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Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Jan 22 16:08:41 2020
Host name : nazare034.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/CO/QZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=6.0 Atoms=1
C 0.0000000 0.0000000000 0.000
Charge=8.0 Atoms=1
O 0.00000000 0.0000000000 2.900
*******************************************************************
*********** 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: 6.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 6 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
Atomic type no. 2
--------------------
Nuclear charge: 8.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 8 :
"/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
----------------------------
8 : 0.00000000 0.00000000 1.24308290 Isotope 1
6 : 0.00000000 0.00000000 -1.65691710 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
---------------
C 12.000000
O 15.994915
Total mass: 27.994915 amu
Natural abundance: 98.663 %
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
----------------------------------------------------------------------
C 1 6.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
O 1 8.0000 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
C : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.6569171044
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.2430828956
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 C z 3
2 O z 6
Symmetry B1 ( 2)
3 C x 1
4 O x 4
Symmetry B2 ( 3)
5 C y 2
6 O y 5
Interatomic separations (in Angstrom):
--------------------------------------
C O
------ ------
C : 0.000000
O : 1.534614 0.000000
Max interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr)
between atoms 2 and 1, "O " and "C ".
Min YX interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: O C 1.534614
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 16.146645 0.000000 1.000000 0.000000
IC 16.146645 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 31299.32 MHz ( 1.044033 cm-1)
@ Nuclear repulsion energy : 16.551724137931 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 60 32 32 16
Symmetry A1 ( 1)
1 C s 1
2 C s 2
3 C s 3
4 C s 4
5 C s 5
6 C pz 8
7 C pz 11
8 C pz 14
9 C pz 17
10 C dxx 18
11 C dyy 21
12 C dzz 23
13 C dxx 24
14 C dyy 27
15 C dzz 29
16 C dxx 30
17 C dyy 33
18 C dzz 35
19 C fxxz 38
20 C fyyz 43
21 C fzzz 45
22 C fxxz 48
23 C fyyz 53
24 C fzzz 55
25 C g500 56
26 C g500 59
27 C g500 61
28 C g500 66
29 C g500 68
30 C g500 70
31 O s 71
32 O s 72
33 O s 73
34 O s 74
35 O s 75
36 O pz 78
37 O pz 81
38 O pz 84
39 O pz 87
40 O dxx 88
41 O dyy 91
42 O dzz 93
43 O dxx 94
44 O dyy 97
45 O dzz 99
46 O dxx 100
47 O dyy 103
48 O dzz 105
49 O fxxz 108
50 O fyyz 113
51 O fzzz 115
52 O fxxz 118
53 O fyyz 123
54 O fzzz 125
55 O g500 126
56 O g500 129
57 O g500 131
58 O g500 136
59 O g500 138
60 O g500 140
Symmetry B1 ( 2)
61 C px 6
62 C px 9
63 C px 12
64 C px 15
65 C dxz 20
66 C dxz 26
67 C dxz 32
68 C fxxx 36
69 C fxyy 39
70 C fxzz 41
71 C fxxx 46
72 C fxyy 49
73 C fxzz 51
74 C g500 58
75 C g500 63
76 C g500 65
77 O px 76
78 O px 79
79 O px 82
80 O px 85
81 O dxz 90
82 O dxz 96
83 O dxz 102
84 O fxxx 106
85 O fxyy 109
86 O fxzz 111
87 O fxxx 116
88 O fxyy 119
89 O fxzz 121
90 O g500 128
91 O g500 133
92 O g500 135
Symmetry B2 ( 3)
93 C py 7
94 C py 10
95 C py 13
96 C py 16
97 C dyz 22
98 C dyz 28
99 C dyz 34
100 C fxxy 37
101 C fyyy 42
102 C fyzz 44
103 C fxxy 47
104 C fyyy 52
105 C fyzz 54
106 C g500 60
107 C g500 67
108 C g500 69
109 O py 77
110 O py 80
111 O py 83
112 O py 86
113 O dyz 92
114 O dyz 98
115 O dyz 104
116 O fxxy 107
117 O fyyy 112
118 O fyzz 114
119 O fxxy 117
120 O fyyy 122
121 O fyzz 124
122 O g500 130
123 O g500 137
124 O g500 139
Symmetry A2 ( 4)
125 C dxy 19
126 C dxy 25
127 C dxy 31
128 C fxyz 40
129 C fxyz 50
130 C g500 57
131 C g500 62
132 C g500 64
133 O dxy 89
134 O dxy 95
135 O dxy 101
136 O fxyz 110
137 O fxyz 120
138 O g500 127
139 O g500 132
140 O 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 0.00316054 0.00803329 0.02679616
Time used in DERHAM is 0.12 seconds
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% )
HERMIT - Megabytes written: 133.668
Time used in TWOINT is 4.28 seconds
Total CPU time used in HERMIT: 4.59 seconds
Total wall time used in HERMIT: 1.18 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-20.682052 -11.340123 -1.412909 -0.805265 -0.516185
-0.248366
Huckel EWMO eigenvalues for symmetry : 2
-0.658336 -0.364764
Huckel EWMO eigenvalues for symmetry : 3
-0.658336 -0.364764
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 16:08:42 2020
Host name : nazare034.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 140 | 60 32 32 16
@ Number of basis functions 140 | 60 32 32 16
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 1.17 seconds
WALL time used in FORMSUP is 0.59 seconds
@ 1 -112.353219199 2.10D+00 -1.12D+02 5 1 1 0
Virial theorem: -V/T = 1.998365
@ MULPOP C 0.88; O -0.88;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -112.430151021 1.71D+00 -7.69D-02 5 1 1 0
Virial theorem: -V/T = 2.021016
@ MULPOP C -0.07; O 0.07;
2 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 3 -112.567969882 2.02D-01 -1.38D-01 5 1 1 0
Virial theorem: -V/T = 2.007480
@ MULPOP C 0.41; O -0.41;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -112.571264601 9.28D-02 -3.29D-03 5 1 1 0
Virial theorem: -V/T = 2.008627
@ MULPOP C 0.44; O -0.44;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -112.572560840 4.42D-02 -1.30D-03 5 1 1 0
Virial theorem: -V/T = 2.008672
@ MULPOP C 0.43; O -0.43;
5 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 6 -112.573248748 2.37D-02 -6.88D-04 5 1 1 0
Virial theorem: -V/T = 2.008592
@ MULPOP C 0.43; O -0.43;
6 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 7 -112.573437217 2.70D-03 -1.88D-04 5 1 1 0
Virial theorem: -V/T = 2.008560
@ MULPOP C 0.44; O -0.44;
-----------------------------------------------------------------------------
@ 8 -112.573439160 4.75D-04 -1.94D-06 5 1 1 0
Virial theorem: -V/T = 2.008554
@ MULPOP C 0.44; O -0.44;
-----------------------------------------------------------------------------
@ 9 -112.573439209 7.69D-05 -4.91D-08 5 1 1 0
Virial theorem: -V/T = 2.008551
@ MULPOP C 0.44; O -0.44;
-----------------------------------------------------------------------------
@ 10 -112.573439209 6.36D-06 -4.63D-10 5 1 1 0
Virial theorem: -V/T = 2.008550
@ MULPOP C 0.44; O -0.44;
-----------------------------------------------------------------------------
@ 11 -112.573439209 1.27D-06 -4.35D-12 5 1 1 0
Virial theorem: -V/T = 2.008550
@ MULPOP C 0.44; O -0.44;
-----------------------------------------------------------------------------
@ 12 -112.573439209 4.26D-07 -2.27D-13 5 1 1 0
@ *** DIIS converged in 12 iterations !
@ Converged SCF energy, gradient: -112.573439209188 4.26D-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 -20.64967140 -11.50661401 -1.29981900 -0.79908769 -0.54237638
0.18153067 0.18927625 0.36509252 0.46304497 0.54743943
0.70796403 0.78518483 0.86810768 1.20481817 1.27332465
1.55155383 1.68681234 1.85883014 1.98176228 1.98413280
2.08120060 2.41015076 2.47744766 3.42424787 3.55028448
2 B1 -0.50931064 0.01162864 0.27596976 0.56988661 0.68776758
0.96136489 1.50468581 1.77979179 1.83197643 1.97651240
2.24517180 2.51375626 3.44159325 3.83915208 3.89411579
4.15460840 4.64777344 5.03434928 6.08835511 6.11133193
6.18683028
3 B2 -0.50931064 0.01162864 0.27596976 0.56988661 0.68776758
0.96136489 1.50468581 1.77979179 1.83197643 1.97651240
2.24517180 2.51375626 3.44159325 3.83915208 3.89411579
4.15460840 4.64777344 5.03434928 6.08835511 6.11133193
6.18683028
4 A2 0.54743943 1.27332465 1.68681234 1.98176228 3.55028448
3.77334361 4.19146428 4.99056811 5.33742155 6.21763073
7.33628056 9.34122531 9.52559374 11.63286955 12.14356878
21.41693503
E(LUMO) : 0.01162864 au (symmetry 3)
- E(HOMO) : -0.50931064 au (symmetry 3)
------------------------------------------
gap : 0.52093928 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 2.592 0.944
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -112.573439209188
@ Nuclear repulsion: 16.551724137931
@ Electronic energy: -129.125163347119
@ Final gradient norm: 0.000000425927
Date and time (Linux) : Wed Jan 22 16:08:43 2020
Host name : nazare034.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 22Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :s 0.0000 1.0021 -0.0046 -0.0034 0.0015 -0.0090 -0.0075
2 C :s 0.0000 0.0059 0.2872 0.8836 0.3255 0.3806 0.0449
3 C :s 0.0009 0.0059 0.0032 0.0203 -0.0301 0.9527 1.0125
4 C :s -0.0026 -0.0147 -0.0310 0.0061 0.0704 0.2457 -0.1795
5 C :s -0.0001 -0.0056 -0.0439 -0.1151 0.1629 -3.4393 -5.3904
6 C :pz 0.0002 0.0174 0.1668 -0.0406 -0.7015 0.0961 -0.3154
7 C :pz 0.0001 -0.0096 0.0045 0.0052 0.0030 0.2983 -0.0051
8 C :pz -0.0018 -0.0099 -0.0547 -0.0167 0.0642 -1.3288 -0.2064
9 C :pz -0.0001 -0.0042 -0.0308 -0.0142 0.1000 1.3911 -1.4836
10 C :dxx -0.0001 -0.0008 -0.0005 0.0018 0.0034 -0.0204 -0.0139
11 C :dyy -0.0001 -0.0008 -0.0005 0.0018 0.0034 -0.0204 -0.0139
12 C :dzz 0.0003 -0.0016 0.0028 0.0042 -0.0008 -0.0061 -0.0215
13 C :dxx 0.0008 0.0037 -0.0053 -0.0050 -0.0058 0.2424 0.1797
14 C :dyy 0.0008 0.0037 -0.0053 -0.0050 -0.0058 0.2424 0.1797
15 C :dzz -0.0013 0.0076 0.0074 -0.0082 -0.0254 0.1280 0.2764
16 C :dxx 0.0001 0.0013 -0.0039 0.0059 -0.0100 0.6417 0.7072
17 C :dyy 0.0001 0.0013 -0.0039 0.0059 -0.0100 0.6417 0.7072
18 C :dzz -0.0003 0.0016 0.0036 0.0059 -0.0127 0.7974 0.4376
22 C :fxxz 0.0001 0.0004 0.0025 0.0007 -0.0030 0.1476 -0.0024
23 C :fyyz 0.0001 0.0004 0.0025 0.0007 -0.0030 0.1476 -0.0024
24 C :fzzz -0.0001 0.0008 0.0050 0.0009 -0.0015 0.1623 -0.0380
26 C :g500 -0.0001 -0.0005 0.0004 0.0012 0.0009 -0.0144 -0.0042
30 C :g500 0.0001 -0.0006 0.0003 0.0011 0.0006 0.0027 -0.0131
31 O :s 1.0017 -0.0000 -0.0078 -0.0003 0.0020 -0.0108 0.0232
32 O :s 0.0058 0.0004 0.8717 -0.3674 0.1251 -0.1580 0.3417
33 O :s 0.0003 -0.0001 0.0053 -0.0063 0.0014 0.1112 -0.2784
34 O :s -0.0029 -0.0006 -0.0098 -0.0026 0.0009 0.1633 -0.3983
35 O :s -0.0019 -0.0003 -0.0279 -0.0549 0.0527 -1.5530 3.6107
36 O :pz -0.0095 -0.0003 -0.0783 -0.3692 0.6168 0.2554 -0.1988
37 O :pz 0.0067 -0.0010 0.0041 0.0061 -0.0010 0.0076 -0.1057
38 O :pz 0.0000 0.0042 -0.0228 -0.0017 -0.0188 -0.0466 0.4108
39 O :pz 0.0020 0.0003 0.0106 0.0176 0.0243 0.5339 -1.0226
43 O :dxx 0.0020 -0.0000 -0.0037 -0.0002 0.0010 0.0056 -0.0172
44 O :dyy 0.0020 -0.0000 -0.0037 -0.0002 0.0010 0.0056 -0.0172
45 O :dzz 0.0011 0.0001 -0.0006 0.0035 -0.0043 0.0125 -0.0329
46 O :dxx 0.0002 -0.0001 0.0023 -0.0033 0.0021 0.1204 -0.3074
47 O :dyy 0.0002 -0.0001 0.0023 -0.0033 0.0021 0.1204 -0.3074
48 O :dzz 0.0010 -0.0006 0.0106 0.0105 -0.0190 0.0755 -0.1687
52 O :fxxz 0.0004 -0.0004 0.0029 0.0015 0.0009 0.0084 -0.0506
53 O :fyyz 0.0004 -0.0004 0.0029 0.0015 0.0009 0.0084 -0.0506
54 O :fzzz 0.0002 -0.0004 0.0006 -0.0011 0.0051 0.0120 -0.0686
Orbital 8 9 10 11 12 13 14
1 C :s 0.0011 -0.0139 -0.0000 0.0074 -0.0597 -0.0294 0.0537
2 C :s 0.3231 -0.0746 -0.0000 0.0856 -0.8638 -0.2245 0.3134
3 C :s 0.1318 -0.4043 -0.0000 -0.0624 3.3600 0.9304 -0.8211
4 C :s 0.4550 2.0761 0.0000 -0.8006 -3.0034 -1.0034 -0.5950
5 C :s -1.8270 0.1148 0.0000 -3.0549 -7.9388 0.3998 -0.5905
6 C :pz 0.8076 -0.0975 -0.0000 0.0101 0.0450 0.9317 0.6857
7 C :pz -0.7124 -0.6997 -0.0000 0.8540 -0.0012 1.1022 4.6675
8 C :pz 3.2158 3.7817 0.0000 -4.2224 -0.2441 -4.3840 -20.2603
9 C :pz -2.0282 0.2241 -0.0000 -1.7287 -0.7903 2.0263 -0.4845
10 C :dxx 0.0188 0.0025 -0.2008 -0.0201 -0.0154 -0.0997 0.0868
11 C :dyy 0.0188 0.0025 0.2008 -0.0201 -0.0154 -0.0997 0.0868
12 C :dzz -0.0263 0.0344 -0.0000 0.0373 -0.1168 0.1708 -0.2612
13 C :dxx -0.0635 -0.0595 1.0370 0.0979 0.5068 0.6558 -0.6566
14 C :dyy -0.0635 -0.0595 -1.0370 0.0979 0.5068 0.6558 -0.6566
15 C :dzz 0.1482 -0.1790 0.0000 -0.1993 1.0348 -0.7692 1.2794
16 C :dxx 0.2636 -0.0809 -0.6499 -0.1120 2.1327 0.0509 -0.2355
17 C :dyy 0.2636 -0.0809 0.6499 -0.1120 2.1327 0.0509 -0.2355
18 C :dzz -0.0797 0.9382 -0.0000 -0.5353 1.4843 1.6764 -2.7070
19 C :fxxz -0.0178 -0.0125 -0.0001 0.0186 0.0028 0.0305 0.0926
20 C :fyyz -0.0178 -0.0125 0.0001 0.0186 0.0028 0.0305 0.0926
21 C :fzzz -0.0175 -0.0146 -0.0000 0.0099 0.0047 0.0189 0.0952
22 C :fxxz -0.3240 -0.3391 -0.0026 0.3573 0.0250 0.5036 2.0095
23 C :fyyz -0.3240 -0.3391 0.0026 0.3573 0.0250 0.5036 2.0095
24 C :fzzz -0.3528 -0.1943 0.0000 0.2951 -0.0064 0.5696 1.9858
25 C :g500 0.0081 -0.0012 -0.0966 -0.0106 0.0042 -0.0450 0.0449
26 C :g500 0.0162 -0.0024 0.0000 -0.0212 0.0085 -0.0901 0.0898
27 C :g500 -0.0029 0.0095 -0.0964 0.0123 -0.0372 0.0354 -0.0775
28 C :g500 0.0081 -0.0012 0.0966 -0.0106 0.0042 -0.0450 0.0449
29 C :g500 -0.0029 0.0095 0.0964 0.0123 -0.0372 0.0354 -0.0775
30 C :g500 -0.0136 0.0254 -0.0000 0.0088 -0.0470 0.0869 -0.1306
31 O :s 0.0249 0.0484 0.0000 0.1249 0.0233 -0.0289 -0.0035
32 O :s -0.0994 0.0362 0.0000 0.1669 0.0181 -0.1195 -0.0474
33 O :s -0.2951 -0.3857 0.0000 -1.5061 -0.3591 0.4219 -0.2136
34 O :s -0.3700 -0.0875 -0.0000 -1.9482 -0.4424 0.6145 -0.9935
35 O :s 2.6646 -0.7679 0.0000 13.0679 3.1979 -5.7171 9.1852
36 O :pz 0.5034 -0.3735 -0.0000 0.1957 -0.1670 0.4110 -0.3575
37 O :pz 0.0696 0.2939 0.0000 -0.4941 0.1793 -0.5616 0.7270
38 O :pz -0.2957 -1.3245 -0.0000 1.9466 -0.7676 2.2229 -2.6574
39 O :pz 0.0585 2.5709 0.0000 -3.5581 0.0985 0.5017 -2.8686
40 O :dxx -0.0115 -0.0154 -0.0038 -0.0499 -0.0095 0.0117 -0.0042
41 O :dyy -0.0115 -0.0154 0.0038 -0.0499 -0.0095 0.0117 -0.0042
42 O :dzz -0.0075 -0.0214 0.0000 -0.0502 -0.0091 0.0089 0.0098
43 O :dxx -0.0234 -0.0408 0.0082 -0.0958 -0.0235 0.0235 0.0019
44 O :dyy -0.0234 -0.0408 -0.0082 -0.0958 -0.0235 0.0235 0.0019
45 O :dzz -0.0157 0.0157 -0.0000 -0.1330 -0.0445 0.0641 -0.1036
46 O :dxx -0.2930 -0.2171 -0.0222 -1.4880 -0.3400 0.4284 -0.3761
47 O :dyy -0.2930 -0.2171 0.0222 -1.4880 -0.3400 0.4284 -0.3761
48 O :dzz -0.2154 -0.6206 -0.0000 -1.2393 -0.2940 0.3374 -0.2173
49 O :fxxz 0.0012 0.0150 0.0009 -0.0112 0.0026 -0.0079 0.0095
50 O :fyyz 0.0012 0.0150 -0.0009 -0.0112 0.0026 -0.0079 0.0095
52 O :fxxz 0.0332 0.1673 -0.0009 -0.2080 0.0730 -0.2191 0.2591
53 O :fyyz 0.0332 0.1673 0.0009 -0.2080 0.0730 -0.2191 0.2591
54 O :fzzz 0.0271 0.2148 0.0000 -0.2399 0.0649 -0.2129 0.2320
55 O :g500 -0.0037 -0.0049 -0.0010 -0.0166 -0.0042 0.0050 -0.0019
56 O :g500 -0.0075 -0.0098 0.0000 -0.0333 -0.0083 0.0099 -0.0037
57 O :g500 -0.0057 -0.0077 -0.0015 -0.0366 -0.0055 0.0071 -0.0074
58 O :g500 -0.0037 -0.0049 0.0010 -0.0166 -0.0042 0.0050 -0.0019
59 O :g500 -0.0057 -0.0077 0.0015 -0.0366 -0.0055 0.0071 -0.0074
60 O :g500 -0.0028 -0.0076 -0.0000 -0.0170 -0.0015 0.0011 0.0077
Orbital 15
10 C :dxx 0.0326
11 C :dyy -0.0326
13 C :dxx -0.1737
14 C :dyy 0.1737
16 C :dxx 0.1738
17 C :dyy -0.1738
19 C :fxxz 0.0116
20 C :fyyz -0.0116
22 C :fxxz -0.1014
23 C :fyyz 0.1014
25 C :g500 0.0150
27 C :g500 0.0156
28 C :g500 -0.0150
29 C :g500 -0.0156
40 O :dxx -0.0399
41 O :dyy 0.0399
43 O :dxx 0.1244
44 O :dyy -0.1244
46 O :dxx -0.5077
47 O :dyy 0.5077
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :px -0.3373 -0.7810 0.5327 0.1608 -0.0012 1.2198 -0.1284
2 C :px -0.0025 -0.0753 -1.0350 0.1217 -0.1032 2.9054 0.4456
3 C :px 0.0373 0.3855 4.7629 -0.5898 0.4749 -12.3133 -1.8740
4 C :px -0.0021 -0.3921 -2.0078 -0.5387 -0.7256 1.2971 -0.1083
5 C :dxz -0.0039 0.0048 0.0107 0.0915 -0.4040 -0.0314 -0.4666
6 C :dxz -0.0190 -0.0109 -0.0404 -0.4559 2.0791 0.1873 2.8514
7 C :dxz -0.0316 0.0242 0.0219 0.1700 -1.6665 -0.0815 -1.3002
8 C :fxxx -0.0005 -0.0031 -0.0264 0.0036 -0.0035 0.0658 0.0101
9 C :fxyy -0.0005 -0.0031 -0.0264 0.0036 -0.0035 0.0658 0.0101
10 C :fxzz -0.0014 -0.0017 -0.0267 0.0069 0.0013 0.0626 0.0047
11 C :fxxx -0.0031 -0.0431 -0.4889 0.0693 -0.0458 1.3261 0.1644
12 C :fxyy -0.0031 -0.0431 -0.4889 0.0693 -0.0458 1.3261 0.1644
13 C :fxzz -0.0099 -0.0376 -0.4901 0.0447 -0.0813 1.3422 0.2524
14 C :g500 0.0002 0.0019 0.0044 0.0451 -0.1902 -0.0169 -0.2331
15 C :g500 0.0002 0.0019 0.0044 0.0451 -0.1902 -0.0169 -0.2331
16 C :g500 -0.0006 0.0016 0.0044 0.0410 -0.1946 -0.0156 -0.2514
17 O :px -0.8331 0.4302 -0.0031 -0.6750 -0.0001 0.1367 -0.1687
18 O :px 0.0015 0.0676 0.0361 1.2722 0.2929 -0.1605 -0.1905
19 O :px 0.0237 -0.2663 -0.1245 -4.8767 -1.1154 0.6104 0.6332
20 O :px -0.0458 0.2169 0.1311 2.0684 1.3422 -0.2020 0.8476
21 O :dxz 0.0026 0.0009 -0.0023 0.0011 0.0044 0.0018 -0.0546
22 O :dxz 0.0044 0.0040 0.0001 0.0038 0.0232 0.0020 0.1239
23 O :dxz 0.0213 0.0074 -0.0085 -0.0224 -0.0703 -0.0130 -1.1095
24 O :fxxx -0.0004 0.0013 0.0001 0.0211 0.0052 -0.0018 -0.0023
25 O :fxyy -0.0004 0.0013 0.0001 0.0211 0.0052 -0.0018 -0.0023
26 O :fxzz -0.0009 0.0011 0.0003 0.0193 0.0016 -0.0011 -0.0028
27 O :fxxx -0.0025 0.0301 0.0110 0.5360 0.1211 -0.0596 -0.0767
28 O :fxyy -0.0025 0.0301 0.0110 0.5360 0.1211 -0.0596 -0.0767
29 O :fxzz -0.0065 0.0297 0.0170 0.5454 0.1303 -0.0674 -0.0756
Orbital 8 9 10 11
1 C :px 0.0463 0.0000 0.0611 -1.0288
2 C :px -0.1948 -0.0000 0.0633 2.5295
3 C :px 0.9658 -0.0000 -0.0741 -11.7078
4 C :px 0.0125 -0.0000 0.4936 1.3373
5 C :dxz -0.8444 0.0000 0.5782 0.0090
6 C :dxz 5.1134 -0.0000 -3.6122 -0.1105
7 C :dxz -0.7774 0.0000 0.9790 0.0422
8 C :fxxx -0.0085 -0.0229 0.0035 0.0956
9 C :fxyy -0.0085 0.0687 0.0035 0.0956
10 C :fxzz -0.0014 0.0000 -0.0403 0.1010
11 C :fxxx -0.1002 0.2149 -0.0967 1.6986
12 C :fxyy -0.1002 -0.6446 -0.0967 1.6986
13 C :fxzz -0.1669 0.0000 0.3040 1.6528
14 C :g500 -0.4359 0.0005 0.2931 0.0061
15 C :g500 -0.4359 -0.0014 0.2931 0.0061
16 C :g500 -0.4312 0.0000 0.3052 0.0106
17 O :px -0.4041 0.0000 -0.5110 -0.0872
18 O :px -2.0941 -0.0000 -3.1032 -0.5190
19 O :px 7.7598 0.0000 11.4160 1.8755
20 O :px -0.7851 -0.0000 -1.6749 -0.2607
21 O :dxz 0.0317 0.0000 -0.0120 0.0042
22 O :dxz -0.0897 0.0000 0.0596 -0.0357
23 O :dxz 0.5997 -0.0000 0.1619 0.0797
24 O :fxxx -0.0329 -0.0010 -0.0508 -0.0064
25 O :fxyy -0.0329 0.0030 -0.0508 -0.0064
26 O :fxzz -0.0359 0.0000 -0.0391 -0.0046
27 O :fxxx -0.8929 0.0080 -1.2980 -0.2021
28 O :fxyy -0.8929 -0.0241 -1.2980 -0.2021
29 O :fxzz -0.8722 -0.0000 -1.3864 -0.2095
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :py -0.3373 -0.7810 0.5327 0.1608 -0.0012 1.2198 -0.1284
2 C :py -0.0025 -0.0753 -1.0350 0.1217 -0.1032 2.9054 0.4456
3 C :py 0.0373 0.3855 4.7629 -0.5898 0.4749 -12.3133 -1.8740
4 C :py -0.0021 -0.3921 -2.0078 -0.5387 -0.7256 1.2971 -0.1083
5 C :dyz -0.0039 0.0048 0.0107 0.0915 -0.4040 -0.0314 -0.4666
6 C :dyz -0.0190 -0.0109 -0.0404 -0.4559 2.0791 0.1873 2.8514
7 C :dyz -0.0316 0.0242 0.0219 0.1700 -1.6665 -0.0815 -1.3002
8 C :fxxy -0.0005 -0.0031 -0.0264 0.0036 -0.0035 0.0658 0.0101
9 C :fyyy -0.0005 -0.0031 -0.0264 0.0036 -0.0035 0.0658 0.0101
10 C :fyzz -0.0014 -0.0017 -0.0267 0.0069 0.0013 0.0626 0.0047
11 C :fxxy -0.0031 -0.0431 -0.4889 0.0693 -0.0458 1.3261 0.1644
12 C :fyyy -0.0031 -0.0431 -0.4889 0.0693 -0.0458 1.3261 0.1644
13 C :fyzz -0.0099 -0.0376 -0.4901 0.0447 -0.0813 1.3422 0.2524
14 C :g500 0.0002 0.0019 0.0044 0.0451 -0.1902 -0.0169 -0.2331
15 C :g500 0.0002 0.0019 0.0044 0.0451 -0.1902 -0.0169 -0.2331
16 C :g500 -0.0006 0.0016 0.0044 0.0410 -0.1946 -0.0156 -0.2514
17 O :py -0.8331 0.4302 -0.0031 -0.6750 -0.0001 0.1367 -0.1687
18 O :py 0.0015 0.0676 0.0361 1.2722 0.2929 -0.1605 -0.1905
19 O :py 0.0237 -0.2663 -0.1245 -4.8767 -1.1154 0.6104 0.6332
20 O :py -0.0458 0.2169 0.1311 2.0684 1.3422 -0.2020 0.8476
21 O :dyz 0.0026 0.0009 -0.0023 0.0011 0.0044 0.0018 -0.0546
22 O :dyz 0.0044 0.0040 0.0001 0.0038 0.0232 0.0020 0.1239
23 O :dyz 0.0213 0.0074 -0.0085 -0.0224 -0.0703 -0.0130 -1.1095
24 O :fxxy -0.0004 0.0013 0.0001 0.0211 0.0052 -0.0018 -0.0023
25 O :fyyy -0.0004 0.0013 0.0001 0.0211 0.0052 -0.0018 -0.0023
26 O :fyzz -0.0009 0.0011 0.0003 0.0193 0.0016 -0.0011 -0.0028
27 O :fxxy -0.0025 0.0301 0.0110 0.5360 0.1211 -0.0596 -0.0767
28 O :fyyy -0.0025 0.0301 0.0110 0.5360 0.1211 -0.0596 -0.0767
29 O :fyzz -0.0065 0.0297 0.0170 0.5454 0.1303 -0.0674 -0.0756
Orbital 8 9 10 11
1 C :py 0.0463 0.0000 0.0611 -1.0288
2 C :py -0.1948 -0.0000 0.0633 2.5295
3 C :py 0.9658 -0.0000 -0.0741 -11.7078
4 C :py 0.0125 -0.0000 0.4936 1.3373
5 C :dyz -0.8444 0.0000 0.5782 0.0090
6 C :dyz 5.1134 -0.0000 -3.6122 -0.1105
7 C :dyz -0.7774 -0.0000 0.9790 0.0422
8 C :fxxy -0.0085 0.0687 0.0035 0.0956
9 C :fyyy -0.0085 -0.0229 0.0035 0.0956
10 C :fyzz -0.0014 0.0000 -0.0403 0.1010
11 C :fxxy -0.1002 -0.6446 -0.0967 1.6986
12 C :fyyy -0.1002 0.2149 -0.0967 1.6986
13 C :fyzz -0.1669 0.0000 0.3040 1.6528
14 C :g500 -0.4359 -0.0014 0.2931 0.0061
15 C :g500 -0.4359 0.0005 0.2931 0.0061
16 C :g500 -0.4312 0.0000 0.3052 0.0106
17 O :py -0.4041 -0.0000 -0.5110 -0.0872
18 O :py -2.0941 -0.0000 -3.1032 -0.5190
19 O :py 7.7598 0.0000 11.4160 1.8755
20 O :py -0.7851 0.0000 -1.6749 -0.2607
21 O :dyz 0.0317 0.0000 -0.0120 0.0042
22 O :dyz -0.0897 -0.0000 0.0596 -0.0357
23 O :dyz 0.5997 -0.0000 0.1619 0.0797
24 O :fxxy -0.0329 0.0030 -0.0508 -0.0064
25 O :fyyy -0.0329 -0.0010 -0.0508 -0.0064
26 O :fyzz -0.0359 -0.0000 -0.0391 -0.0046
27 O :fxxy -0.8929 -0.0241 -1.2980 -0.2021
28 O :fyyy -0.8929 0.0080 -1.2980 -0.2021
29 O :fyzz -0.8722 -0.0000 -1.3864 -0.2095
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :dxy -0.4016 -0.0652 -1.1513 0.1311 0.8776 2.5313 -0.2751
2 C :dxy 2.0740 0.3475 6.9538 -0.7788 -3.8593 -11.5419 1.2523
3 C :dxy -1.2997 -0.3475 -1.2256 0.2599 0.4051 1.0019 -0.2594
4 C :fxyz -0.0001 -0.0231 -0.0048 -0.1043 -0.0261 0.0168 -0.0131
5 C :fxyz -0.0051 0.2028 0.0712 1.0574 0.3153 -0.1506 -0.1492
6 C :g500 -0.1933 -0.0300 -0.5931 0.0670 0.4372 1.2018 -0.1316
7 C :g500 -0.1933 -0.0300 -0.5931 0.0670 0.4372 1.2018 -0.1316
8 C :g500 -0.1928 -0.0312 -0.5955 0.0633 0.3010 1.2789 -0.1062
9 O :dxy -0.0076 0.0798 -0.0065 -0.0177 0.0173 0.0049 -0.0163
10 O :dxy 0.0164 -0.2487 0.0343 0.0349 -0.2477 -0.0380 -0.9722
11 O :dxy -0.0443 1.0155 -0.0063 -0.5201 0.0245 0.0460 0.8058
12 O :fxyz 0.0017 -0.0009 0.0036 0.0045 -0.0778 0.0346 0.0156
13 O :fxyz -0.0018 -0.0021 -0.0316 -0.0652 0.9125 -0.4298 -0.1841
14 O :g500 -0.0020 0.0155 -0.0025 0.0015 0.0032 0.0015 -0.0361
15 O :g500 -0.0020 0.0155 -0.0025 0.0015 0.0032 0.0015 -0.0361
16 O :g500 -0.0030 0.0150 -0.0029 -0.0020 0.0017 0.0061 -0.0403
Orbital 8 9 10
1 C :dxy -0.0000 -0.1220 0.0068
2 C :dxy 0.0000 0.5603 0.0344
3 C :dxy -0.0000 0.0318 -0.0587
4 C :fxyz -0.0000 0.1592 1.1855
5 C :fxyz 0.0000 0.1077 -0.6387
6 C :g500 -0.2887 -0.1637 0.0145
7 C :g500 0.2887 -0.1637 0.0145
8 C :g500 -0.0000 0.5891 -0.1213
9 O :dxy 0.0000 -0.0164 -0.0338
10 O :dxy -0.0000 0.0764 0.0924
11 O :dxy 0.0000 -0.2051 0.1811
12 O :fxyz 0.0000 -0.0175 0.0023
13 O :fxyz 0.0000 0.4480 -0.1537
14 O :g500 -0.0012 -0.0118 -0.0169
15 O :g500 0.0012 -0.0118 -0.0169
16 O :g500 0.0000 0.0511 -0.0196
Total CPU time used in SIRIUS : 2.69 seconds
Total wall time used in SIRIUS : 0.97 seconds
Date and time (Linux) : Wed Jan 22 16:08:43 2020
Host name : nazare034.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -20.6497
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.5066
In total frozen-core per symmetry-class: 2 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 227
Number of t2 amplitudes : 59043
Total number of amplitudes in ccsd : 59270
Iter. 1: Coupled cluster MP2 energy : -113.0255573604034112
Iter. 1: Coupled cluster CC2 energy : -113.0193617775997268
Iter. 2: Coupled cluster CC2 energy : -113.0503138377640795
Iter. 3: Coupled cluster CC2 energy : -113.0839262004631109
Iter. 4: Coupled cluster CC2 energy : -113.0842425899464274
Iter. 5: Coupled cluster CC2 energy : -113.0826392353882426
Iter. 6: Coupled cluster CC2 energy : -113.0836071745821272
Iter. 7: Coupled cluster CC2 energy : -113.0834800916715750
Iter. 8: Coupled cluster CC2 energy : -113.0834505205332903
Iter. 9: Coupled cluster CC2 energy : -113.0834550777996554
Iter. 10: Coupled cluster CC2 energy : -113.0834465999870986
Iter. 11: Coupled cluster CC2 energy : -113.0834468663307177
Iter. 12: Coupled cluster CC2 energy : -113.0834448994102956
Iter. 13: Coupled cluster CC2 energy : -113.0834438605676695
Iter. 14: Coupled cluster CC2 energy : -113.0834434588430781
Iter. 15: Coupled cluster CC2 energy : -113.0834433248905100
Iter. 16: Coupled cluster CC2 energy : -113.0834433107518038
Iter. 17: Coupled cluster CC2 energy : -113.0834433168751332
CC2 energy converged to within 0.10D-07 is -113.083443316875
Final 2-norm of the CC vector function: 5.91014671D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.5734392092
Total MP2 energy: -113.0255573604
Total CC2 energy: -113.0834433169
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59270
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.197
Start vector guessed from diagonal
... selected element no.166
Start vector guessed from diagonal
... selected element no.111
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2079779252 5.6593672301
2 0.2422541917 6.5920718859
3 0.4490100600 12.2181852575
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.875465391665315
@@ 1 2 -112.841189125207308
@@ 1 3 -112.634433256850272
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7141 %
Double Excitation Contribution : 8.2859 %
||T1||/||T2|| : 3.3270
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 | 166 | | 0.660544 |
| 3 3 | 1 1 | 197 | | -0.660544 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.132713 |
| 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | 0.067173 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.132713 |
| 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | -0.067173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.191535
Printed all double excitations greater than 0.057570
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.0368 %
Double Excitation Contribution : 13.9632 %
||T1||/||T2|| : 2.4823
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 113 | | 0.199661 |
| 2 2 | 1 1 | 166 | | 0.605392 |
| 3 3 | 1 1 | 197 | | 0.605392 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.134527 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.224724 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.134527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9271
Printed all single excitations greater than 0.185512
Printed all double excitations greater than 0.074735
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0109 %
Double Excitation Contribution : 7.9891 %
||T1||/||T2|| : 3.3937
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.815300 |
| 1 1 | 2 3 | 112 | | -0.386807 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 2 | 113 56 | 6384 | -0.067031 |
| 2 1 2 1 | 1 1 1 2 | 166 56 | 13751 | 0.103481 |
| 3 1 3 1 | 1 1 1 2 | 197 56 | 19362 | 0.103481 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | 0.064041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9189
Printed all single excitations greater than 0.191845
Printed all double excitations greater than 0.056530
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118313
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.197
Start vector guessed from diagonal
... selected element no.166
Start vector guessed from diagonal
... selected element no.111
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1511612564 4.1133070261
2 0.1764398981 4.8011738574
3 0.3656852168 9.9508009349
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.932282060456359
@@ 1 2 -112.907003418767758
@@ 1 3 -112.717758100052848
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8083 %
Double Excitation Contribution (+/-): 1.4378 % / 0.7539 %
||T1||/||T2|| : 6.6804
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 | 166 | | 0.678920 |
| 3 3 | 1 1 | 197 | | 0.678920 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.092390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.197796
Printed all double excitations greater than 0.029608
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.8012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3880 %
Double Excitation Contribution (+/-): 0.4555 % / 2.1565 %
||T1||/||T2|| : 6.1061
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 | 166 | | -0.679907 |
| 3 3 | 1 1 | 197 | | 0.679907 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | 0.107341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.197371
Printed all double excitations greater than 0.032324
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1822 %
Double Excitation Contribution (+/-): 0.6028 % / 1.2150 %
||T1||/||T2|| : 7.3493
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | -0.502730 |
| 1 1 | 2 3 | 112 | | 0.636118 |
| 1 1 | 3 3 | 113 | | -0.525681 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 166 56 | (-) 13751 | -0.028239 |
| 2 1 2 1 | 1 2 1 2 | 166 57 | (+) 13752 | 0.027999 |
| 2 1 2 1 | 1 2 1 2 | 166 57 | (-) 13752 | 0.035008 |
| 3 1 3 1 | 1 1 1 2 | 197 56 | (-) 19362 | -0.028239 |
| 3 1 3 1 | 1 2 1 2 | 197 57 | (+) 19363 | 0.027999 |
| 3 1 3 1 | 1 2 1 2 | 197 57 | (-) 19363 | 0.035008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.198174
Printed all double excitations greater than 0.026965
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no. 94
Start vector guessed from diagonal
... selected element no. 95
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2152669851 5.8577126400
2 0.4099530518 11.1553900014
3 0.4378711535 11.9150801913
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.868176331747875
@@ 2 2 -112.673490265043469
@@ 2 3 -112.645572163413007
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8577 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4800 %
Double Excitation Contribution : 7.5200 %
||T1||/||T2|| : 3.5068
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.937528 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.107015 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.055002 |
| 1 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.069892 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.061581 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.126871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.192333
Printed all double excitations greater than 0.054845
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5811 %
Double Excitation Contribution : 8.4189 %
||T1||/||T2|| : 3.2982
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 | 94 | | -0.555787 |
| 1 2 | 2 1 | 95 | | 0.599429 |
| 1 2 | 3 1 | 96 | | -0.379336 |
| 2 1 | 1 2 | 32 | | 0.290702 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 22 1 3 | 20 132 | 21504 | -0.098036 |
| 2 1 1 1 | 20 22 2 3 | 51 132 | 21535 | -0.078636 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.078082 |
| 1 1 2 1 | 28 20 1 3 | 121 130 | 21277 | 0.104493 |
| 4 1 3 1 | 4 20 1 3 | 152 130 | 21308 | 0.085283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.191396
Printed all double excitations greater than 0.058031
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.4443 %
Double Excitation Contribution : 12.5557 %
||T1||/||T2|| : 2.6390
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 95 | | 0.640391 |
| 2 1 | 1 2 | 32 | | -0.624321 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.133857 |
| 2 1 1 1 | 20 22 1 3 | 20 132 | 21504 | -0.112141 |
| 2 1 1 1 | 20 22 2 3 | 51 132 | 21535 | -0.099319 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.159474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9304
Printed all single excitations greater than 0.187023
Printed all double excitations greater than 0.070868
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no. 94
Start vector guessed from diagonal
... selected element no. 95
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1702937989 4.6339299905
2 0.3420530587 9.3077372011
3 0.3866346585 10.5208642403
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.913149517973892
@@ 2 2 -112.741390258152023
@@ 2 3 -112.696808658411442
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2798 %
Double Excitation Contribution (+/-): 0.5011 % / 1.2191 %
||T1||/||T2|| : 7.5585
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.946878 |
| 2 1 | 2 3 | 64 | | -0.202196 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.039026 |
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.050741 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | -0.038412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.198272
Printed all double excitations greater than 0.026232
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3077 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6716 %
Double Excitation Contribution (+/-): 0.8544 % / 2.4739 %
||T1||/||T2|| : 5.3893
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 | 94 | | -0.211943 |
| 2 1 | 1 2 | 32 | | -0.888586 |
| 2 1 | 2 2 | 33 | | 0.212151 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.039673 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | -0.062867 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.080928 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.065828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9465
Printed all single excitations greater than 0.196643
Printed all double excitations greater than 0.036488
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8072 %
Double Excitation Contribution (+/-): 0.5620 % / 1.6308 %
||T1||/||T2|| : 6.6786
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 | 94 | | -0.522082 |
| 1 2 | 2 1 | 95 | | 0.658639 |
| 1 2 | 3 1 | 96 | | -0.464866 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 22 1 3 | 20 132 | (-) 21504 | 0.047761 |
| 2 1 1 1 | 20 22 2 3 | 51 132 | (+) 21535 | -0.036951 |
| 2 1 1 1 | 20 22 2 3 | 51 132 | (-) 21535 | 0.041835 |
| 1 1 2 1 | 28 20 1 3 | 121 130 | (-) 21277 | -0.039992 |
| 4 1 3 1 | 4 20 1 3 | 152 130 | (+) 21308 | 0.031609 |
| 4 1 3 1 | 4 20 1 3 | 152 130 | (-) 21308 | -0.035546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.197795
Printed all double excitations greater than 0.029616
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no.110
Start vector guessed from diagonal
... selected element no.111
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2152669851 5.8577126400
2 0.4099530518 11.1553900014
3 0.4378711535 11.9150801913
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.868176331747847
@@ 3 2 -112.673490265043469
@@ 3 3 -112.645572163412993
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8577 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4800 %
Double Excitation Contribution : 7.5200 %
||T1||/||T2|| : 3.5068
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.937528 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.126871 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.061581 |
| 4 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.069892 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.107015 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | -0.055002 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.192333
Printed all double excitations greater than 0.054845
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5811 %
Double Excitation Contribution : 8.4189 %
||T1||/||T2|| : 3.2982
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 | 110 | | -0.555787 |
| 1 3 | 2 1 | 111 | | 0.599429 |
| 1 3 | 3 1 | 112 | | -0.379336 |
| 3 1 | 1 2 | 32 | | 0.290702 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.078082 |
| 3 1 1 1 | 12 43 1 3 | 12 153 | 24940 | 0.104493 |
| 3 1 1 1 | 13 44 2 3 | 44 154 | 25136 | -0.078636 |
| 3 1 1 1 | 13 44 3 3 | 75 154 | 25167 | -0.098036 |
| 1 1 3 1 | 36 42 1 3 | 145 152 | 24909 | 0.085283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.191396
Printed all double excitations greater than 0.058031
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.4443 %
Double Excitation Contribution : 12.5557 %
||T1||/||T2|| : 2.6390
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 111 | | 0.640391 |
| 3 1 | 1 2 | 32 | | -0.624321 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.159474 |
| 3 1 1 1 | 13 44 2 3 | 44 154 | 25136 | -0.099319 |
| 3 1 1 1 | 13 44 3 3 | 75 154 | 25167 | -0.112141 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | -0.133857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9304
Printed all single excitations greater than 0.187023
Printed all double excitations greater than 0.070868
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no.110
Start vector guessed from diagonal
... selected element no.111
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1702937989 4.6339299905
2 0.3420530587 9.3077372011
3 0.3866346585 10.5208642403
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.913149517973864
@@ 3 2 -112.741390258152009
@@ 3 3 -112.696808658411456
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2798 %
Double Excitation Contribution (+/-): 0.5011 % / 1.2191 %
||T1||/||T2|| : 7.5585
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.946878 |
| 3 1 | 2 3 | 64 | | -0.202196 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.038412 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.050741 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.039026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.198272
Printed all double excitations greater than 0.026232
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3077 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6716 %
Double Excitation Contribution (+/-): 0.8544 % / 2.4739 %
||T1||/||T2|| : 5.3893
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 | 110 | | -0.211943 |
| 3 1 | 1 2 | 32 | | -0.888586 |
| 3 1 | 2 2 | 33 | | 0.212151 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.039673 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.065828 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | 0.080928 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | 0.062867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9465
Printed all single excitations greater than 0.196643
Printed all double excitations greater than 0.036488
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8072 %
Double Excitation Contribution (+/-): 0.5620 % / 1.6308 %
||T1||/||T2|| : 6.6786
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 | 110 | | -0.522082 |
| 1 3 | 2 1 | 111 | | 0.658639 |
| 1 3 | 3 1 | 112 | | -0.464866 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 43 1 3 | 12 153 | (-) 24940 | -0.039992 |
| 3 1 1 1 | 13 44 2 3 | 44 154 | (-) 25136 | 0.041835 |
| 3 1 1 1 | 13 44 3 3 | 75 154 | (-) 25167 | 0.047761 |
| 1 1 3 1 | 36 42 1 3 | 145 152 | (-) 24909 | -0.035546 |
| 3 1 2 2 | 22 26 1 1 | 70 119 | (+) 50278 | -0.031609 |
| 3 1 2 2 | 23 26 1 1 | 71 119 | (+) 50279 | 0.036951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.197795
Printed all double excitations greater than 0.029616
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 51976
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 80
Start vector guessed from diagonal
... selected element no. 49
Start vector guessed from diagonal
... selected element no. 50
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1972594225 5.3677019360
2 0.2079788062 5.6593912024
3 0.5173632860 14.0781711505
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.886183894325811
@@ 4 2 -112.875464510698734
@@ 4 3 -112.566080030909319
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1649 %
Double Excitation Contribution : 9.8351 %
||T1||/||T2|| : 3.0278
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | -0.654942 |
| 3 2 | 1 1 | 49 | | 0.654959 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.118025 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.118026 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.118024 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.118025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.189910
Printed all double excitations greater than 0.062722
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.4003 %
Double Excitation Contribution : 11.5997 %
||T1||/||T2|| : 2.7606
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.648479 |
| 3 2 | 1 1 | 49 | | 0.648521 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.134698 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.125890 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.125892 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.134695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.188043
Printed all double excitations greater than 0.068117
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.5304 %
Double Excitation Contribution : 12.4696 %
||T1||/||T2|| : 2.6494
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 81 | | 0.636368 |
| 3 2 | 2 1 | 50 | | 0.636657 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | -0.145793 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | -0.136888 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | -0.136822 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | -0.145720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9435
Printed all single excitations greater than 0.187115
Printed all double excitations greater than 0.070625
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 103842
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 80
Start vector guessed from diagonal
... selected element no. 49
Start vector guessed from diagonal
... selected element no. 50
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1764372634 4.8011021637
2 0.1956795125 5.3247103957
3 0.5186881737 14.1142231791
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.907006053461231
@@ 4 2 -112.887763804409730
@@ 4 3 -112.564755143199008
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3880 %
Double Excitation Contribution (+/-): 0.4556 % / 2.1564 %
||T1||/||T2|| : 6.1061
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.679950 |
| 3 2 | 1 1 | 49 | | 0.679869 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.055964 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.051368 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.051361 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.055975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.197371
Printed all double excitations greater than 0.032323
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.3247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7903 %
Double Excitation Contribution (+/-): 0.4984 % / 2.7113 %
||T1||/||T2|| : 5.4914
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.678729 |
| 3 2 | 1 1 | 49 | | -0.678726 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.065579 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.056366 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.056364 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.065581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.196764
Printed all double excitations greater than 0.035831
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6600 %
Double Excitation Contribution (+/-): 1.1809 % / 3.1591 %
||T1||/||T2|| : 4.6948
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 81 | | 0.667937 |
| 3 2 | 2 1 | 50 | | 0.668640 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | 0.074512 |
| 2 1 3 1 | 15 46 1 2 | 94 101 | (+) 37990 | 0.055270 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | 0.069861 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | (+) 45222 | -0.055208 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | 0.069783 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | 0.074431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.195612
Printed all double excitations greater than 0.041665
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 227
Number of t2 amplitudes : 59043
Total number of amplitudes in ccsd : 59270
Iter. 1: Coupled cluster RSTAR energy : -113.0834433168751332
Iter. 1: Coupled cluster CCSD energy : -112.9409280338625337
Iter. 2: Coupled cluster CCSD energy : -112.9900774782926760
Iter. 3: Coupled cluster CCSD energy : -113.0053114425882370
Iter. 4: Coupled cluster CCSD energy : -113.0043551164120714
Iter. 5: Coupled cluster CCSD energy : -113.0033158695072046
Iter. 6: Coupled cluster CCSD energy : -113.0027858565956933
Iter. 7: Coupled cluster CCSD energy : -113.0024527121335183
Iter. 8: Coupled cluster CCSD energy : -113.0024400450281234
Iter. 9: Coupled cluster CCSD energy : -113.0024293199202674
Iter. 10: Coupled cluster CCSD energy : -113.0024337431826638
Iter. 11: Coupled cluster CCSD energy : -113.0024279884103038
Iter. 12: Coupled cluster CCSD energy : -113.0024284605930518
Iter. 13: Coupled cluster CCSD energy : -113.0024278843442147
Iter. 14: Coupled cluster CCSD energy : -113.0024277445222936
Iter. 15: Coupled cluster CCSD energy : -113.0024276856420897
Iter. 16: Coupled cluster CCSD energy : -113.0024277351324997
Iter. 17: Coupled cluster CCSD energy : -113.0024277283652623
CCSD energy converged to within 0.10D-07 is -113.002427728365
Final 2-norm of the CC vector function: 8.83738924D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.5734392092
Total RSTAR energy: -113.0834433169
Total CCSD energy: -113.0024277284
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59270
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1557792486 4.2389689850
2 0.2675660227 7.2808418459
3 0.4701141794 12.7924575593
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.846648479787120
@@ 1 2 -112.734861705640071
@@ 1 3 -112.532313548923241
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5900 %
Double Excitation Contribution : 8.4100 %
||T1||/||T2|| : 3.3001
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 | 166 | | 0.661257 |
| 3 3 | 1 1 | 197 | | -0.661257 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.137018 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.137018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9550
Printed all single excitations greater than 0.191405
Printed all double excitations greater than 0.058000
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2544 %
Double Excitation Contribution : 8.7456 %
||T1||/||T2|| : 3.2302
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 112 | | -0.228535 |
| 1 1 | 3 3 | 113 | | 0.303834 |
| 2 2 | 1 1 | 166 | | 0.584774 |
| 3 3 | 1 1 | 197 | | 0.584774 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.118048 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.122538 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.118048 |
| 2 3 3 2 | 1 1 1 1 | 80 49 | 56147 | -0.072059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9362
Printed all single excitations greater than 0.191054
Printed all double excitations greater than 0.059146
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6215 %
Double Excitation Contribution : 9.3785 %
||T1||/||T2|| : 3.1085
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 56 | | 0.204884 |
| 1 1 | 1 3 | 111 | | 0.848618 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 2 | 113 56 | 6384 | -0.063936 |
| 2 1 2 1 | 1 1 1 2 | 166 56 | 13751 | 0.077587 |
| 3 1 3 1 | 1 1 1 2 | 197 56 | 19362 | 0.077587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8822
Printed all single excitations greater than 0.190391
Printed all double excitations greater than 0.061249
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118313
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1061569022 2.8886762536
2 0.1322161468 3.5977843702
3 0.3446551493 9.3785436881
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.896270826119235
@@ 1 2 -112.870211581535102
@@ 1 3 -112.657772579045229
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3476 %
Double Excitation Contribution (+/-): 0.8414 % / 0.8111 %
||T1||/||T2|| : 7.7147
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 | 166 | | 0.681003 |
| 3 3 | 1 1 | 197 | | 0.681003 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.064723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.198341
Printed all double excitations greater than 0.025709
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.5978 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9056 %
Double Excitation Contribution (+/-): 0.2681 % / 1.8263 %
||T1||/||T2|| : 6.8371
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 | 166 | | -0.682686 |
| 3 3 | 1 1 | 197 | | 0.682686 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | 0.091554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.197894
Printed all double excitations greater than 0.028944
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4724 %
Double Excitation Contribution (+/-): 0.2899 % / 1.2377 %
||T1||/||T2|| : 8.0288
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | -0.498380 |
| 1 1 | 2 3 | 112 | | 0.587362 |
| 1 1 | 3 3 | 113 | | -0.587623 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 2 1 2 | 166 57 | (-) 13752 | 0.025744 |
| 3 1 3 1 | 1 2 1 2 | 197 57 | (-) 19363 | 0.025744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.198467
Printed all double excitations greater than 0.024719
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1896163959 5.1597246016
2 0.3663727312 9.9695091541
3 0.4091875473 11.1345595632
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.812811332455169
@@ 2 2 -112.636054997115636
@@ 2 3 -112.593240181077391
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5510 %
Double Excitation Contribution : 6.4490 %
||T1||/||T2|| : 3.8087
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.940452 |
| 2 1 | 2 3 | 64 | | -0.195558 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.062845 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.053475 |
| 1 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.069424 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.091310 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.086865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.193444
Printed all double excitations greater than 0.050790
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5447 %
Double Excitation Contribution : 10.4553 %
||T1||/||T2|| : 2.9265
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 | 94 | | -0.502060 |
| 1 2 | 2 1 | 95 | | 0.584007 |
| 1 2 | 3 1 | 96 | | -0.476868 |
| 2 1 | 1 2 | 32 | | 0.223801 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 22 1 3 | 20 132 | 21504 | -0.100750 |
| 2 1 1 1 | 21 23 3 3 | 83 133 | 21731 | 0.081583 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.114511 |
| 1 1 2 1 | 28 20 1 3 | 121 130 | 21277 | 0.087340 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.087025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.189256
Printed all double excitations greater than 0.064669
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 64.0297 %
Double Excitation Contribution : 35.9703 %
||T1||/||T2|| : 1.3342
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 95 | | 0.258655 |
| 1 2 | 3 1 | 96 | | -0.176077 |
| 2 1 | 1 2 | 32 | | -0.694417 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.169755 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.369010 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | -0.181413 |
| 4 1 1 3 | 8 10 1 1 | 8 119 | 50216 | -0.149464 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | -0.244836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9275
Printed all single excitations greater than 0.160037
Printed all double excitations greater than 0.119950
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1410279687 3.8375662419
2 0.3186723011 8.6715144221
3 0.3405907841 9.2679466844
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.861399759617456
@@ 2 2 -112.683755427272942
@@ 2 3 -112.661836944271229
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5586 %
Double Excitation Contribution (+/-): 0.2436 % / 1.1978 %
||T1||/||T2|| : 8.2690
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.950553 |
| 2 1 | 2 3 | 64 | | -0.214462 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.024497 |
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.038238 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.040622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.198553
Printed all double excitations greater than 0.024012
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6942 %
Double Excitation Contribution (+/-): 0.3300 % / 2.9758 %
||T1||/||T2|| : 5.4083
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 | 94 | | -0.341555 |
| 1 2 | 2 1 | 95 | | 0.352255 |
| 1 2 | 3 1 | 96 | | -0.362740 |
| 2 1 | 1 2 | 32 | | -0.722877 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.039916 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.075819 |
| 4 1 1 3 | 8 10 1 1 | 8 119 | (-) 50216 | 0.053228 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | 0.067446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.196666
Printed all double excitations greater than 0.036364
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5944 %
Double Excitation Contribution (+/-): 0.3299 % / 3.0757 %
||T1||/||T2|| : 5.3257
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 | 94 | | -0.422076 |
| 1 2 | 2 1 | 95 | | 0.540728 |
| 1 2 | 3 1 | 96 | | -0.457299 |
| 2 1 | 1 2 | 32 | | 0.487405 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.056661 |
| 2 1 1 1 | 20 22 1 3 | 20 132 | (-) 21504 | 0.041475 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | 0.051242 |
| 4 1 1 3 | 8 10 1 1 | 8 119 | (-) 50216 | -0.048119 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.063228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.196565
Printed all double excitations greater than 0.036909
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1896163959 5.1597246016
2 0.3663727312 9.9695091541
3 0.4091875473 11.1345595632
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.812811332455169
@@ 3 2 -112.636054997115622
@@ 3 3 -112.593240181077377
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5510 %
Double Excitation Contribution : 6.4490 %
||T1||/||T2|| : 3.8087
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.940452 |
| 3 1 | 2 3 | 64 | | -0.195558 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.086865 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.091310 |
| 4 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.069424 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.062845 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | -0.053475 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.193444
Printed all double excitations greater than 0.050790
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5447 %
Double Excitation Contribution : 10.4553 %
||T1||/||T2|| : 2.9265
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 | 110 | | -0.502060 |
| 1 3 | 2 1 | 111 | | 0.584007 |
| 1 3 | 3 1 | 112 | | -0.476868 |
| 3 1 | 1 2 | 32 | | 0.223801 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.087025 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.114511 |
| 3 1 1 1 | 12 43 1 3 | 12 153 | 24940 | 0.087340 |
| 3 1 1 1 | 13 44 3 3 | 75 154 | 25167 | -0.100750 |
| 1 1 3 1 | 29 45 1 3 | 138 155 | 25394 | 0.081583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.189256
Printed all double excitations greater than 0.064669
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 64.0297 %
Double Excitation Contribution : 35.9703 %
||T1||/||T2|| : 1.3342
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 111 | | 0.258655 |
| 1 3 | 3 1 | 112 | | -0.176077 |
| 3 1 | 1 2 | 32 | | -0.694417 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.181413 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.369010 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | -0.169755 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | -0.244836 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | 45132 | -0.149464 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9275
Printed all single excitations greater than 0.160037
Printed all double excitations greater than 0.119950
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1410279687 3.8375662419
2 0.3186723011 8.6715144221
3 0.3405907841 9.2679466844
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.861399759617441
@@ 3 2 -112.683755427272942
@@ 3 3 -112.661836944271215
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5586 %
Double Excitation Contribution (+/-): 0.2436 % / 1.1978 %
||T1||/||T2|| : 8.2690
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.950553 |
| 3 1 | 2 3 | 64 | | -0.214462 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.040622 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.038238 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.024497 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.198553
Printed all double excitations greater than 0.024012
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6942 %
Double Excitation Contribution (+/-): 0.3300 % / 2.9758 %
||T1||/||T2|| : 5.4083
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 | 110 | | -0.341555 |
| 1 3 | 2 1 | 111 | | 0.352255 |
| 1 3 | 3 1 | 112 | | -0.362740 |
| 3 1 | 1 2 | 32 | | -0.722877 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.039916 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | 0.075819 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | 0.067446 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (-) 45132 | 0.053228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.196666
Printed all double excitations greater than 0.036364
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5944 %
Double Excitation Contribution (+/-): 0.3299 % / 3.0757 %
||T1||/||T2|| : 5.3257
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 | 110 | | -0.422076 |
| 1 3 | 2 1 | 111 | | 0.540728 |
| 1 3 | 3 1 | 112 | | -0.457299 |
| 3 1 | 1 2 | 32 | | 0.487405 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.051242 |
| 3 1 1 1 | 13 44 3 3 | 75 154 | (-) 25167 | 0.041475 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.056661 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.063228 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (-) 45132 | -0.048119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.196565
Printed all double excitations greater than 0.036909
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 51976
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1528384510 4.1589458124
2 0.1557797501 4.2389826326
3 0.5204175326 14.1612814289
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.849589277357538
@@ 4 2 -112.846647978247688
@@ 4 3 -112.482010195774592
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0268 %
Double Excitation Contribution : 8.9732 %
||T1||/||T2|| : 3.1850
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | -0.659225 |
| 3 2 | 1 1 | 49 | | 0.659224 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.113042 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.113043 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.113043 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.113043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.190816
Printed all double excitations greater than 0.059910
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.2390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.1254 %
Double Excitation Contribution : 11.8746 %
||T1||/||T2|| : 2.7242
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.648627 |
| 3 2 | 1 1 | 49 | | 0.648629 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.140920 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.127881 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.127881 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.140920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.187750
Printed all double excitations greater than 0.068919
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6229 %
Double Excitation Contribution : 9.3771 %
||T1||/||T2|| : 3.1087
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 81 | | 0.652909 |
| 3 2 | 2 1 | 50 | | 0.652968 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | -0.113169 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | -0.081970 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | -0.081963 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | -0.113158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9443
Printed all single excitations greater than 0.190392
Printed all double excitations greater than 0.061244
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 103842
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1322159037 3.5977777552
2 0.1469810982 3.9995591359
3 0.5189832156 14.1222516787
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.870211824629664
@@ 4 2 -112.855446630122700
@@ 4 3 -112.483444512745947
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5978 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9056 %
Double Excitation Contribution (+/-): 0.2681 % / 1.8264 %
||T1||/||T2|| : 6.8371
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.682686 |
| 3 2 | 1 1 | 49 | | 0.682683 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.051399 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.040154 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.040153 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.051400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.197894
Printed all double excitations greater than 0.028944
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.9996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1581 %
Double Excitation Contribution (+/-): 0.2541 % / 2.5878 %
||T1||/||T2|| : 5.8470
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.681217 |
| 3 2 | 1 1 | 49 | | -0.681215 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.066235 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.047871 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.047871 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.066235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.197138
Printed all double excitations greater than 0.033716
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1635 %
Double Excitation Contribution (+/-): 0.3657 % / 2.4709 %
||T1||/||T2|| : 5.8527
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 81 | | 0.675965 |
| 3 2 | 2 1 | 50 | | 0.676513 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | 0.057224 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | 0.044219 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | 0.044181 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | 0.057178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.197143
Printed all double excitations greater than 0.033684
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 227
Number of t2 amplitudes : 59043
Total number of amplitudes in ccsd : 59270
Iter. 1: Coupled cluster RSTAR energy : -113.0024277283652623
Iter. 1: Coupled cluster CC3 energy : -113.0613005912232296
Iter. 2: Coupled cluster CC3 energy : -113.0531868486232270
Iter. 3: Coupled cluster CC3 energy : -113.0573832816094040
Iter. 4: Coupled cluster CC3 energy : -113.0597431054659836
Iter. 5: Coupled cluster CC3 energy : -113.0595980105481146
Iter. 6: Coupled cluster CC3 energy : -113.0597225827547305
Iter. 7: Coupled cluster CC3 energy : -113.0597565056079503
Iter. 8: Coupled cluster CC3 energy : -113.0597586019217289
Iter. 9: Coupled cluster CC3 energy : -113.0597593583680691
Iter. 10: Coupled cluster CC3 energy : -113.0597592248450383
Iter. 11: Coupled cluster CC3 energy : -113.0597598192581899
Iter. 12: Coupled cluster CC3 energy : -113.0597602365188550
Iter. 13: Coupled cluster CC3 energy : -113.0597602769286709
Iter. 14: Coupled cluster CC3 energy : -113.0597603497679273
Iter. 15: Coupled cluster CC3 energy : -113.0597603563938947
CC3 energy converged to within 0.10D-07 is -113.059760356394
Final 2-norm of the CC vector function: 9.45870666D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.5734392092
Total RSTAR energy: -113.0024277284
Total CC3 energy: -113.0597603564
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59270
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.470114
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1709673852 4.6522592060
2 0.2760428973 7.5115093371
3 0.3984103369 10.8412967498
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.888792971196466
@@ 1 2 -112.783717459085025
@@ 1 3 -112.661350019524590
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.2765 %
Double Excitation Contribution : 14.7235 %
||T1||/||T2|| : 2.4066
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 | 166 | | 0.637788 |
| 3 3 | 1 1 | 197 | | -0.637788 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.200158 |
| 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | 0.099102 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.200158 |
| 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | -0.099102 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.184691
Printed all double excitations greater than 0.076742
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5115 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 63.1911 %
Double Excitation Contribution : 36.8089 %
||T1||/||T2|| : 1.3102
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.180342 |
| 1 1 | 2 3 | 112 | | -0.261040 |
| 1 1 | 3 3 | 113 | | 0.300863 |
| 2 2 | 1 1 | 166 | | 0.435747 |
| 3 3 | 1 1 | 197 | | 0.435747 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.241614 |
| 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | 0.125832 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.380877 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.241614 |
| 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | 0.125832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9297
Printed all single excitations greater than 0.158986
Printed all double excitations greater than 0.121341
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.9078 %
Double Excitation Contribution : 77.0922 %
||T1||/||T2|| : 0.5451
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | -0.159327 |
| 1 1 | 2 3 | 112 | | 0.285225 |
| 1 1 | 3 3 | 113 | | -0.167546 |
| 2 2 | 2 1 | 167 | | 0.181040 |
| 3 3 | 2 1 | 198 | | 0.181040 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | 0.557774 |
| 2 3 3 2 | 1 1 1 1 | 80 49 | 56147 | -0.494808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8697
Printed all single excitations greater than 0.095724
Printed all double excitations greater than 0.175604
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= 0.398410
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171962 4.679328
2 0.272746 7.421793
3 0.422538 11.497853
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= 0.422538
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171637 4.670478
2 0.273573 7.444301
3 0.415732 11.312647
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= 0.415732
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171732 4.673072
2 0.273317 7.437337
3 0.417771 11.368136
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= 0.417771
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171705 4.672328
2 0.273391 7.439348
3 0.417170 11.351777
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= 0.417170
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171709 4.672439
2 0.273370 7.438775
3 0.417350 11.356670
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= 0.417350
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171708 4.672406
2 0.273365 7.438642
3 0.417312 11.355624
Converged root to diff. 0.000038 for root 3 in 7 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.642448824468431
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.8177 %
Double Excitation Contribution : 14.1823 %
||T1||/||T2|| : 2.4599
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 | 166 | | 0.639908 |
| 3 3 | 1 1 | 197 | | -0.639908 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.194998 |
| 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | 0.096427 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.194998 |
| 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | -0.096427 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.185276
Printed all double excitations greater than 0.075319
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4386 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 69.1558 %
Double Excitation Contribution : 30.8442 %
||T1||/||T2|| : 1.4974
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.180255 |
| 1 1 | 2 3 | 112 | | -0.256827 |
| 1 1 | 3 3 | 113 | | 0.302300 |
| 2 2 | 1 1 | 166 | | 0.470828 |
| 3 3 | 1 1 | 197 | | 0.470828 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.225663 |
| 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | 0.115139 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.330381 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.225663 |
| 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | 0.115139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9331
Printed all single excitations greater than 0.166320
Printed all double excitations greater than 0.111075
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.1137 %
Double Excitation Contribution : 73.8863 %
||T1||/||T2|| : 0.5945
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | -0.245915 |
| 1 1 | 2 3 | 112 | | 0.329202 |
| 1 1 | 3 3 | 113 | | -0.173317 |
| 2 2 | 2 1 | 167 | | 0.145935 |
| 3 3 | 2 1 | 198 | | 0.145935 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | 0.393396 |
| 2 3 3 2 | 1 1 1 1 | 80 49 | 56147 | -0.635823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8947
Printed all single excitations greater than 0.102203
Printed all double excitations greater than 0.171914
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= 0.273365
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173451 4.719835
2 0.270653 7.364836
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= 0.270653
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173482 4.720685
2 0.270634 7.364315
Converged root to diff. 0.000019 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.789126760994776
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.9761 %
Double Excitation Contribution : 13.0239 %
||T1||/||T2|| : 2.5842
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 | 166 | | 0.644421 |
| 3 3 | 1 1 | 197 | | -0.644421 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.183668 |
| 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | 0.090366 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.183668 |
| 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | -0.090366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.186522
Printed all double excitations greater than 0.072177
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.4641 %
Double Excitation Contribution : 22.5359 %
||T1||/||T2|| : 1.8540
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.178702 |
| 1 1 | 2 3 | 112 | | -0.247934 |
| 1 1 | 3 3 | 113 | | 0.301279 |
| 2 2 | 1 1 | 166 | | 0.517772 |
| 3 3 | 1 1 | 197 | | 0.517772 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.196842 |
| 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | 0.096602 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.251365 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.196842 |
| 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | 0.096602 |
| 2 3 3 2 | 1 1 1 1 | 80 49 | 56147 | -0.113650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9448
Printed all single excitations greater than 0.176027
Printed all double excitations greater than 0.094944
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.173482
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.174470 4.747572
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.174470
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.174459 4.747284
Converged root to diff. 0.000011 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.885300881506723
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.5421 %
Double Excitation Contribution : 12.4579 %
||T1||/||T2|| : 2.6509
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 | 166 | | 0.646619 |
| 3 3 | 1 1 | 197 | | -0.646619 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.177950 |
| 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | 0.087227 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.177950 |
| 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | -0.087227 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.187128
Printed all double excitations greater than 0.070592
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118313
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.344655
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1321205935 3.5951842318
2 0.1544645802 4.2031950374
3 0.3404217330 9.2633465690
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.927639762894742
@@ 1 2 -112.905295776239839
@@ 1 3 -112.719338623432989
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8800 %
Double Excitation Contribution (+/-): 2.1493 % / 0.9707 %
||T1||/||T2|| : 5.5724
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 | 166 | | 0.675864 |
| 3 3 | 1 1 | 197 | | 0.675864 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.119098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.196855
Printed all double excitations greater than 0.035327
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.2032 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9427 %
Double Excitation Contribution (+/-): 0.3010 % / 3.7563 %
||T1||/||T2|| : 4.8628
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 | 166 | | -0.675726 |
| 3 3 | 1 1 | 197 | | 0.675726 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | 0.150886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.195901
Printed all double excitations greater than 0.040285
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8669 %
Double Excitation Contribution (+/-): 0.3759 % / 1.7572 %
||T1||/||T2|| : 6.7735
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | -0.507476 |
| 1 1 | 2 3 | 112 | | 0.600206 |
| 1 1 | 3 3 | 113 | | -0.556964 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 2 1 2 | 166 57 | (-) 13752 | 0.032501 |
| 3 1 3 1 | 1 2 1 2 | 197 57 | (-) 19363 | 0.032501 |
| 2 2 1 1 | 1 1 3 2 | 63 32 | (-) 27863 | -0.030123 |
| 3 3 1 1 | 1 1 3 2 | 63 32 | (-) 41393 | -0.030123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.197855
Printed all double excitations greater than 0.029210
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= 0.340422
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.132101 3.594653
2 0.154475 4.203491
3 0.340470 9.264661
Converged root to diff. -0.000048 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.719290311772284
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8930 %
Double Excitation Contribution (+/-): 2.1367 % / 0.9703 %
||T1||/||T2|| : 5.5844
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 | 166 | | 0.675912 |
| 3 3 | 1 1 | 197 | | 0.675912 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.118668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.196869
Printed all double excitations greater than 0.035253
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.2035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9580 %
Double Excitation Contribution (+/-): 0.3007 % / 3.7413 %
||T1||/||T2|| : 4.8724
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 | 166 | | -0.675782 |
| 3 3 | 1 1 | 197 | | 0.675782 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | 0.150487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.195916
Printed all double excitations greater than 0.040210
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8682 %
Double Excitation Contribution (+/-): 0.3756 % / 1.7563 %
||T1||/||T2|| : 6.7755
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | -0.507467 |
| 1 1 | 2 3 | 112 | | 0.600225 |
| 1 1 | 3 3 | 113 | | -0.556976 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 2 1 2 | 166 57 | (-) 13752 | 0.032487 |
| 3 1 3 1 | 1 2 1 2 | 197 57 | (-) 19363 | 0.032487 |
| 2 2 1 1 | 1 1 3 2 | 63 32 | (-) 27863 | -0.030121 |
| 3 3 1 1 | 1 1 3 2 | 63 32 | (-) 41393 | -0.030121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.197857
Printed all double excitations greater than 0.029202
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= 0.154475
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.131360 3.574481
2 0.154856 4.213844
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= 0.154856
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.131364 3.574589
2 0.154859 4.213933
Converged root to diff. -0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.904901168591067
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3225 %
Double Excitation Contribution (+/-): 1.7131 % / 0.9644 %
||T1||/||T2|| : 6.0290
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 | 166 | | 0.677549 |
| 3 3 | 1 1 | 197 | | 0.677549 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.102777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.197304
Printed all double excitations greater than 0.032726
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.2139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4874 %
Double Excitation Contribution (+/-): 0.2978 % / 3.2148 %
||T1||/||T2|| : 5.2411
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 | 166 | | -0.677825 |
| 3 3 | 1 1 | 197 | | 0.677825 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | 0.135228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.196456
Printed all double excitations greater than 0.037484
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.131364
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.131300 3.572855
Converged root to diff. 0.000064 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.928460346168535
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3604 %
Double Excitation Contribution (+/-): 1.6760 % / 0.9636 %
||T1||/||T2|| : 6.0732
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 | 166 | | 0.677692 |
| 3 3 | 1 1 | 197 | | 0.677692 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.101291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.197343
Printed all double excitations greater than 0.032494
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.409188
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1965906528 5.3495037852
2 0.3444424756 9.3727565410
3 0.3861408511 10.5074270571
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.863169703601301
@@ 2 2 -112.715317880821004
@@ 2 3 -112.673619505342302
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8779 %
Double Excitation Contribution : 10.1221 %
||T1||/||T2|| : 2.9798
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.926204 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.099415 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.074228 |
| 1 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.078255 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.122286 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.127863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.189608
Printed all double excitations greater than 0.063631
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.2819 %
Double Excitation Contribution : 65.7181 %
||T1||/||T2|| : 0.7223
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 | 94 | | 0.136433 |
| 2 1 | 1 2 | 32 | | -0.524188 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.287599 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.556087 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | -0.171943 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | -0.346973 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9139
Printed all single excitations greater than 0.117101
Printed all double excitations greater than 0.162133
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.4426 %
Double Excitation Contribution : 19.5574 %
||T1||/||T2|| : 2.0281
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 | 94 | | -0.492031 |
| 1 2 | 2 1 | 95 | | 0.562575 |
| 1 2 | 3 1 | 96 | | -0.467147 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.090612 |
| 2 1 1 1 | 20 22 1 3 | 20 132 | 21504 | -0.123860 |
| 2 1 1 1 | 21 23 3 3 | 83 133 | 21731 | 0.091742 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.104734 |
| 1 1 2 1 | 28 20 1 3 | 121 130 | 21277 | 0.110798 |
| 4 3 1 1 | 15 11 1 3 | 15 73 | 45163 | 0.161758 |
| 2 3 3 1 | 15 10 1 3 | 94 72 | 45132 | 0.111967 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | -0.175880 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9496
Printed all single excitations greater than 0.179380
Printed all double excitations greater than 0.088447
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= 0.386141
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.196754 5.353946
2 0.345671 9.406183
3 0.386304 10.511858
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= 0.386304
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.196752 5.353902
2 0.345661 9.405912
3 0.386302 10.511812
Converged root to diff. 0.000002 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.673458344058758
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0201 %
Double Excitation Contribution : 9.9799 %
||T1||/||T2|| : 3.0034
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.926927 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.098369 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.072441 |
| 1 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.078159 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.120630 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.126860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.189758
Printed all double excitations greater than 0.063182
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.8281 %
Double Excitation Contribution : 65.1719 %
||T1||/||T2|| : 0.7310
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 | 94 | | 0.141555 |
| 2 1 | 1 2 | 32 | | -0.525879 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.282672 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.552453 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | -0.175095 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | -0.347101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9126
Printed all single excitations greater than 0.118031
Printed all double excitations greater than 0.161458
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.4957 %
Double Excitation Contribution : 19.5043 %
||T1||/||T2|| : 2.0315
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 | 94 | | -0.491304 |
| 1 2 | 2 1 | 95 | | 0.563267 |
| 1 2 | 3 1 | 96 | | -0.466667 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.092228 |
| 2 1 1 1 | 20 22 1 3 | 20 132 | 21504 | -0.123005 |
| 2 1 1 1 | 21 23 3 3 | 83 133 | 21731 | 0.091153 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.109895 |
| 1 1 2 1 | 28 20 1 3 | 121 130 | 21277 | 0.109502 |
| 4 3 1 1 | 15 11 1 3 | 15 73 | 45163 | 0.158646 |
| 2 3 3 1 | 15 10 1 3 | 94 72 | 45132 | 0.111108 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | -0.176313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9492
Printed all single excitations greater than 0.179439
Printed all double excitations greater than 0.088327
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= 0.345661
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.197050 5.361991
2 0.347696 9.461283
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= 0.347696
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.197033 5.361542
2 0.347598 9.458630
Converged root to diff. 0.000098 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.712162106080171
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2356 %
Double Excitation Contribution : 9.7644 %
||T1||/||T2|| : 3.0399
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.928012 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.096748 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.069733 |
| 1 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.078008 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.118100 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.125289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.189985
Printed all double excitations greater than 0.062496
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.7440 %
Double Excitation Contribution : 64.2560 %
||T1||/||T2|| : 0.7458
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 | 94 | | 0.150341 |
| 1 2 | 2 1 | 95 | | -0.125997 |
| 2 1 | 1 2 | 32 | | -0.528210 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.275021 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.546550 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | -0.179832 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | -0.346695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9189
Printed all single excitations greater than 0.119573
Printed all double excitations greater than 0.160320
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.197033
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.198165 5.392355
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.198165
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.198154 5.392047
Converged root to diff. 0.000011 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.861606268158695
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8824 %
Double Excitation Contribution : 9.1176 %
||T1||/||T2|| : 3.1572
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.931217 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.091590 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.061703 |
| 1 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.077472 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.110475 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.120167 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9550
Printed all single excitations greater than 0.190665
Printed all double excitations greater than 0.060391
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.340591
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1474330507 4.0118573881
2 0.3011746631 8.1953794719
3 0.3466014812 9.4315060715
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.912327305683831
@@ 2 2 -112.758585693296041
@@ 2 3 -112.713158875235678
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6092 %
Double Excitation Contribution (+/-): 0.4149 % / 1.9760 %
||T1||/||T2|| : 6.3895
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.941870 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.042083 |
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.060813 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.053381 |
| 4 1 1 3 | 8 10 1 1 | 8 119 | (-) 50216 | -0.038745 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.038569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9479
Printed all single excitations greater than 0.197595
Printed all double excitations greater than 0.030925
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1954 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.8261 %
Double Excitation Contribution (+/-): 3.6628 % / 17.5110 %
||T1||/||T2|| : 1.9295
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | -0.802015 |
| 2 1 | 2 2 | 33 | | 0.183641 |
| 2 1 | 1 3 | 63 | | 0.264581 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | -0.169853 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.228330 |
| 4 1 1 3 | 8 10 1 1 | 8 119 | (-) 50216 | 0.137066 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | 0.252584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.177568
Printed all double excitations greater than 0.092030
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4315 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.9682 %
Double Excitation Contribution (+/-): 2.7910 % / 17.2409 %
||T1||/||T2|| : 1.9980
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 | 94 | | -0.475281 |
| 1 2 | 2 1 | 95 | | 0.503853 |
| 1 2 | 3 1 | 96 | | -0.482496 |
| 2 1 | 1 2 | 32 | | -0.221249 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | 0.135501 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.239712 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | 0.094199 |
| 4 1 1 3 | 8 10 1 1 | 8 119 | (-) 50216 | -0.102200 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.243586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.178850
Printed all double excitations greater than 0.089514
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= 0.346601
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147372 4.010191
2 0.300941 8.189027
3 0.346465 9.427790
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= 0.346465
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147373 4.010212
2 0.300943 8.189071
3 0.346466 9.427820
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 -112.713294350203469
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0102 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6031 %
Double Excitation Contribution (+/-): 0.4160 % / 1.9809 %
||T1||/||T2|| : 6.3813
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.941810 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.042177 |
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.060908 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.053516 |
| 4 1 1 3 | 8 10 1 1 | 8 119 | (-) 50216 | -0.038787 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.038643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9478
Printed all single excitations greater than 0.197589
Printed all double excitations greater than 0.030964
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.7059 %
Double Excitation Contribution (+/-): 3.7016 % / 17.5925 %
||T1||/||T2|| : 1.9225
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | -0.801153 |
| 2 1 | 2 2 | 33 | | 0.183440 |
| 2 1 | 1 3 | 63 | | 0.265682 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | -0.170854 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.229292 |
| 4 1 1 3 | 8 10 1 1 | 8 119 | (-) 50216 | 0.137112 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | 0.253081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.177433
Printed all double excitations greater than 0.092291
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.4284 %
Double Excitation Contribution (+/-): 2.8630 % / 17.7086 %
||T1||/||T2|| : 1.9650
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 | 94 | | -0.472952 |
| 1 2 | 2 1 | 95 | | 0.500292 |
| 1 2 | 3 1 | 96 | | -0.479793 |
| 2 1 | 1 2 | 32 | | -0.227771 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | 0.137406 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.244211 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | 0.094692 |
| 4 1 1 3 | 8 10 1 1 | 8 119 | (-) 50216 | -0.103218 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.246989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.178245
Printed all double excitations greater than 0.090712
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= 0.300943
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147828 4.022607
2 0.302626 8.234869
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= 0.302626
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147816 4.022284
2 0.302571 8.233365
Converged root to diff. 0.000055 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.757189767522817
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6468 %
Double Excitation Contribution (+/-): 0.4084 % / 1.9448 %
||T1||/||T2|| : 6.4417
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.942240 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.041500 |
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.060135 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.052589 |
| 4 1 1 3 | 8 10 1 1 | 8 119 | (-) 50216 | -0.038466 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.038077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9481
Printed all single excitations greater than 0.197633
Printed all double excitations greater than 0.030680
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.5604 %
Double Excitation Contribution (+/-): 3.4130 % / 17.0267 %
||T1||/||T2|| : 1.9729
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | -0.807197 |
| 2 1 | 2 2 | 33 | | 0.184887 |
| 2 1 | 1 3 | 63 | | 0.257525 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | -0.163275 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.222697 |
| 4 1 1 3 | 8 10 1 1 | 8 119 | (-) 50216 | 0.136630 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | 0.249457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.178393
Printed all double excitations greater than 0.090420
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.147816
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.149246 4.061182
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.149246
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.149234 4.060856
Converged root to diff. 0.000012 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.910526649381609
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7733 %
Double Excitation Contribution (+/-): 0.3866 % / 1.8401 %
||T1||/||T2|| : 6.6265
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.943498 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.039520 |
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.057908 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.049826 |
| 4 1 1 3 | 8 10 1 1 | 8 119 | (-) 50216 | -0.037367 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.036281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9488
Printed all single excitations greater than 0.197761
Printed all double excitations greater than 0.029844
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.409188
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1965906528 5.3495037852
2 0.3444424756 9.3727565410
3 0.3861408511 10.5074270571
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.863169703601315
@@ 3 2 -112.715317880821004
@@ 3 3 -112.673619505342316
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8779 %
Double Excitation Contribution : 10.1221 %
||T1||/||T2|| : 2.9798
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.926204 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.127863 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.122286 |
| 4 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.078255 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.099415 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | -0.074228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.189608
Printed all double excitations greater than 0.063631
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.2819 %
Double Excitation Contribution : 65.7181 %
||T1||/||T2|| : 0.7223
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 | 110 | | 0.136433 |
| 3 1 | 1 2 | 32 | | -0.524188 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.171943 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.556087 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | -0.287599 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | -0.346973 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9139
Printed all single excitations greater than 0.117101
Printed all double excitations greater than 0.162133
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.4426 %
Double Excitation Contribution : 19.5574 %
||T1||/||T2|| : 2.0281
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 | 110 | | -0.492031 |
| 1 3 | 2 1 | 111 | | 0.562575 |
| 1 3 | 3 1 | 112 | | -0.467147 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.104734 |
| 3 1 1 1 | 12 43 1 3 | 12 153 | 24940 | 0.110798 |
| 3 1 1 1 | 13 44 3 3 | 75 154 | 25167 | -0.123860 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | -0.090612 |
| 1 1 3 1 | 29 45 1 3 | 138 155 | 25394 | 0.091742 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | -0.175880 |
| 4 1 1 2 | 8 26 1 1 | 8 119 | 50216 | 0.111967 |
| 4 1 1 2 | 7 26 3 1 | 39 119 | 50247 | 0.161758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9496
Printed all single excitations greater than 0.179380
Printed all double excitations greater than 0.088447
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= 0.386141
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.196754 5.353946
2 0.345671 9.406183
3 0.386304 10.511858
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= 0.386304
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.196752 5.353902
2 0.345661 9.405912
3 0.386302 10.511812
Converged root to diff. 0.000002 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.673458344058758
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0201 %
Double Excitation Contribution : 9.9799 %
||T1||/||T2|| : 3.0034
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.926927 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.126860 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.120630 |
| 4 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.078159 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.098369 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | -0.072441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.189758
Printed all double excitations greater than 0.063182
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.8281 %
Double Excitation Contribution : 65.1719 %
||T1||/||T2|| : 0.7310
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 | 110 | | 0.141555 |
| 3 1 | 1 2 | 32 | | -0.525879 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.175095 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.552453 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | -0.282672 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | -0.347101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9126
Printed all single excitations greater than 0.118031
Printed all double excitations greater than 0.161458
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.4957 %
Double Excitation Contribution : 19.5043 %
||T1||/||T2|| : 2.0315
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 | 110 | | -0.491304 |
| 1 3 | 2 1 | 111 | | 0.563267 |
| 1 3 | 3 1 | 112 | | -0.466667 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.109895 |
| 3 1 1 1 | 12 43 1 3 | 12 153 | 24940 | 0.109502 |
| 3 1 1 1 | 13 44 3 3 | 75 154 | 25167 | -0.123005 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | -0.092228 |
| 1 1 3 1 | 29 45 1 3 | 138 155 | 25394 | 0.091153 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | -0.176313 |
| 4 1 1 2 | 8 26 1 1 | 8 119 | 50216 | 0.111108 |
| 4 1 1 2 | 7 26 3 1 | 39 119 | 50247 | 0.158646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9492
Printed all single excitations greater than 0.179439
Printed all double excitations greater than 0.088327
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= 0.345661
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.197050 5.361991
2 0.347696 9.461283
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= 0.347696
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.197033 5.361542
2 0.347598 9.458630
Converged root to diff. 0.000098 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.712162106080171
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2356 %
Double Excitation Contribution : 9.7644 %
||T1||/||T2|| : 3.0399
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.928012 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.125289 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.118100 |
| 4 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.078008 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.096748 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | -0.069733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.189985
Printed all double excitations greater than 0.062496
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.7440 %
Double Excitation Contribution : 64.2560 %
||T1||/||T2|| : 0.7458
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 | 110 | | 0.150341 |
| 1 3 | 2 1 | 111 | | -0.125997 |
| 3 1 | 1 2 | 32 | | -0.528210 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.179832 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.546550 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | -0.275021 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | -0.346695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9189
Printed all single excitations greater than 0.119573
Printed all double excitations greater than 0.160320
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.197033
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.198165 5.392355
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.198165
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.198154 5.392047
Converged root to diff. 0.000011 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.861606268158710
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8824 %
Double Excitation Contribution : 9.1176 %
||T1||/||T2|| : 3.1572
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.931217 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.120167 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.110475 |
| 4 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.077472 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.091590 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | -0.061703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9550
Printed all single excitations greater than 0.190665
Printed all double excitations greater than 0.060391
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.340591
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1474330507 4.0118573881
2 0.3011746631 8.1953794719
3 0.3466014812 9.4315060715
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.912327305683846
@@ 3 2 -112.758585693296041
@@ 3 3 -112.713158875235678
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6092 %
Double Excitation Contribution (+/-): 0.4149 % / 1.9760 %
||T1||/||T2|| : 6.3895
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.941870 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.053381 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.060813 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.038569 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.042083 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (-) 45132 | -0.038745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9479
Printed all single excitations greater than 0.197595
Printed all double excitations greater than 0.030925
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1954 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.8261 %
Double Excitation Contribution (+/-): 3.6628 % / 17.5110 %
||T1||/||T2|| : 1.9295
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | -0.802015 |
| 3 1 | 2 2 | 33 | | 0.183641 |
| 3 1 | 1 3 | 63 | | 0.264581 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | 0.228330 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | 0.169853 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | 0.252584 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (-) 45132 | 0.137066 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.177568
Printed all double excitations greater than 0.092030
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4315 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.9682 %
Double Excitation Contribution (+/-): 2.7910 % / 17.2409 %
||T1||/||T2|| : 1.9980
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 | 110 | | -0.475281 |
| 1 3 | 2 1 | 111 | | 0.503853 |
| 1 3 | 3 1 | 112 | | -0.482496 |
| 3 1 | 1 2 | 32 | | -0.221249 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.094199 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.239712 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | -0.135501 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.243586 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (-) 45132 | -0.102200 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.178850
Printed all double excitations greater than 0.089514
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= 0.346601
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147372 4.010191
2 0.300941 8.189027
3 0.346465 9.427790
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= 0.346465
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147373 4.010212
2 0.300943 8.189071
3 0.346466 9.427820
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 -112.713294350203469
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0102 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6031 %
Double Excitation Contribution (+/-): 0.4160 % / 1.9809 %
||T1||/||T2|| : 6.3813
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.941810 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.053516 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.060908 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.038643 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.042177 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (-) 45132 | -0.038787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9478
Printed all single excitations greater than 0.197589
Printed all double excitations greater than 0.030964
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.7059 %
Double Excitation Contribution (+/-): 3.7016 % / 17.5925 %
||T1||/||T2|| : 1.9225
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | -0.801153 |
| 3 1 | 2 2 | 33 | | 0.183440 |
| 3 1 | 1 3 | 63 | | 0.265682 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | 0.229292 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | 0.170854 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | 0.253081 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (-) 45132 | 0.137112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.177433
Printed all double excitations greater than 0.092291
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.4284 %
Double Excitation Contribution (+/-): 2.8630 % / 17.7086 %
||T1||/||T2|| : 1.9650
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 | 110 | | -0.472952 |
| 1 3 | 2 1 | 111 | | 0.500292 |
| 1 3 | 3 1 | 112 | | -0.479793 |
| 3 1 | 1 2 | 32 | | -0.227771 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.094692 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.244211 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | -0.137406 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.246989 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (-) 45132 | -0.103218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.178245
Printed all double excitations greater than 0.090712
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= 0.300943
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147828 4.022607
2 0.302626 8.234869
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= 0.302626
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147816 4.022284
2 0.302571 8.233365
Converged root to diff. 0.000055 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.757189767522831
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6468 %
Double Excitation Contribution (+/-): 0.4084 % / 1.9448 %
||T1||/||T2|| : 6.4417
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.942240 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.052589 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.060135 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.038077 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.041500 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (-) 45132 | -0.038466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9481
Printed all single excitations greater than 0.197633
Printed all double excitations greater than 0.030680
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.5604 %
Double Excitation Contribution (+/-): 3.4130 % / 17.0267 %
||T1||/||T2|| : 1.9729
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | -0.807197 |
| 3 1 | 2 2 | 33 | | 0.184887 |
| 3 1 | 1 3 | 63 | | 0.257525 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | 0.222697 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | 0.163275 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | 0.249457 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (-) 45132 | 0.136630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.178393
Printed all double excitations greater than 0.090420
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.147816
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.149246 4.061182
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.149246
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.149234 4.060856
Converged root to diff. 0.000012 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.910526649381623
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7733 %
Double Excitation Contribution (+/-): 0.3866 % / 1.8401 %
||T1||/||T2|| : 6.6265
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.943498 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.049826 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.057908 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.036281 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.039520 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (-) 45132 | -0.037367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9488
Printed all single excitations greater than 0.197761
Printed all double excitations greater than 0.029844
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 51976
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.520418
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1685555880 4.5866308660
2 0.1701811087 4.6308635344
3 0.4265652673 11.6074313789
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.891204768384895
@@ 4 2 -112.889579247682576
@@ 4 3 -112.633195089103083
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.6024 %
Double Excitation Contribution : 19.3976 %
||T1||/||T2|| : 2.0385
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | -0.619835 |
| 3 2 | 1 1 | 49 | | 0.619835 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.184928 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.184928 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.184928 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.184928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.179558
Printed all double excitations greater than 0.088085
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.6309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.8711 %
Double Excitation Contribution : 22.1289 %
||T1||/||T2|| : 1.8759
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.609358 |
| 3 2 | 1 1 | 49 | | 0.609358 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.203694 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.191079 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.191079 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.203694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9480
Printed all single excitations greater than 0.176489
Printed all double excitations greater than 0.094083
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.6074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3068 %
Double Excitation Contribution : 98.6932 %
||T1||/||T2|| : 0.1151
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.047349 |
| 3 2 | 1 1 | 49 | | 0.047349 |
| 4 1 | 1 3 | 33 | | -0.080684 |
| 4 1 | 3 3 | 35 | | 0.031651 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.911534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9181
Printed all single excitations greater than 0.022863
Printed all double excitations greater than 0.198689
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= 0.426565
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.169470 4.611519
2 0.171586 4.669092
3 0.432592 11.771415
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= 0.432592
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.169414 4.609984
2 0.171502 4.666811
3 0.432230 11.761585
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= 0.432230
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.169421 4.610175
2 0.171510 4.667023
3 0.432252 11.762176
Converged root to diff. -0.000022 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.627508330283092
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6102 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.2165 %
Double Excitation Contribution : 17.7835 %
||T1||/||T2|| : 2.1502
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | -0.626197 |
| 3 2 | 1 1 | 49 | | 0.626197 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.175065 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.175065 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.175065 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.175065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.181347
Printed all double excitations greater than 0.084341
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.6670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.3530 %
Double Excitation Contribution : 20.6470 %
||T1||/||T2|| : 1.9604
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.615307 |
| 3 2 | 1 1 | 49 | | 0.615307 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.195484 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.182543 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.182543 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.195484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9488
Printed all single excitations greater than 0.178161
Printed all double excitations greater than 0.090878
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.7622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2563 %
Double Excitation Contribution : 98.7437 %
||T1||/||T2|| : 0.1128
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.042155 |
| 3 2 | 1 1 | 49 | | 0.042155 |
| 4 1 | 1 3 | 33 | | -0.083763 |
| 4 1 | 3 3 | 35 | | 0.032422 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.913295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9196
Printed all single excitations greater than 0.022417
Printed all double excitations greater than 0.198740
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= 0.171510
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171500 4.666759
2 0.174487 4.748043
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= 0.174487
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171477 4.666125
2 0.174458 4.747234
Converged root to diff. 0.000030 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -112.885302721860484
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.1209 %
Double Excitation Contribution : 14.8791 %
||T1||/||T2|| : 2.3918
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | -0.637492 |
| 3 2 | 1 1 | 49 | | 0.637492 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.156076 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.156076 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.156076 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.156076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.184522
Printed all double excitations greater than 0.077147
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.7472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.1466 %
Double Excitation Contribution : 17.8534 %
||T1||/||T2|| : 2.1450
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.626374 |
| 3 2 | 1 1 | 49 | | 0.626374 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.179057 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.165707 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.165707 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.179057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9506
Printed all single excitations greater than 0.181270
Printed all double excitations greater than 0.084507
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.171477
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171502 4.666808
Converged root to diff. -0.000025 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.888258318473589
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.1419 %
Double Excitation Contribution : 14.8581 %
||T1||/||T2|| : 2.3938
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | -0.637572 |
| 3 2 | 1 1 | 49 | | 0.637572 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.155938 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.155938 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.155938 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.155938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.184545
Printed all double excitations greater than 0.077092
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 103842
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.518983
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1543602904 4.2003571678
2 0.1638314472 4.4580804551
3 0.3804348171 10.3521579753
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.905400066032385
@@ 4 2 -112.895928909205395
@@ 4 3 -112.679325539281052
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0177 %
Double Excitation Contribution (+/-): 0.3023 % / 4.6800 %
||T1||/||T2|| : 4.3670
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.672139 |
| 3 2 | 1 1 | 49 | | 0.672139 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.095862 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.079087 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.079087 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.095862 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.194954
Printed all double excitations greater than 0.044642
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.4581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9262 %
Double Excitation Contribution (+/-): 0.3119 % / 5.7619 %
||T1||/||T2|| : 3.9325
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.669341 |
| 3 2 | 1 1 | 49 | | -0.669342 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.108082 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.085179 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.085179 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.108081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.193831
Printed all double excitations greater than 0.049290
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0106 %
Double Excitation Contribution (+/-): 6.3791 % / 92.6103 %
||T1||/||T2|| : 0.1010
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.069996 |
| 3 2 | 1 1 | 49 | | -0.069996 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 3 | 32 63 | (+) 10200 | -0.228118 |
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.873118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9078
Printed all single excitations greater than 0.020106
Printed all double excitations greater than 0.198987
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= 0.380435
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154417 4.201905
2 0.165050 4.491240
3 0.389319 10.593896
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= 0.389319
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154407 4.201641
2 0.164977 4.489244
3 0.388798 10.579738
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= 0.388798
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154401 4.201456
2 0.164971 4.489089
3 0.388829 10.580575
Converged root to diff. -0.000031 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.670931385609947
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7611 %
Double Excitation Contribution (+/-): 0.3017 % / 3.9373 %
||T1||/||T2|| : 4.7530
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.675023 |
| 3 2 | 1 1 | 49 | | 0.675023 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.086373 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.069473 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.069473 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.086373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.195715
Printed all double excitations greater than 0.041177
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.4891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6947 %
Double Excitation Contribution (+/-): 0.3064 % / 4.9989 %
||T1||/||T2|| : 4.2248
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.672350 |
| 3 2 | 1 1 | 49 | | -0.672350 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.099608 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.076245 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.076245 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.099608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.194622
Printed all double excitations greater than 0.046066
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8468 %
Double Excitation Contribution (+/-): 6.5718 % / 92.5814 %
||T1||/||T2|| : 0.0924
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.064074 |
| 3 2 | 1 1 | 49 | | -0.064074 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 3 | 32 63 | (+) 10200 | -0.231863 |
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.872645 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9075
Printed all single excitations greater than 0.018404
Printed all double excitations greater than 0.199151
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= 0.164971
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154827 4.213045
2 0.166634 4.534341
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= 0.166634
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154841 4.213440
2 0.166623 4.534047
Converged root to diff. 0.000011 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -112.893137189077407
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2134 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4640 %
Double Excitation Contribution (+/-): 0.2981 % / 3.2378 %
||T1||/||T2|| : 5.2231
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.677737 |
| 3 2 | 1 1 | 49 | | 0.677737 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.076270 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.059647 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.059647 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.076270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.196432
Printed all double excitations greater than 0.037608
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.5340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4630 %
Double Excitation Contribution (+/-): 0.2983 % / 4.2387 %
||T1||/||T2|| : 4.5870
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.675347 |
| 3 2 | 1 1 | 49 | | -0.675347 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.090238 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.066797 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.066797 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.090238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.195410
Printed all double excitations greater than 0.042600
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.154841
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154849 4.213659
Converged root to diff. -0.000008 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.904911227633860
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4861 %
Double Excitation Contribution (+/-): 0.2979 % / 3.2160 %
||T1||/||T2|| : 5.2401
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.677820 |
| 3 2 | 1 1 | 49 | | 0.677820 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.075946 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.059311 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.059311 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.075946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.196455
Printed all double excitations greater than 0.037491
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -112.5734392092
Total MP2 energy: -113.0255573604
Total CC2 energy: -113.0834433169
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2079779 | 5.65937 | 45645.878 | 91.71 |
| ^1A1 | 2 | 0.2422542 | 6.59207 | 53168.649 | 86.04 |
| ^1A1 | 3 | 0.4490101 | 12.21819 | 98546.316 | 92.01 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1511613 | 4.11331 | 33176.061 | 97.81 |
| ^3A1 | 2 | 0.1764399 | 4.80117 | 38724.081 | 97.39 |
| ^3A1 | 3 | 0.3656852 | 9.95080 | 80258.627 | 98.18 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2152670 | 5.85771 | 47245.642 | 92.48 |
| ^1B1 | 2 | 0.4099531 | 11.15539 | 89974.294 | 91.58 |
| ^1B1 | 3 | 0.4378712 | 11.91508 | 96101.609 | 87.44 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1702938 | 4.63393 | 37375.168 | 98.28 |
| ^3B1 | 2 | 0.3420531 | 9.30774 | 75071.968 | 96.67 |
| ^3B1 | 3 | 0.3866347 | 10.52086 | 84856.498 | 97.81 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2152670 | 5.85771 | 47245.642 | 92.48 |
| ^1B2 | 2 | 0.4099531 | 11.15539 | 89974.294 | 91.58 |
| ^1B2 | 3 | 0.4378712 | 11.91508 | 96101.609 | 87.44 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1702938 | 4.63393 | 37375.168 | 98.28 |
| ^3B2 | 2 | 0.3420531 | 9.30774 | 75071.968 | 96.67 |
| ^3B2 | 3 | 0.3866347 | 10.52086 | 84856.498 | 97.81 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.1972594 | 5.36770 | 43293.439 | 90.16 |
| ^1A2 | 2 | 0.2079788 | 5.65939 | 45646.071 | 88.40 |
| ^1A2 | 3 | 0.5173633 | 14.07817 | 113548.115 | 87.53 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.1764373 | 4.80110 | 38723.503 | 97.39 |
| ^3A2 | 2 | 0.1956795 | 5.32471 | 42946.688 | 96.79 |
| ^3A2 | 3 | 0.5186882 | 14.11422 | 113838.895 | 95.66 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.8754653917
2 ^1A1 -112.8411891252
3 ^1A1 -112.6344332569
1 ^3A1 -112.9322820605
2 ^3A1 -112.9070034188
3 ^3A1 -112.7177581001
1 ^1B1 -112.8681763317
2 ^1B1 -112.6734902650
3 ^1B1 -112.6455721634
1 ^3B1 -112.9131495180
2 ^3B1 -112.7413902582
3 ^3B1 -112.6968086584
1 ^1B2 -112.8681763317
2 ^1B2 -112.6734902650
3 ^1B2 -112.6455721634
1 ^3B2 -112.9131495180
2 ^3B2 -112.7413902582
3 ^3B2 -112.6968086584
1 ^1A2 -112.8861838943
2 ^1A2 -112.8754645107
3 ^1A2 -112.5660800309
1 ^3A2 -112.9070060535
2 ^3A2 -112.8877638044
3 ^3A2 -112.5647551432
Total SCF energy: -112.5734392092
Total RSTAR energy: -113.0834433169
Total CCSD energy: -113.0024277284
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1557792 | 4.23897 | 34189.593 | 91.59 |
| ^1A1 | 2 | 0.2675660 | 7.28084 | 58723.954 | 91.25 |
| ^1A1 | 3 | 0.4701142 | 12.79246 | 103178.135 | 90.62 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1061569 | 2.88868 | 23298.747 | 98.35 |
| ^3A1 | 2 | 0.1322161 | 3.59778 | 29018.090 | 97.91 |
| ^3A1 | 3 | 0.3446551 | 9.37854 | 75643.061 | 98.47 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1896164 | 5.15972 | 41615.988 | 93.55 |
| ^1B1 | 2 | 0.3663727 | 9.96951 | 80409.519 | 89.54 |
| ^1B1 | 3 | 0.4091875 | 11.13456 | 89806.285 | 64.03 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1410280 | 3.83757 | 30952.061 | 98.56 |
| ^3B1 | 2 | 0.3186723 | 8.67151 | 69940.485 | 96.69 |
| ^3B1 | 3 | 0.3405908 | 9.26795 | 74751.036 | 96.59 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1896164 | 5.15972 | 41615.988 | 93.55 |
| ^1B2 | 2 | 0.3663727 | 9.96951 | 80409.519 | 89.54 |
| ^1B2 | 3 | 0.4091875 | 11.13456 | 89806.285 | 64.03 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1410280 | 3.83757 | 30952.061 | 98.56 |
| ^3B2 | 2 | 0.3186723 | 8.67151 | 69940.485 | 96.69 |
| ^3B2 | 3 | 0.3405908 | 9.26795 | 74751.036 | 96.59 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.1528385 | 4.15895 | 33544.162 | 91.03 |
| ^1A2 | 2 | 0.1557798 | 4.23898 | 34189.703 | 88.13 |
| ^1A2 | 3 | 0.5204175 | 14.16128 | 114218.445 | 90.62 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.1322159 | 3.59778 | 29018.036 | 97.91 |
| ^3A2 | 2 | 0.1469811 | 3.99956 | 32258.622 | 97.16 |
| ^3A2 | 3 | 0.5189832 | 14.12225 | 113903.649 | 97.16 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.8466484798
2 ^1A1 -112.7348617056
3 ^1A1 -112.5323135489
1 ^3A1 -112.8962708261
2 ^3A1 -112.8702115815
3 ^3A1 -112.6577725790
1 ^1B1 -112.8128113325
2 ^1B1 -112.6360549971
3 ^1B1 -112.5932401811
1 ^3B1 -112.8613997596
2 ^3B1 -112.6837554273
3 ^3B1 -112.6618369443
1 ^1B2 -112.8128113325
2 ^1B2 -112.6360549971
3 ^1B2 -112.5932401811
1 ^3B2 -112.8613997596
2 ^3B2 -112.6837554273
3 ^3B2 -112.6618369443
1 ^1A2 -112.8495892774
2 ^1A2 -112.8466479782
3 ^1A2 -112.4820101958
1 ^3A2 -112.8702118246
2 ^3A2 -112.8554466301
3 ^3A2 -112.4834445127
Total SCF energy: -112.5734392092
Total RSTAR energy: -113.0024277284
Total CC3 energy: -113.0597603564
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1744595 | 4.74728 | 38289.429 | 87.54 |
| ^1A1 | 2 | 0.2706336 | 7.36431 | 59397.208 | 77.46 |
| ^1A1 | 3 | 0.4173115 | 11.35562 | 91589.294 | 26.11 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1313000 | 3.57286 | 28817.021 | 97.36 |
| ^3A1 | 2 | 0.1548592 | 4.21393 | 33987.663 | 96.49 |
| ^3A1 | 3 | 0.3404700 | 9.26466 | 74724.537 | 97.87 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1981541 | 5.39205 | 43489.795 | 90.88 |
| ^1B1 | 2 | 0.3475983 | 9.45863 | 76288.997 | 35.74 |
| ^1B1 | 3 | 0.3863020 | 10.51181 | 84783.491 | 80.50 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1492337 | 4.06086 | 32753.013 | 97.77 |
| ^3B1 | 2 | 0.3025706 | 8.23336 | 66406.568 | 79.56 |
| ^3B1 | 3 | 0.3464660 | 9.42782 | 76040.498 | 79.43 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1981541 | 5.39205 | 43489.795 | 90.88 |
| ^1B2 | 2 | 0.3475983 | 9.45863 | 76288.997 | 35.74 |
| ^1B2 | 3 | 0.3863020 | 10.51181 | 84783.491 | 80.50 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1492337 | 4.06086 | 32753.013 | 97.77 |
| ^3B2 | 2 | 0.3025706 | 8.23336 | 66406.568 | 79.56 |
| ^3B2 | 3 | 0.3464660 | 9.42782 | 76040.498 | 79.43 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.1715020 | 4.66681 | 37640.346 | 85.14 |
| ^1A2 | 2 | 0.1744576 | 4.74723 | 38289.025 | 82.15 |
| ^1A2 | 3 | 0.4322520 | 11.76218 | 94868.353 | 1.26 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.1548491 | 4.21366 | 33985.455 | 96.49 |
| ^3A2 | 2 | 0.1666232 | 4.53405 | 36569.558 | 95.46 |
| ^3A2 | 3 | 0.3888290 | 10.58057 | 85338.094 | 0.85 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.8853008815
2 ^1A1 -112.7891267610
3 ^1A1 -112.6424488245
1 ^3A1 -112.9284603462
2 ^3A1 -112.9049011686
3 ^3A1 -112.7192903118
1 ^1B1 -112.8616062682
2 ^1B1 -112.7121621061
3 ^1B1 -112.6734583441
1 ^3B1 -112.9105266494
2 ^3B1 -112.7571897675
3 ^3B1 -112.7132943502
1 ^1B2 -112.8616062682
2 ^1B2 -112.7121621061
3 ^1B2 -112.6734583441
1 ^3B2 -112.9105266494
2 ^3B2 -112.7571897675
3 ^3B2 -112.7132943502
1 ^1A2 -112.8882583185
2 ^1A2 -112.8853027219
3 ^1A2 -112.6275083303
1 ^3A2 -112.9049112276
2 ^3A2 -112.8931371891
3 ^3A2 -112.6709313856
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 67714.280 17005.482
Date and time (Linux) : Wed Jan 22 20:52:08 2020
Host name : nazare034.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 18 hours 48 minutes 42 seconds
Total wall time used in DALTON: 4 hours 43 minutes 28 seconds
Date and time (Linux) : Wed Jan 22 20:52:08 2020
Host name : nazare034.cluster
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