |
| 4 2 1 1 | 10 10 5 4 | 74 103 | (-) 90720 | 0.009636 |
| 4 2 1 1 | 16 12 1 4 | 16 105 | (-) 90946 | 0.006882 |
| 4 2 1 1 | 2 5 1 5 | 2 129 | (+) 94340 | -0.011155 |
| 4 2 1 1 | 3 5 1 5 | 3 129 | (+) 94341 | 0.008489 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | -0.015029 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.020663 |
| 4 2 1 1 | 14 5 2 5 | 30 129 | (+) 94368 | -0.006923 |
| 4 2 1 1 | 14 5 2 5 | 30 129 | (-) 94368 | -0.011437 |
| 3 2 2 1 | 2 6 1 5 | 82 130 | (+) 94562 | 0.010724 |
| 2 2 3 1 | 12 17 1 3 | 123 79 | (-) 87361 | -0.010790 |
| 2 2 3 1 | 13 17 1 3 | 124 79 | (-) 87362 | -0.007782 |
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | 0.021052 |
| 2 2 3 1 | 30 4 1 5 | 141 128 | (+) 94337 | 0.008754 |
| 2 2 3 1 | 31 4 1 5 | 142 128 | (+) 94338 | 0.013252 |
| 2 2 3 1 | 2 6 1 5 | 113 130 | (+) 94593 | -0.006528 |
| 2 2 3 1 | 2 6 1 5 | 113 130 | (-) 94593 | -0.007601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.197473
Printed all double excitations greater than 0.006338
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 99072
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3683882444 10.0243540557
2 0.3755517511 10.2192829901
3 0.4276334710 11.6364986803
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.211671867265039
@@ 4 2 -124.204508360518915
@@ 4 3 -124.152426640631305
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.9014 %
Double Excitation Contribution : 17.0986 %
||T1||/||T2|| : 2.2019
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.586273 |
| 2 3 | 2 1 | 113 | | 0.237204 |
| 3 2 | 1 1 | 81 | | 0.586273 |
| 3 2 | 2 1 | 82 | | 0.237204 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.256345 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.127737 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.127737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9478
Printed all single excitations greater than 0.182100
Printed all double excitations greater than 0.082701
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2765 %
Double Excitation Contribution : 6.7235 %
||T1||/||T2|| : 3.7247
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.626860 |
| 2 3 | 2 1 | 113 | | 0.250995 |
| 3 2 | 1 1 | 81 | | -0.626860 |
| 3 2 | 2 1 | 82 | | -0.250995 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 15 1 1 3 | 170 63 | 14182 | -0.011934 |
| 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | -0.024554 |
| 4 2 2 1 | 9 1 1 5 | 164 125 | 28188 | 0.014919 |
| 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | -0.013659 |
| 4 2 2 1 | 9 2 1 5 | 164 126 | 28414 | 0.010377 |
| 1 2 3 1 | 43 1 1 3 | 214 63 | 14226 | -0.011934 |
| 1 2 3 1 | 40 1 1 5 | 211 125 | 28235 | 0.024554 |
| 1 2 3 1 | 41 1 1 5 | 212 125 | 28236 | 0.014919 |
| 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | 0.013659 |
| 1 2 3 1 | 41 2 1 5 | 212 126 | 28462 | 0.010377 |
| 3 1 1 2 | 1 1 5 1 | 125 156 | 35155 | -0.024554 |
| 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | -0.013659 |
| 3 1 1 2 | 1 2 5 1 | 125 157 | 35381 | -0.014919 |
| 3 1 1 2 | 2 2 5 1 | 126 157 | 35382 | -0.010377 |
| 3 1 1 2 | 1 4 3 1 | 63 159 | 35771 | 0.011934 |
| 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | -0.024554 |
| 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | -0.013659 |
| 3 1 1 2 | 1 25 5 1 | 125 180 | 40579 | 0.014919 |
| 3 1 1 2 | 2 25 5 1 | 126 180 | 40580 | 0.010377 |
| 3 1 1 2 | 1 31 3 1 | 63 186 | 41873 | -0.011934 |
| 4 1 1 1 | 7 45 1 3 | 7 155 | 72951 | 0.016436 |
| 4 1 1 1 | 13 47 2 3 | 29 157 | 73257 | -0.010528 |
| 4 1 1 1 | 12 47 4 3 | 60 157 | 73288 | 0.010528 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | -0.027587 |
| 4 1 1 1 | 8 27 1 4 | 8 192 | 78206 | -0.011650 |
| 4 1 1 1 | 9 27 1 4 | 9 192 | 78207 | 0.013613 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | 0.032464 |
| 4 1 1 1 | 3 27 2 4 | 19 192 | 78217 | -0.010635 |
| 4 1 1 1 | 11 27 4 4 | 59 192 | 78257 | 0.032685 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | -0.016216 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.037374 |
| 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | -0.016436 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | 78261 | 0.035051 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | 78264 | -0.025926 |
| 4 1 1 1 | 3 27 5 4 | 67 192 | 78265 | 0.010528 |
| 4 1 1 1 | 7 27 5 4 | 71 192 | 78269 | 0.010487 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.050340 |
| 4 1 1 1 | 4 28 1 4 | 4 193 | 78344 | 0.021130 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | 0.028213 |
| 4 1 1 1 | 7 28 1 4 | 7 193 | 78347 | -0.023362 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | 78348 | 0.018167 |
| 4 1 1 1 | 11 29 4 4 | 59 194 | 78541 | -0.012086 |
| 4 1 1 1 | 16 29 4 4 | 64 194 | 78546 | 0.015393 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | 0.021071 |
| 4 1 1 1 | 10 30 2 4 | 26 195 | 78650 | 0.010930 |
| 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | 0.013103 |
| 4 1 1 1 | 13 30 2 4 | 29 195 | 78653 | -0.010487 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | 0.020730 |
| 4 1 1 1 | 9 30 4 4 | 57 195 | 78681 | 0.010930 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | 0.010902 |
| 4 1 1 1 | 12 34 5 4 | 76 199 | 79268 | -0.012830 |
| 4 1 1 1 | 2 45 3 5 | 34 265 | 88598 | -0.019622 |
| 4 1 1 1 | 7 45 3 5 | 39 265 | 88603 | 0.012089 |
| 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | -0.016436 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | 88708 | -0.035051 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | 88711 | 0.025926 |
| 4 1 1 1 | 6 46 1 5 | 6 266 | 88712 | 0.010528 |
| 4 1 1 1 | 10 46 1 5 | 10 266 | 88716 | -0.010487 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.050340 |
| 4 1 1 1 | 6 46 4 5 | 54 266 | 88760 | -0.021130 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | -0.028213 |
| 4 1 1 1 | 9 46 4 5 | 57 266 | 88763 | 0.023362 |
| 4 1 1 1 | 10 46 4 5 | 58 266 | 88764 | -0.018167 |
| 4 1 1 1 | 3 48 1 5 | 3 268 | 88993 | -0.015393 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | 89041 | -0.026819 |
| 4 1 1 1 | 5 48 4 5 | 53 268 | 89043 | -0.016097 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | 89045 | -0.011742 |
| 4 1 1 1 | 8 48 4 5 | 56 268 | 89046 | -0.014943 |
| 4 1 1 1 | 10 48 4 5 | 58 268 | 89048 | 0.010387 |
| 4 1 1 1 | 15 53 1 5 | 15 273 | 89715 | 0.012830 |
| 4 1 1 1 | 4 53 2 5 | 20 273 | 89720 | 0.011875 |
| 3 1 2 1 | 15 26 1 4 | 95 191 | 78151 | 0.019622 |
| 3 1 2 1 | 20 26 1 4 | 100 191 | 78156 | -0.012089 |
| 3 1 2 1 | 1 34 1 4 | 81 199 | 79273 | -0.011875 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | 0.027587 |
| 3 1 2 1 | 9 45 1 5 | 89 265 | 88653 | 0.011650 |
| 3 1 2 1 | 10 45 1 5 | 90 265 | 88654 | -0.013613 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | -0.032464 |
| 3 1 2 1 | 20 45 1 5 | 100 265 | 88664 | 0.010635 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.050340 |
| 3 1 2 1 | 5 46 1 5 | 85 266 | 88791 | -0.020790 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | -0.033662 |
| 3 1 2 1 | 8 46 1 5 | 88 266 | 88794 | 0.031041 |
| 3 1 2 1 | 9 46 1 5 | 89 266 | 88795 | -0.021624 |
| 3 1 2 1 | 13 46 1 5 | 93 266 | 88799 | 0.012216 |
| 3 1 2 1 | 14 46 1 5 | 94 266 | 88800 | -0.011267 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.020730 |
| 3 1 2 1 | 27 48 1 5 | 107 268 | 89097 | -0.010930 |
| 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | -0.010902 |
| 2 1 3 1 | 7 44 1 3 | 118 154 | 72920 | -0.016436 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.050340 |
| 2 1 3 1 | 4 27 1 4 | 115 192 | 78313 | 0.020790 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | 0.033662 |
| 2 1 3 1 | 7 27 1 4 | 118 192 | 78316 | -0.031041 |
| 2 1 3 1 | 8 27 1 4 | 119 192 | 78317 | 0.021624 |
| 2 1 3 1 | 12 27 1 4 | 123 192 | 78321 | -0.012216 |
| 2 1 3 1 | 13 27 1 4 | 124 192 | 78322 | 0.011267 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | 78594 | 0.026819 |
| 2 1 3 1 | 3 29 1 4 | 114 194 | 78596 | 0.016097 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | 78598 | 0.011742 |
| 2 1 3 1 | 6 29 1 4 | 117 194 | 78599 | 0.014943 |
| 2 1 3 1 | 8 29 1 4 | 119 194 | 78601 | -0.010387 |
| 2 1 3 1 | 29 45 1 5 | 140 265 | 88704 | -0.032685 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | 0.016216 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | -0.037374 |
| 2 1 3 1 | 29 47 1 5 | 140 267 | 88988 | 0.012086 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.021071 |
| 2 1 3 1 | 27 48 1 5 | 138 268 | 89128 | -0.010930 |
| 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | -0.013103 |
| 2 1 3 1 | 30 48 1 5 | 141 268 | 89131 | 0.010487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.193160
Printed all double excitations greater than 0.010372
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.6365 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.5421 %
Double Excitation Contribution : 73.4579 %
||T1||/||T2|| : 0.6011
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.209366 |
| 3 2 | 1 1 | 81 | | 0.209366 |
| 4 1 | 1 5 | 65 | | -0.388255 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.679523 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.329229 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.329229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.103038
Printed all double excitations greater than 0.171415
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 198002
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3649775943 9.9315455467
2 0.3661610233 9.9637482886
3 0.4207122283 11.4481620864
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.215082517318947
@@ 4 2 -124.213899088294511
@@ 4 3 -124.159347883313586
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9315 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7565 %
Double Excitation Contribution (+/-): 0.5956 % / 1.6480 %
||T1||/||T2|| : 6.6009
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.638653 |
| 2 3 | 2 1 | 113 | | 0.256533 |
| 3 2 | 1 1 | 81 | | 0.638653 |
| 3 2 | 2 1 | 82 | | 0.256533 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 2 1 1 5 | 157 125 | (-) 28181 | -0.007456 |
| 4 2 2 1 | 3 1 1 5 | 158 125 | (-) 28182 | 0.010099 |
| 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | 0.011831 |
| 4 2 2 1 | 9 1 1 5 | 164 125 | (-) 28188 | -0.007269 |
| 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | 0.006630 |
| 1 2 3 1 | 43 1 1 3 | 214 63 | (-) 14226 | -0.006051 |
| 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | 0.012342 |
| 1 2 3 1 | 41 1 1 5 | 212 125 | (-) 28236 | 0.007612 |
| 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | 0.006797 |
| 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | -0.012342 |
| 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | -0.006797 |
| 3 1 1 2 | 1 2 5 1 | 125 157 | (-) 35381 | -0.007612 |
| 3 1 1 2 | 1 4 3 1 | 63 159 | (-) 35771 | 0.006051 |
| 3 1 1 2 | 1 18 5 1 | 125 173 | (-) 38997 | 0.007456 |
| 3 1 1 2 | 1 19 5 1 | 125 174 | (-) 39223 | -0.010099 |
| 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | 0.011831 |
| 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | 0.006630 |
| 3 1 1 2 | 1 25 5 1 | 125 180 | (-) 40579 | -0.007269 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | 0.009917 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | -0.014324 |
| 4 1 1 1 | 8 27 1 4 | 8 192 | (-) 78206 | -0.006172 |
| 4 1 1 1 | 9 27 1 4 | 9 192 | (-) 78207 | 0.007061 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | -0.013036 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | 0.016801 |
| 4 1 1 1 | 11 27 4 4 | 59 192 | (+) 78257 | -0.015376 |
| 4 1 1 1 | 11 27 4 4 | 59 192 | (-) 78257 | 0.016959 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | 0.011312 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | -0.008333 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | -0.023193 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | 0.019309 |
| 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | -0.008063 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | -0.016398 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | 0.018041 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | 0.012415 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | -0.013376 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.019856 |
| 4 1 1 1 | 4 28 1 4 | 4 193 | (-) 78344 | 0.008656 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | -0.009345 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | 0.013513 |
| 4 1 1 1 | 7 28 1 4 | 7 193 | (+) 78347 | 0.008951 |
| 4 1 1 1 | 7 28 1 4 | 7 193 | (-) 78347 | -0.011688 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | (+) 78348 | -0.007104 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | 0.008849 |
| 4 1 1 1 | 11 29 4 4 | 59 194 | (-) 78541 | -0.006363 |
| 4 1 1 1 | 16 29 4 4 | 64 194 | (-) 78546 | 0.008034 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.009969 |
| 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | 0.006471 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.008681 |
| 4 1 1 1 | 12 34 5 4 | 76 199 | (-) 79268 | -0.006589 |
| 4 1 1 1 | 2 45 3 5 | 34 265 | (-) 88598 | 0.010099 |
| 4 1 1 1 | 7 45 3 5 | 39 265 | (-) 88603 | -0.006212 |
| 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | 0.008063 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | -0.016398 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | 0.018041 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | 0.012415 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | -0.013376 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.019856 |
| 4 1 1 1 | 6 46 4 5 | 54 266 | (-) 88760 | 0.008656 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | 0.013513 |
| 4 1 1 1 | 9 46 4 5 | 57 266 | (-) 88763 | -0.011688 |
| 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | 0.008849 |
| 4 1 1 1 | 3 48 1 5 | 3 268 | (-) 88993 | 0.008034 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | -0.010910 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | 0.013861 |
| 4 1 1 1 | 5 48 4 5 | 53 268 | (+) 89043 | -0.010658 |
| 4 1 1 1 | 5 48 4 5 | 53 268 | (-) 89043 | 0.008433 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | -0.006283 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | (-) 89045 | 0.006158 |
| 4 1 1 1 | 8 48 4 5 | 56 268 | (-) 89046 | 0.007589 |
| 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | 0.009345 |
| 4 1 1 1 | 15 53 1 5 | 15 273 | (-) 89715 | -0.006589 |
| 4 1 1 1 | 4 53 2 5 | 20 273 | (-) 89720 | -0.006040 |
| 3 1 2 1 | 15 26 1 4 | 95 191 | (-) 78151 | 0.010099 |
| 3 1 2 1 | 20 26 1 4 | 100 191 | (-) 78156 | -0.006212 |
| 3 1 2 1 | 1 34 1 4 | 81 199 | (-) 79273 | -0.006040 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | 0.009917 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | -0.014324 |
| 3 1 2 1 | 9 45 1 5 | 89 265 | (-) 88653 | -0.006172 |
| 3 1 2 1 | 10 45 1 5 | 90 265 | (-) 88654 | 0.007061 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | -0.013036 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | 0.016801 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.024592 |
| 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | 0.009823 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | 0.016891 |
| 3 1 2 1 | 8 46 1 5 | 88 266 | (-) 88794 | -0.016052 |
| 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | 0.010972 |
| 3 1 2 1 | 13 46 1 5 | 93 266 | (-) 88799 | -0.006316 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.008681 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.024592 |
| 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | 0.009823 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | 0.016891 |
| 2 1 3 1 | 7 27 1 4 | 118 192 | (-) 78316 | -0.016052 |
| 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | 0.010972 |
| 2 1 3 1 | 12 27 1 4 | 123 192 | (-) 78321 | -0.006316 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | -0.010910 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | 0.013861 |
| 2 1 3 1 | 3 29 1 4 | 114 194 | (+) 78596 | -0.010658 |
| 2 1 3 1 | 3 29 1 4 | 114 194 | (-) 78596 | 0.008433 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | -0.006283 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | (-) 78598 | 0.006158 |
| 2 1 3 1 | 6 29 1 4 | 117 194 | (-) 78599 | 0.007589 |
| 2 1 3 1 | 29 45 1 5 | 140 265 | (+) 88704 | -0.015376 |
| 2 1 3 1 | 29 45 1 5 | 140 265 | (-) 88704 | 0.016959 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | 0.011312 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | -0.008333 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | -0.023193 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | 0.019309 |
| 2 1 3 1 | 29 47 1 5 | 140 267 | (-) 88988 | -0.006363 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.009969 |
| 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | 0.006471 |
| 2 1 3 1 | 12 55 1 5 | 123 275 | (+) 90107 | -0.008951 |
| 4 2 1 2 | 2 3 3 1 | 34 278 | (+) 90444 | 0.007104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.197744
Printed all double excitations greater than 0.005991
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2991 %
Double Excitation Contribution (+/-): 0.6672 % / 6.0337 %
||T1||/||T2|| : 3.7314
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.626668 |
| 2 3 | 2 1 | 113 | | 0.251916 |
| 3 2 | 1 1 | 81 | | -0.626668 |
| 3 2 | 2 1 | 82 | | -0.251916 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.160381 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.082406 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.082406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.193183
Printed all double excitations greater than 0.051772
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.4482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 40.8373 %
Double Excitation Contribution (+/-): 1.1268 % / 58.0359 %
||T1||/||T2|| : 0.8308
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.415880 |
| 2 3 | 2 1 | 113 | | 0.158411 |
| 3 2 | 1 1 | 81 | | -0.415880 |
| 3 2 | 2 1 | 82 | | -0.158411 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.591442 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.300104 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.300104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.127808
Printed all double excitations greater than 0.153835
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 337
Number of t2 amplitudes : 118408
Total number of amplitudes in ccsd : 118745
Iter. 1: Coupled cluster RSTAR energy : -124.5800601116252579
Iter. 1: Coupled cluster CC3 energy : -124.5959645612502698
Iter. 2: Coupled cluster CC3 energy : -124.5952907151319096
Iter. 3: Coupled cluster CC3 energy : -124.5960283398160584
Iter. 4: Coupled cluster CC3 energy : -124.5963354246247121
Iter. 5: Coupled cluster CC3 energy : -124.5963032778155082
Iter. 6: Coupled cluster CC3 energy : -124.5962936923922655
Iter. 7: Coupled cluster CC3 energy : -124.5962975636246739
Iter. 8: Coupled cluster CC3 energy : -124.5962964533461133
Iter. 9: Coupled cluster CC3 energy : -124.5962964315500585
Iter. 10: Coupled cluster CC3 energy : -124.5962964407489153
CC3 energy converged to within 0.10D-07 is -124.596296440749
Final 2-norm of the CC vector function: 2.36230243D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1426384174
Total RSTAR energy: -124.5800601116
Total CC3 energy: -124.5962964407
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 118745
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.369667
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3388439857 9.2204138831
2 0.3546812840 9.6513686918
3 0.3633931809 9.8884314652
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.257452455013507
@@ 1 2 -124.241615156721096
@@ 1 3 -124.232903259833648
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9756 %
Double Excitation Contribution : 7.0244 %
||T1||/||T2|| : 3.6381
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.735433 |
| 1 1 | 2 5 | 222 | | -0.522348 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | 0.076067 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.066691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9077
Printed all single excitations greater than 0.192848
Printed all double excitations greater than 0.053007
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.0491 %
Double Excitation Contribution : 25.9509 %
||T1||/||T2|| : 1.6892
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | -0.546422 |
| 2 2 | 2 1 | 277 | | -0.229642 |
| 3 3 | 1 1 | 307 | | 0.546422 |
| 3 3 | 2 1 | 308 | | 0.229642 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | -0.202357 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | -0.197467 |
| 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | 0.202357 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.197467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9287
Printed all single excitations greater than 0.172104
Printed all double excitations greater than 0.101884
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4464 %
Double Excitation Contribution : 10.5536 %
||T1||/||T2|| : 2.9113
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.517500 |
| 1 1 | 2 5 | 222 | | 0.760119 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.085783 |
| 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | -0.070316 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | -0.134421 |
| 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | -0.070316 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | -0.134421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9481
Printed all single excitations greater than 0.189152
Printed all double excitations greater than 0.064973
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= 0.363393
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.338888 9.221614
2 0.354725 9.652570
3 0.363418 9.889102
Converged root to diff. -0.000025 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.232878627725498
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9805 %
Double Excitation Contribution : 7.0195 %
||T1||/||T2|| : 3.6395
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.735293 |
| 1 1 | 2 5 | 222 | | -0.522553 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | 0.076037 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.066677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9077
Printed all single excitations greater than 0.192853
Printed all double excitations greater than 0.052989
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.0675 %
Double Excitation Contribution : 25.9325 %
||T1||/||T2|| : 1.6900
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | -0.546499 |
| 2 2 | 2 1 | 277 | | -0.229659 |
| 3 3 | 1 1 | 307 | | 0.546499 |
| 3 3 | 2 1 | 308 | | 0.229659 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | -0.202303 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | -0.197434 |
| 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | 0.202303 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.197434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9288
Printed all single excitations greater than 0.172125
Printed all double excitations greater than 0.101848
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4495 %
Double Excitation Contribution : 10.5505 %
||T1||/||T2|| : 2.9117
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.517767 |
| 1 1 | 2 5 | 222 | | 0.759943 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.085758 |
| 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | -0.070303 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | -0.134406 |
| 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | -0.070303 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | -0.134406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9481
Printed all single excitations greater than 0.189155
Printed all double excitations greater than 0.064963
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= 0.354725
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.338951 9.223327
2 0.354793 9.654396
Converged root to diff. -0.000067 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.241503898923568
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9912 %
Double Excitation Contribution : 7.0088 %
||T1||/||T2|| : 3.6425
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.735325 |
| 1 1 | 2 5 | 222 | | -0.522577 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | 0.076010 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.066670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9078
Printed all single excitations greater than 0.192864
Printed all double excitations greater than 0.052948
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.1551 %
Double Excitation Contribution : 25.8449 %
||T1||/||T2|| : 1.6939
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | -0.546882 |
| 2 2 | 2 1 | 277 | | -0.229765 |
| 3 3 | 1 1 | 307 | | 0.546882 |
| 3 3 | 2 1 | 308 | | 0.229765 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | -0.201808 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | -0.196990 |
| 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | 0.201808 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.196990 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9289
Printed all single excitations greater than 0.172227
Printed all double excitations greater than 0.101676
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.338951
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.339067 9.226471
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.339067
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.339066 9.226455
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.257230458833916
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0119 %
Double Excitation Contribution : 6.9881 %
||T1||/||T2|| : 3.6483
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.735285 |
| 1 1 | 2 5 | 222 | | -0.522831 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | 0.075983 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.066680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9079
Printed all single excitations greater than 0.192885
Printed all double excitations greater than 0.052870
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 237153
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.353407
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2987653481 8.1298186749
2 0.3408782220 9.2757682680
3 0.3479535261 9.4682970850
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.297531092682050
@@ 1 2 -124.255418218735841
@@ 1 3 -124.248342914683732
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6364 %
Double Excitation Contribution (+/-): 0.2816 % / 1.0820 %
||T1||/||T2|| : 8.5051
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.775735 |
| 1 1 | 2 5 | 222 | | -0.422355 |
| 1 1 | 3 5 | 223 | | 0.389961 |
| 1 1 | 5 5 | 225 | | 0.203377 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.024543 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.024330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.198632
Printed all double excitations greater than 0.023355
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2470 %
Double Excitation Contribution (+/-): 0.5272 % / 1.2258 %
||T1||/||T2|| : 7.4864
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.442169 |
| 1 1 | 2 5 | 222 | | 0.720340 |
| 2 2 | 1 1 | 276 | | 0.298456 |
| 3 3 | 1 1 | 307 | | 0.298473 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.031264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9453
Printed all single excitations greater than 0.198239
Printed all double excitations greater than 0.026480
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8608 %
Double Excitation Contribution (+/-): 1.3721 % / 1.7671 %
||T1||/||T2|| : 5.5547
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.215135 |
| 1 1 | 2 5 | 222 | | 0.401468 |
| 2 2 | 1 1 | 276 | | -0.556742 |
| 2 2 | 2 1 | 277 | | -0.224496 |
| 3 3 | 1 1 | 307 | | -0.556849 |
| 3 3 | 2 1 | 308 | | -0.224541 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | 0.058406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.196836
Printed all double excitations greater than 0.035436
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= 0.347954
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.298783 8.130309
2 0.340895 9.276220
3 0.347970 9.468738
Converged root to diff. -0.000016 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.248326695983337
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6364 %
Double Excitation Contribution (+/-): 0.2816 % / 1.0820 %
||T1||/||T2|| : 8.5051
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.775734 |
| 1 1 | 2 5 | 222 | | -0.422353 |
| 1 1 | 3 5 | 223 | | 0.389961 |
| 1 1 | 5 5 | 225 | | 0.203376 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.024543 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.024330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.198632
Printed all double excitations greater than 0.023354
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2487 %
Double Excitation Contribution (+/-): 0.5263 % / 1.2250 %
||T1||/||T2|| : 7.4901
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.442201 |
| 1 1 | 2 5 | 222 | | 0.720415 |
| 2 2 | 1 1 | 276 | | 0.298371 |
| 3 3 | 1 1 | 307 | | 0.298388 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.031212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9453
Printed all single excitations greater than 0.198241
Printed all double excitations greater than 0.026467
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8634 %
Double Excitation Contribution (+/-): 1.3705 % / 1.7661 %
||T1||/||T2|| : 5.5571
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.214924 |
| 1 1 | 2 5 | 222 | | 0.401150 |
| 2 2 | 1 1 | 276 | | -0.556890 |
| 2 2 | 2 1 | 277 | | -0.224557 |
| 3 3 | 1 1 | 307 | | -0.556996 |
| 3 3 | 2 1 | 308 | | -0.224602 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | 0.058341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.196838
Printed all double excitations greater than 0.035421
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= 0.340895
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.298826 8.131482
2 0.340919 9.276870
Converged root to diff. -0.000024 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.255377720229873
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1315 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6379 %
Double Excitation Contribution (+/-): 0.2812 % / 1.0809 %
||T1||/||T2|| : 8.5098
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.775746 |
| 1 1 | 2 5 | 222 | | -0.422336 |
| 1 1 | 3 5 | 223 | | 0.389977 |
| 1 1 | 5 5 | 225 | | 0.203365 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.024533 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.024324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.198633
Printed all double excitations greater than 0.023342
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2506 %
Double Excitation Contribution (+/-): 0.5253 % / 1.2241 %
||T1||/||T2|| : 7.4942
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.442201 |
| 1 1 | 2 5 | 222 | | 0.720380 |
| 2 2 | 1 1 | 276 | | 0.298424 |
| 3 3 | 1 1 | 307 | | 0.298440 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.031150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9453
Printed all single excitations greater than 0.198243
Printed all double excitations greater than 0.026453
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.298826
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.299043 8.137377
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.299043
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.299042 8.137358
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.297254021863978
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6465 %
Double Excitation Contribution (+/-): 0.2791 % / 1.0744 %
||T1||/||T2|| : 8.5373
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.775701 |
| 1 1 | 2 5 | 222 | | -0.422222 |
| 1 1 | 3 5 | 223 | | 0.390271 |
| 1 1 | 5 5 | 225 | | 0.203329 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.024507 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.024298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.198642
Printed all double excitations greater than 0.023268
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.482193
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2243541268 6.1049863441
2 0.3990157106 10.8577698070
3 0.4650793951 12.6554541077
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.371942313924578
@@ 2 2 -124.197280730147341
@@ 2 3 -124.131217045668038
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6331 %
Double Excitation Contribution : 6.3669 %
||T1||/||T2|| : 3.8349
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.898642 |
| 2 1 | 2 5 | 126 | | 0.314003 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.069069 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.100172 |
| 1 1 2 1 | 47 21 1 4 | 202 186 | 42012 | -0.054646 |
| 3 3 2 1 | 25 10 1 4 | 105 103 | 90751 | 0.054646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.193528
Printed all double excitations greater than 0.050465
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1577 %
Double Excitation Contribution : 9.8423 %
||T1||/||T2|| : 3.0266
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | -0.326252 |
| 2 1 | 2 5 | 126 | | 0.860325 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.070338 |
| 2 1 1 1 | 24 23 3 4 | 86 188 | 42348 | 0.069707 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.150829 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.133497 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.086390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9510
Printed all single excitations greater than 0.189903
Printed all double excitations greater than 0.062745
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.3743 %
Double Excitation Contribution : 23.6257 %
||T1||/||T2|| : 1.7980
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 156 | | 0.190374 |
| 2 1 | 1 4 | 94 | | 0.751992 |
| 2 1 | 2 4 | 95 | | 0.297255 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.229274 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.131776 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | 0.114221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8792
Printed all single excitations greater than 0.174785
Printed all double excitations greater than 0.097212
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= 0.465079
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224407 6.106426
2 0.399103 10.860139
3 0.465282 12.660968
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= 0.465282
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224407 6.106412
2 0.399102 10.860116
3 0.465281 12.660938
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -124.131015525688440
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1064 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6409 %
Double Excitation Contribution : 6.3591 %
||T1||/||T2|| : 3.8374
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.898638 |
| 2 1 | 2 5 | 126 | | 0.314107 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.069018 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.100136 |
| 1 1 2 1 | 47 21 1 4 | 202 186 | 42012 | -0.054631 |
| 3 3 2 1 | 25 10 1 4 | 105 103 | 90751 | 0.054631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.193536
Printed all double excitations greater than 0.050434
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8601 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1838 %
Double Excitation Contribution : 9.8162 %
||T1||/||T2|| : 3.0310
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | -0.326500 |
| 2 1 | 2 5 | 126 | | 0.860423 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.069884 |
| 2 1 1 1 | 24 23 3 4 | 86 188 | 42348 | 0.069703 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.150691 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.133430 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.086373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9511
Printed all single excitations greater than 0.189930
Printed all double excitations greater than 0.062662
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.5661 %
Double Excitation Contribution : 23.4339 %
||T1||/||T2|| : 1.8076
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 156 | | 0.191705 |
| 2 1 | 1 4 | 94 | | 0.752807 |
| 2 1 | 2 4 | 95 | | 0.297500 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.227540 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.130575 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | 0.113168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8795
Printed all single excitations greater than 0.175004
Printed all double excitations greater than 0.096817
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= 0.399102
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224603 6.111752
2 0.399421 10.868805
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= 0.399421
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224602 6.111731
2 0.399420 10.868771
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -124.196876450102565
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6700 %
Double Excitation Contribution : 6.3300 %
||T1||/||T2|| : 3.8468
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.898621 |
| 2 1 | 2 5 | 126 | | 0.314509 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.068848 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.100000 |
| 1 1 2 1 | 47 21 1 4 | 202 186 | 42012 | -0.054563 |
| 3 3 2 1 | 25 10 1 4 | 105 103 | 90751 | 0.054563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.193567
Printed all double excitations greater than 0.050319
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2843 %
Double Excitation Contribution : 9.7157 %
||T1||/||T2|| : 3.0484
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | -0.327401 |
| 2 1 | 2 5 | 126 | | 0.860818 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.068179 |
| 2 1 1 1 | 24 23 3 4 | 86 188 | 42348 | 0.069661 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.150238 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.132977 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.086279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9515
Printed all single excitations greater than 0.190036
Printed all double excitations greater than 0.062340
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.224602
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.225070 6.124464
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.225070
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.225069 6.124438
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -124.371227491848742
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7402 %
Double Excitation Contribution : 6.2598 %
||T1||/||T2|| : 3.8697
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.898615 |
| 2 1 | 2 5 | 126 | | 0.315439 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.068457 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.099663 |
| 1 1 2 1 | 47 21 1 4 | 202 186 | 42012 | -0.054405 |
| 3 3 2 1 | 25 10 1 4 | 105 103 | 90751 | 0.054405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.193639
Printed all double excitations greater than 0.050039
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.453576
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1241696703 3.3788286052
2 0.3933969126 10.7048745360
3 0.4388508405 11.9417388308
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.472126770468165
@@ 2 2 -124.202899528139994
@@ 2 3 -124.157445600281179
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3262 %
Double Excitation Contribution (+/-): 0.1045 % / 0.5693 %
||T1||/||T2|| : 12.1414
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.881695 |
| 2 1 | 2 5 | 126 | | 0.443637 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.025435 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.022525 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.199325
Printed all double excitations greater than 0.016417
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3211 %
Double Excitation Contribution (+/-): 0.2600 % / 1.4189 %
||T1||/||T2|| : 7.6527
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | -0.446850 |
| 2 1 | 2 5 | 126 | | 0.859664 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.034431 |
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.052866 |
| 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.037401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.198314
Printed all double excitations greater than 0.025914
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1090 %
Double Excitation Contribution (+/-): 2.2018 % / 6.6892 %
||T1||/||T2|| : 3.2011
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.847819 |
| 2 1 | 2 4 | 95 | | 0.386441 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | 0.095186 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.115507 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.113077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9504
Printed all single excitations greater than 0.190902
Printed all double excitations greater than 0.059636
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= 0.438851
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.124187 3.379302
2 0.393459 10.706575
3 0.439057 11.947342
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= 0.439057
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.124187 3.379297
2 0.393459 10.706561
3 0.439057 11.947356
Converged root to diff. -0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -124.157239156860754
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3266 %
Double Excitation Contribution (+/-): 0.1044 % / 0.5690 %
||T1||/||T2|| : 12.1454
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.881674 |
| 2 1 | 2 5 | 126 | | 0.443680 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.025440 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.022531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.199326
Printed all double excitations greater than 0.016412
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3243 %
Double Excitation Contribution (+/-): 0.2593 % / 1.4164 %
||T1||/||T2|| : 7.6600
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | -0.446986 |
| 2 1 | 2 5 | 126 | | 0.859575 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.034370 |
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.052863 |
| 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.037402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.198317
Printed all double excitations greater than 0.025890
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3046 %
Double Excitation Contribution (+/-): 2.1442 % / 6.5512 %
||T1||/||T2|| : 3.2404
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.848640 |
| 2 1 | 2 4 | 95 | | 0.386846 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | 0.093230 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.113618 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.110844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9506
Printed all single excitations greater than 0.191107
Printed all double excitations greater than 0.058976
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= 0.393459
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.124257 3.381207
2 0.393666 10.712200
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= 0.393666
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.124257 3.381203
2 0.393666 10.712187
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 -124.202630784804128
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3299 %
Double Excitation Contribution (+/-): 0.1038 % / 0.5663 %
||T1||/||T2|| : 12.1748
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.881605 |
| 2 1 | 2 5 | 126 | | 0.443834 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.025390 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.022499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.199329
Printed all double excitations greater than 0.016372
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3380 %
Double Excitation Contribution (+/-): 0.2566 % / 1.4054 %
||T1||/||T2|| : 7.6921
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | -0.447386 |
| 2 1 | 2 5 | 126 | | 0.859369 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.033971 |
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.052756 |
| 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.037362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.198331
Printed all double excitations greater than 0.025784
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.124257
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.124608 3.390755
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.124608
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.124608 3.390749
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 -124.471688688195485
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3454 %
Double Excitation Contribution (+/-): 0.1010 % / 0.5537 %
||T1||/||T2|| : 12.3191
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.881262 |
| 2 1 | 2 5 | 126 | | 0.444599 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.025167 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.022352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.199344
Printed all double excitations greater than 0.016182
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.482193
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2243541268 6.1049863441
2 0.3990157106 10.8577698070
3 0.4650793951 12.6554541077
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.371942313924563
@@ 3 2 -124.197280730147412
@@ 3 3 -124.131217045668024
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6331 %
Double Excitation Contribution : 6.3669 %
||T1||/||T2|| : 3.8349
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.898642 |
| 3 1 | 2 5 | 126 | | 0.314003 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.069069 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.100172 |
| 1 1 3 1 | 31 21 1 4 | 202 186 | 42012 | 0.054646 |
| 3 2 2 1 | 25 10 1 4 | 105 103 | 90751 | 0.054646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.193528
Printed all double excitations greater than 0.050465
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1577 %
Double Excitation Contribution : 9.8423 %
||T1||/||T2|| : 3.0266
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | -0.326252 |
| 3 1 | 2 5 | 126 | | 0.860325 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.070338 |
| 3 1 1 1 | 24 23 3 4 | 86 188 | 42348 | 0.069707 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.150829 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.133497 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.086390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9510
Printed all single excitations greater than 0.189903
Printed all double excitations greater than 0.062745
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.3743 %
Double Excitation Contribution : 23.6257 %
||T1||/||T2|| : 1.7980
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 172 | | 0.190374 |
| 3 1 | 1 4 | 94 | | 0.751992 |
| 3 1 | 2 4 | 95 | | 0.297255 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.131776 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.229274 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | 0.114221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8792
Printed all single excitations greater than 0.174785
Printed all double excitations greater than 0.097212
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= 0.465079
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224407 6.106426
2 0.399103 10.860139
3 0.465282 12.660968
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= 0.465282
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224407 6.106412
2 0.399102 10.860116
3 0.465281 12.660938
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -124.131015525688426
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1064 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6409 %
Double Excitation Contribution : 6.3591 %
||T1||/||T2|| : 3.8374
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.898638 |
| 3 1 | 2 5 | 126 | | 0.314107 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.069018 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.100136 |
| 1 1 3 1 | 31 21 1 4 | 202 186 | 42012 | 0.054631 |
| 3 2 2 1 | 25 10 1 4 | 105 103 | 90751 | 0.054631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.193536
Printed all double excitations greater than 0.050434
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8601 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1838 %
Double Excitation Contribution : 9.8162 %
||T1||/||T2|| : 3.0310
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | -0.326500 |
| 3 1 | 2 5 | 126 | | 0.860423 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.069884 |
| 3 1 1 1 | 24 23 3 4 | 86 188 | 42348 | 0.069703 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.150691 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.133430 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.086373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9511
Printed all single excitations greater than 0.189930
Printed all double excitations greater than 0.062662
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.5661 %
Double Excitation Contribution : 23.4339 %
||T1||/||T2|| : 1.8076
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 172 | | 0.191705 |
| 3 1 | 1 4 | 94 | | 0.752807 |
| 3 1 | 2 4 | 95 | | 0.297500 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.130575 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.227540 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | 0.113168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8795
Printed all single excitations greater than 0.175004
Printed all double excitations greater than 0.096817
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= 0.399102
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224603 6.111752
2 0.399421 10.868805
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= 0.399421
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224602 6.111731
2 0.399420 10.868771
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -124.196876450102621
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6700 %
Double Excitation Contribution : 6.3300 %
||T1||/||T2|| : 3.8468
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.898621 |
| 3 1 | 2 5 | 126 | | 0.314509 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.068848 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.100000 |
| 1 1 3 1 | 31 21 1 4 | 202 186 | 42012 | 0.054563 |
| 3 2 2 1 | 25 10 1 4 | 105 103 | 90751 | 0.054563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.193567
Printed all double excitations greater than 0.050319
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2843 %
Double Excitation Contribution : 9.7157 %
||T1||/||T2|| : 3.0484
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | -0.327401 |
| 3 1 | 2 5 | 126 | | 0.860818 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.068179 |
| 3 1 1 1 | 24 23 3 4 | 86 188 | 42348 | 0.069661 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.150238 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.132977 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.086279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9515
Printed all single excitations greater than 0.190036
Printed all double excitations greater than 0.062340
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.224602
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.225070 6.124464
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.225070
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.225069 6.124438
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -124.371227491848714
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7402 %
Double Excitation Contribution : 6.2598 %
||T1||/||T2|| : 3.8697
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.898615 |
| 3 1 | 2 5 | 126 | | 0.315439 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.068457 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.099663 |
| 1 1 3 1 | 31 21 1 4 | 202 186 | 42012 | 0.054405 |
| 3 2 2 1 | 25 10 1 4 | 105 103 | 90751 | 0.054405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.193639
Printed all double excitations greater than 0.050039
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.453576
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1241696703 3.3788286052
2 0.3933969126 10.7048745360
3 0.4388508405 11.9417388308
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.472126770468151
@@ 3 2 -124.202899528140051
@@ 3 3 -124.157445600281164
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3262 %
Double Excitation Contribution (+/-): 0.1045 % / 0.5693 %
||T1||/||T2|| : 12.1414
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.881695 |
| 3 1 | 2 5 | 126 | | 0.443637 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.025435 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.022525 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.199325
Printed all double excitations greater than 0.016417
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3211 %
Double Excitation Contribution (+/-): 0.2600 % / 1.4189 %
||T1||/||T2|| : 7.6527
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | -0.446850 |
| 3 1 | 2 5 | 126 | | 0.859664 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.034431 |
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.052866 |
| 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.037401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.198314
Printed all double excitations greater than 0.025914
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1090 %
Double Excitation Contribution (+/-): 2.2018 % / 6.6892 %
||T1||/||T2|| : 3.2011
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.847819 |
| 3 1 | 2 4 | 95 | | 0.386441 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.115507 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | -0.095186 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.113077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9504
Printed all single excitations greater than 0.190902
Printed all double excitations greater than 0.059636
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= 0.438851
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.124187 3.379302
2 0.393459 10.706575
3 0.439057 11.947342
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= 0.439057
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.124187 3.379297
2 0.393459 10.706561
3 0.439057 11.947356
Converged root to diff. -0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -124.157239156860740
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3266 %
Double Excitation Contribution (+/-): 0.1044 % / 0.5690 %
||T1||/||T2|| : 12.1454
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.881674 |
| 3 1 | 2 5 | 126 | | 0.443680 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.025440 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.022531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.199326
Printed all double excitations greater than 0.016412
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3243 %
Double Excitation Contribution (+/-): 0.2593 % / 1.4164 %
||T1||/||T2|| : 7.6600
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | -0.446986 |
| 3 1 | 2 5 | 126 | | 0.859575 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.034370 |
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.052863 |
| 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.037402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.198317
Printed all double excitations greater than 0.025890
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3046 %
Double Excitation Contribution (+/-): 2.1442 % / 6.5512 %
||T1||/||T2|| : 3.2404
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.848640 |
| 3 1 | 2 4 | 95 | | 0.386846 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.113618 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | -0.093230 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.110844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9506
Printed all single excitations greater than 0.191107
Printed all double excitations greater than 0.058976
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= 0.393459
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.124257 3.381207
2 0.393666 10.712200
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= 0.393666
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.124257 3.381203
2 0.393666 10.712187
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 -124.202630784804185
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3299 %
Double Excitation Contribution (+/-): 0.1038 % / 0.5663 %
||T1||/||T2|| : 12.1748
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.881605 |
| 3 1 | 2 5 | 126 | | 0.443834 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.025390 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.022499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.199329
Printed all double excitations greater than 0.016372
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3380 %
Double Excitation Contribution (+/-): 0.2566 % / 1.4054 %
||T1||/||T2|| : 7.6921
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | -0.447386 |
| 3 1 | 2 5 | 126 | | 0.859369 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.033971 |
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.052756 |
| 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.037362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.198331
Printed all double excitations greater than 0.025784
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.124257
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.124608 3.390755
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.124608
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.124608 3.390749
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 -124.471688688195471
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3454 %
Double Excitation Contribution (+/-): 0.1010 % / 0.5537 %
||T1||/||T2|| : 12.3191
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.881262 |
| 3 1 | 2 5 | 126 | | 0.444599 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.025167 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.022352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.199344
Printed all double excitations greater than 0.016182
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 99072
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.427633
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3542243619 9.6389352089
2 0.3649897307 9.9318757949
3 0.3937295280 10.7139254601
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.242072078823981
@@ 4 2 -124.231306710045587
@@ 4 3 -124.202566912790942
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 66.9244 %
Double Excitation Contribution : 33.0756 %
||T1||/||T2|| : 1.4225
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.519224 |
| 2 3 | 2 1 | 113 | | 0.218404 |
| 3 2 | 1 1 | 81 | | 0.519224 |
| 3 2 | 2 1 | 82 | | 0.218404 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.390285 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.190261 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.190261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9270
Printed all single excitations greater than 0.163615
Printed all double excitations greater than 0.115023
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.1703 %
Double Excitation Contribution : 11.8297 %
||T1||/||T2|| : 2.7301
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.606122 |
| 2 3 | 2 1 | 113 | | 0.252578 |
| 3 2 | 1 1 | 81 | | -0.606122 |
| 3 2 | 2 1 | 82 | | -0.252578 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.080839 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.080839 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.080839 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.080839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9426
Printed all single excitations greater than 0.187798
Printed all double excitations greater than 0.068789
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.9766 %
Double Excitation Contribution : 69.0234 %
||T1||/||T2|| : 0.6699
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.309088 |
| 2 3 | 2 1 | 113 | | 0.126883 |
| 3 2 | 1 1 | 81 | | 0.309088 |
| 3 2 | 2 1 | 82 | | 0.126883 |
| 4 1 | 1 5 | 65 | | -0.270804 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.649514 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.309485 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.309485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.111313
Printed all double excitations greater than 0.166161
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= 0.393730
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.354497 9.646352
2 0.365180 9.937049
3 0.394138 10.725048
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= 0.394138
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.354494 9.646282
2 0.365178 9.937006
3 0.394134 10.724919
Converged root to diff. 0.000005 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -124.202162899652976
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 67.2405 %
Double Excitation Contribution : 32.7595 %
||T1||/||T2|| : 1.4327
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.520589 |
| 2 3 | 2 1 | 113 | | 0.218876 |
| 3 2 | 1 1 | 81 | | 0.520589 |
| 3 2 | 2 1 | 82 | | 0.218876 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.387978 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.189234 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.189234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9274
Printed all single excitations greater than 0.164001
Printed all double excitations greater than 0.114472
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2803 %
Double Excitation Contribution : 11.7197 %
||T1||/||T2|| : 2.7446
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.606541 |
| 2 3 | 2 1 | 113 | | 0.252631 |
| 3 2 | 1 1 | 81 | | -0.606541 |
| 3 2 | 2 1 | 82 | | -0.252631 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.080179 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.080179 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.080179 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.080179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9429
Printed all single excitations greater than 0.187915
Printed all double excitations greater than 0.068468
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.8677 %
Double Excitation Contribution : 69.1323 %
||T1||/||T2|| : 0.6682
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.307901 |
| 2 3 | 2 1 | 113 | | 0.126285 |
| 3 2 | 1 1 | 81 | | 0.307901 |
| 3 2 | 2 1 | 82 | | 0.126285 |
| 4 1 | 1 5 | 65 | | -0.272024 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.650338 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.310036 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.310036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.111117
Printed all double excitations greater than 0.166292
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= 0.365178
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.354714 9.652247
2 0.365333 9.941220
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= 0.365333
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.354713 9.652221
2 0.365333 9.941204
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.230963901523637
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 67.5039 %
Double Excitation Contribution : 32.4961 %
||T1||/||T2|| : 1.4413
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.521738 |
| 2 3 | 2 1 | 113 | | 0.219237 |
| 3 2 | 1 1 | 81 | | 0.521738 |
| 3 2 | 2 1 | 82 | | 0.219237 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.386018 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.188372 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.188372 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9276
Printed all single excitations greater than 0.164321
Printed all double excitations greater than 0.114011
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9412 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.3693 %
Double Excitation Contribution : 11.6307 %
||T1||/||T2|| : 2.7564
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.606890 |
| 2 3 | 2 1 | 113 | | 0.252649 |
| 3 2 | 1 1 | 81 | | -0.606890 |
| 3 2 | 2 1 | 82 | | -0.252649 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.079650 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.079650 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.079650 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.079650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9432
Printed all single excitations greater than 0.188010
Printed all double excitations greater than 0.068208
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.354713
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.354799 9.654568
Converged root to diff. -0.000086 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.241497586099328
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 67.5639 %
Double Excitation Contribution : 32.4361 %
||T1||/||T2|| : 1.4433
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.521991 |
| 2 3 | 2 1 | 113 | | 0.219308 |
| 3 2 | 1 1 | 81 | | 0.521991 |
| 3 2 | 2 1 | 82 | | 0.219308 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.385663 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.188226 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.188226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9278
Printed all single excitations greater than 0.164394
Printed all double excitations greater than 0.113905
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 198002
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.420712
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3473152225 9.4509279601
2 0.3565812005 9.7030680501
3 0.3806303487 10.3574786616
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.248981218296166
@@ 4 2 -124.239715240201434
@@ 4 3 -124.215666092005449
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.2007 %
Double Excitation Contribution (+/-): 1.5624 % / 23.2369 %
||T1||/||T2|| : 1.7414
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.559782 |
| 2 3 | 2 1 | 113 | | 0.233649 |
| 3 2 | 1 1 | 81 | | -0.559782 |
| 3 2 | 2 1 | 82 | | -0.233649 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.355071 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.180391 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.180391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.173437
Printed all double excitations greater than 0.099598
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9834 %
Double Excitation Contribution (+/-): 1.0275 % / 2.9891 %
||T1||/||T2|| : 4.8884
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.629815 |
| 2 3 | 2 1 | 113 | | 0.261738 |
| 3 2 | 1 1 | 81 | | 0.629815 |
| 3 2 | 2 1 | 82 | | 0.261738 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.040633 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.040633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.195942
Printed all double excitations greater than 0.040083
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.7100 %
Double Excitation Contribution (+/-): 1.4325 % / 21.8576 %
||T1||/||T2|| : 1.8149
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.565621 |
| 2 3 | 2 1 | 113 | | 0.232962 |
| 3 2 | 1 1 | 81 | | -0.565621 |
| 3 2 | 2 1 | 82 | | -0.232962 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.337192 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.169685 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.169685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.175168
Printed all double excitations greater than 0.096519
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= 0.380630
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.347772 9.463350
2 0.356754 9.707777
3 0.381133 10.371148
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= 0.381133
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.347769 9.463280
2 0.356758 9.707873
3 0.381130 10.371063
Converged root to diff. 0.000003 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -124.215166868466838
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.7836 %
Double Excitation Contribution (+/-): 1.5336 % / 22.6828 %
||T1||/||T2|| : 1.7690
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.561986 |
| 2 3 | 2 1 | 113 | | 0.234447 |
| 3 2 | 1 1 | 81 | | -0.561986 |
| 3 2 | 2 1 | 82 | | -0.234447 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.350382 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.178088 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.178088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.174108
Printed all double excitations greater than 0.098420
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0284 %
Double Excitation Contribution (+/-): 1.0174 % / 2.9542 %
||T1||/||T2|| : 4.9172
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.630016 |
| 2 3 | 2 1 | 113 | | 0.261674 |
| 3 2 | 1 1 | 81 | | 0.630016 |
| 3 2 | 2 1 | 82 | | 0.261674 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.040213 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.040213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.195988
Printed all double excitations greater than 0.039858
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.3380 %
Double Excitation Contribution (+/-): 1.4251 % / 22.2370 %
||T1||/||T2|| : 1.7962
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.564316 |
| 2 3 | 2 1 | 113 | | 0.232208 |
| 3 2 | 1 1 | 81 | | -0.564316 |
| 3 2 | 2 1 | 82 | | -0.232208 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.341115 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.171720 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.171720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.174743
Printed all double excitations greater than 0.097287
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= 0.356758
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.348029 9.470361
2 0.356845 9.710238
Converged root to diff. -0.000087 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.239451738787551
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.1359 %
Double Excitation Contribution (+/-): 1.5169 % / 22.3471 %
||T1||/||T2|| : 1.7862
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.563323 |
| 2 3 | 2 1 | 113 | | 0.234912 |
| 3 2 | 1 1 | 81 | | -0.563323 |
| 3 2 | 2 1 | 82 | | -0.234912 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.347500 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.176674 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.176674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.174512
Printed all double excitations greater than 0.097702
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7102 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0538 %
Double Excitation Contribution (+/-): 1.0120 % / 2.9342 %
||T1||/||T2|| : 4.9336
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.630129 |
| 2 3 | 2 1 | 113 | | 0.261643 |
| 3 2 | 1 1 | 81 | | 0.630129 |
| 3 2 | 2 1 | 82 | | 0.261643 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.039970 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.039970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.196014
Printed all double excitations greater than 0.039730
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.348029
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.348121 9.472866
Converged root to diff. -0.000092 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.248175002808537
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.2571 %
Double Excitation Contribution (+/-): 1.5110 % / 22.2319 %
||T1||/||T2|| : 1.7921
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.563790 |
| 2 3 | 2 1 | 113 | | 0.235052 |
| 3 2 | 1 1 | 81 | | -0.563790 |
| 3 2 | 2 1 | 82 | | -0.235052 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.346511 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.176188 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.176188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.174651
Printed all double excitations greater than 0.097453
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -124.1426384174
Total MP2 energy: -124.5691939430
Total CC2 energy: -124.5765789209
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3412195 | 9.28506 | 74889.025 | 95.91 |
| ^1A1 | 2 | 0.3572790 | 9.72206 | 78413.684 | 93.01 |
| ^1A1 | 3 | 0.3684513 | 10.02607 | 80865.706 | 96.54 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2990504 | 8.13758 | 65633.974 | 99.34 |
| ^3A1 | 2 | 0.3370041 | 9.17035 | 73963.853 | 98.56 |
| ^3A1 | 3 | 0.3429235 | 9.33142 | 75263.000 | 98.30 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2254123 | 6.13378 | 49472.283 | 96.82 |
| ^1B1 | 2 | 0.4038385 | 10.98900 | 88632.307 | 96.57 |
| ^1B1 | 3 | 0.4711864 | 12.82164 | 103413.470 | 92.86 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1173381 | 3.19293 | 25752.726 | 99.66 |
| ^3B1 | 2 | 0.3939609 | 10.72022 | 86464.417 | 99.22 |
| ^3B1 | 3 | 0.4434593 | 12.06714 | 97328.056 | 97.59 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2254123 | 6.13378 | 49472.283 | 96.82 |
| ^1B2 | 2 | 0.4038385 | 10.98900 | 88632.307 | 96.57 |
| ^1B2 | 3 | 0.4711864 | 12.82164 | 103413.470 | 92.86 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1173381 | 3.19293 | 25752.726 | 99.66 |
| ^3B2 | 2 | 0.3939609 | 10.72022 | 86464.417 | 99.22 |
| ^3B2 | 3 | 0.4434593 | 12.06714 | 97328.056 | 97.59 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3572781 | 9.72203 | 78413.473 | 91.79 |
| ^1A2 | 2 | 0.3580211 | 9.74225 | 78576.555 | 92.38 |
| ^1A2 | 3 | 0.5301560 | 14.42628 | 116355.782 | 95.17 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3501439 | 9.52790 | 76847.703 | 97.46 |
| ^3A2 | 2 | 0.3575424 | 9.72922 | 78471.494 | 97.22 |
| ^3A2 | 3 | 0.5238417 | 14.25446 | 114969.957 | 99.37 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.2353594146
2 ^1A1 -124.2192998847
3 ^1A1 -124.2081276516
1 ^3A1 -124.2775285284
2 ^3A1 -124.2395748052
3 ^3A1 -124.2336554554
1 ^1B1 -124.3511666123
2 ^1B1 -124.1727404100
3 ^1B1 -124.1053924770
1 ^3B1 -124.4592408668
2 ^3B1 -124.1826180481
3 ^3B1 -124.1331196664
1 ^1B2 -124.3511666123
2 ^1B2 -124.1727404100
3 ^1B2 -124.1053924770
1 ^3B2 -124.4592408668
2 ^3B2 -124.1826180481
3 ^3B2 -124.1331196664
1 ^1A2 -124.2193008474
2 ^1A2 -124.2185577883
3 ^1A2 -124.0464229663
1 ^3A2 -124.2264350199
2 ^3A2 -124.2190364850
3 ^3A2 -124.0527372487
Total SCF energy: -124.1426384174
Total RSTAR energy: -124.5765789209
Total CCSD energy: -124.5800601116
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3486790 | 9.48804 | 76526.192 | 94.97 |
| ^1A1 | 2 | 0.3683875 | 10.02433 | 80851.707 | 86.38 |
| ^1A1 | 3 | 0.3696673 | 10.05916 | 81132.603 | 92.46 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3055265 | 8.31380 | 67055.313 | 99.01 |
| ^3A1 | 2 | 0.3454201 | 9.39936 | 75810.944 | 98.91 |
| ^3A1 | 3 | 0.3534068 | 9.61669 | 77563.823 | 97.99 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2269198 | 6.17480 | 49803.150 | 94.65 |
| ^1B1 | 2 | 0.4059376 | 11.04612 | 89092.999 | 92.72 |
| ^1B1 | 3 | 0.4821927 | 13.12113 | 105829.058 | 90.08 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1233771 | 3.35726 | 27078.140 | 99.48 |
| ^3B1 | 2 | 0.3993901 | 10.86796 | 87655.998 | 98.77 |
| ^3B1 | 3 | 0.4535764 | 12.34244 | 99548.509 | 97.49 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2269198 | 6.17480 | 49803.150 | 94.65 |
| ^1B2 | 2 | 0.4059376 | 11.04612 | 89092.999 | 92.72 |
| ^1B2 | 3 | 0.4821927 | 13.12113 | 105829.058 | 90.08 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1233771 | 3.35726 | 27078.140 | 99.48 |
| ^3B2 | 2 | 0.3993901 | 10.86796 | 87655.998 | 98.77 |
| ^3B2 | 3 | 0.4535764 | 12.34244 | 99548.509 | 97.49 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3683882 | 10.02435 | 80851.873 | 82.90 |
| ^1A2 | 2 | 0.3755518 | 10.21928 | 82424.081 | 93.28 |
| ^1A2 | 3 | 0.4276335 | 11.63650 | 93854.698 | 26.54 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3649776 | 9.93155 | 80103.322 | 97.76 |
| ^3A2 | 2 | 0.3661610 | 9.96375 | 80363.055 | 93.30 |
| ^3A2 | 3 | 0.4207122 | 11.44816 | 92335.660 | 40.84 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.2313811225
2 ^1A1 -124.2116726264
3 ^1A1 -124.2103927690
1 ^3A1 -124.2745336210
2 ^3A1 -124.2346400321
3 ^3A1 -124.2266533279
1 ^1B1 -124.3531402618
2 ^1B1 -124.1741225360
3 ^1B1 -124.0978674392
1 ^3B1 -124.4566830263
2 ^3B1 -124.1806699929
3 ^3B1 -124.1264837263
1 ^1B2 -124.3531402618
2 ^1B2 -124.1741225360
3 ^1B2 -124.0978674392
1 ^3B2 -124.4566830263
2 ^3B2 -124.1806699929
3 ^3B2 -124.1264837263
1 ^1A2 -124.2116718673
2 ^1A2 -124.2045083605
3 ^1A2 -124.1524266406
1 ^3A2 -124.2150825173
2 ^3A2 -124.2138990883
3 ^3A2 -124.1593478833
Total SCF energy: -124.1426384174
Total RSTAR energy: -124.5800601116
Total CC3 energy: -124.5962964407
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3390660 | 9.22645 | 74416.381 | 93.01 |
| ^1A1 | 2 | 0.3547925 | 9.65440 | 77867.962 | 74.16 |
| ^1A1 | 3 | 0.3634178 | 9.88910 | 79760.990 | 89.45 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2990424 | 8.13736 | 65632.224 | 98.65 |
| ^3A1 | 2 | 0.3409187 | 9.27687 | 74823.010 | 98.25 |
| ^3A1 | 3 | 0.3479697 | 9.46874 | 76370.531 | 96.86 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2250689 | 6.12444 | 49396.924 | 93.74 |
| ^1B1 | 2 | 0.3994200 | 10.86877 | 87662.554 | 90.28 |
| ^1B1 | 3 | 0.4652809 | 12.66094 | 102117.356 | 76.57 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1246078 | 3.39075 | 27348.240 | 99.35 |
| ^3B1 | 2 | 0.3936657 | 10.71219 | 86399.624 | 98.34 |
| ^3B1 | 3 | 0.4390573 | 11.94736 | 96361.935 | 91.30 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2250689 | 6.12444 | 49396.924 | 93.74 |
| ^1B2 | 2 | 0.3994200 | 10.86877 | 87662.554 | 90.28 |
| ^1B2 | 3 | 0.4652809 | 12.66094 | 102117.356 | 76.57 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1246078 | 3.39075 | 27348.240 | 99.35 |
| ^3B2 | 2 | 0.3936657 | 10.71219 | 86399.624 | 98.34 |
| ^3B2 | 3 | 0.4390573 | 11.94736 | 96361.935 | 91.30 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3547989 | 9.65457 | 77869.347 | 67.56 |
| ^1A2 | 2 | 0.3653325 | 9.94120 | 80181.224 | 88.37 |
| ^1A2 | 3 | 0.3941335 | 10.72492 | 86502.313 | 30.87 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3481214 | 9.47287 | 76403.824 | 76.26 |
| ^3A2 | 2 | 0.3568447 | 9.71024 | 78318.359 | 96.05 |
| ^3A2 | 3 | 0.3811296 | 10.37106 | 83648.272 | 76.34 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.2572304588
2 ^1A1 -124.2415038989
3 ^1A1 -124.2328786277
1 ^3A1 -124.2972540219
2 ^3A1 -124.2553777202
3 ^3A1 -124.2483266960
1 ^1B1 -124.3712274918
2 ^1B1 -124.1968764501
3 ^1B1 -124.1310155257
1 ^3B1 -124.4716886882
2 ^3B1 -124.2026307848
3 ^3B1 -124.1572391569
1 ^1B2 -124.3712274918
2 ^1B2 -124.1968764501
3 ^1B2 -124.1310155257
1 ^3B2 -124.4716886882
2 ^3B2 -124.2026307848
3 ^3B2 -124.1572391569
1 ^1A2 -124.2414975861
2 ^1A2 -124.2309639015
3 ^1A2 -124.2021628997
1 ^3A2 -124.2481750028
2 ^3A2 -124.2394517388
3 ^3A2 -124.2151668685
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 126954.552 32088.244
Date and time (Linux) : Wed Jan 22 18:38:17 2020
Host name : nazare086.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 35 hours 16 minutes 1 second
Total wall time used in DALTON: 8 hours 54 minutes 52 seconds
Date and time (Linux) : Wed Jan 22 18:38:17 2020
Host name : nazare086.cluster
Reference in New Issue Copy Permalink