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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 16:02:01 2020
Host name : nazare013.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 2.700
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 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 1.15735304 Isotope 1
6 : 0.00000000 0.00000000 -1.54264696 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 -1.5426469593
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.1573530407
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 : 1.428778 0.000000
Max interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr)
between atoms 2 and 1, "O " and "C ".
Min YX interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: O C 1.428778
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 13.996319 0.000000 1.000000 0.000000
IC 13.996319 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 36107.99 MHz ( 1.204433 cm-1)
@ Nuclear repulsion energy : 17.777777777778 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 0.00294257 0.00747927 0.02494815
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 4.25 seconds
Total CPU time used in HERMIT: 4.56 seconds
Total wall time used in HERMIT: 1.15 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
-20.682591 -11.341144 -1.451340 -0.805453 -0.502728
-0.221644
Huckel EWMO eigenvalues for symmetry : 2
-0.669854 -0.353246
Huckel EWMO eigenvalues for symmetry : 3
-0.669854 -0.353246
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 16:02:02 2020
Host name : nazare013.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 1.15 seconds
WALL time used in FORMSUP is 0.57 seconds
@ 1 -112.436952712 2.05D+00 -1.12D+02 5 1 1 0
Virial theorem: -V/T = 2.001623
@ MULPOP C 0.73; O -0.73;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -112.576707186 1.14D+00 -1.40D-01 5 1 1 0
Virial theorem: -V/T = 2.016494
@ MULPOP C 0.10; O -0.10;
2 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 3 -112.635326653 3.07D-01 -5.86D-02 5 1 1 0
Virial theorem: -V/T = 2.005382
@ MULPOP C 0.44; O -0.44;
3 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 4 -112.639754521 7.90D-02 -4.43D-03 5 1 1 0
Virial theorem: -V/T = 2.008150
@ MULPOP C 0.41; O -0.41;
4 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 5 -112.640562637 3.04D-02 -8.08D-04 5 1 1 0
Virial theorem: -V/T = 2.008226
@ MULPOP C 0.40; O -0.40;
5 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 6 -112.640804316 1.71D-02 -2.42D-04 5 1 1 0
Virial theorem: -V/T = 2.008157
@ MULPOP C 0.40; O -0.40;
6 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 7 -112.640863634 2.30D-03 -5.93D-05 5 1 1 0
Virial theorem: -V/T = 2.008183
@ MULPOP C 0.41; O -0.41;
-----------------------------------------------------------------------------
@ 8 -112.640864987 3.66D-04 -1.35D-06 5 1 1 0
Virial theorem: -V/T = 2.008182
@ MULPOP C 0.41; O -0.41;
-----------------------------------------------------------------------------
@ 9 -112.640865012 3.21D-05 -2.50D-08 5 1 1 0
Virial theorem: -V/T = 2.008180
@ MULPOP C 0.41; O -0.41;
-----------------------------------------------------------------------------
@ 10 -112.640865012 5.09D-06 -1.29D-10 5 1 1 0
Virial theorem: -V/T = 2.008180
@ MULPOP C 0.41; O -0.41;
-----------------------------------------------------------------------------
@ 11 -112.640865012 9.70D-07 -1.65D-12 5 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -112.640865011929 9.70D-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 -20.65817314 -11.47719101 -1.34516322 -0.79346443 -0.55803609
0.19015412 0.19913986 0.42703622 0.46217540 0.55184455
0.71010239 0.79479704 0.89360237 1.21868631 1.27543976
1.54788277 1.69653491 1.86191296 1.99538787 2.02369372
2.10135418 2.48424825 2.60120183 3.47148436 3.59905374
2 B1 -0.53518979 0.03690739 0.27907027 0.57044222 0.70447134
0.96928263 1.53575027 1.80332643 1.84201004 1.99194766
2.25841459 2.59735212 3.42762998 3.87676756 3.99620442
4.13464435 4.74630735 5.06810037 6.13351764 6.16273315
6.38681576
3 B2 -0.53518979 0.03690739 0.27907027 0.57044222 0.70447134
0.96928263 1.53575027 1.80332643 1.84201004 1.99194766
2.25841459 2.59735212 3.42762998 3.87676756 3.99620442
4.13464435 4.74630735 5.06810037 6.13351764 6.16273315
6.38681576
4 A2 0.55184455 1.27543976 1.69653491 2.02369372 3.59905374
3.79206977 4.19431412 5.00759242 5.48854575 6.24015779
7.35338197 9.32018728 9.66543350 11.68614775 12.12979955
21.46725310
E(LUMO) : 0.03690739 au (symmetry 2)
- E(HOMO) : -0.53518979 au (symmetry 2)
------------------------------------------
gap : 0.57209718 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 2.475 0.903
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -112.640865011929
@ Nuclear repulsion: 17.777777777778
@ Electronic energy: -130.418642789707
@ Final gradient norm: 0.000000969939
Date and time (Linux) : Wed Jan 22 16:02:03 2020
Host name : nazare013.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 1.0023 -0.0059 -0.0039 0.0011 0.0124 -0.0025
2 C :s -0.0000 0.0070 0.3215 0.8142 0.4166 -0.2778 0.2173
3 C :s 0.0008 0.0056 0.0092 0.0225 -0.0366 -1.4010 0.0896
4 C :s -0.0029 -0.0144 -0.0574 -0.0130 0.1000 0.0892 0.5767
5 C :s -0.0000 -0.0058 -0.0589 -0.1210 0.1808 6.3965 1.0252
6 C :pz 0.0002 0.0179 0.2027 0.0079 -0.7027 0.1765 0.1388
7 C :pz -0.0001 -0.0098 0.0022 0.0029 0.0033 -0.1970 0.2124
8 C :pz -0.0016 -0.0107 -0.0751 -0.0298 0.0978 1.1310 -0.5940
9 C :pz -0.0001 -0.0044 -0.0414 -0.0270 0.1099 0.2778 2.3301
10 C :dxx -0.0001 -0.0008 -0.0014 0.0009 0.0044 0.0243 -0.0090
11 C :dyy -0.0001 -0.0008 -0.0014 0.0009 0.0044 0.0243 -0.0090
12 C :dzz 0.0003 -0.0016 0.0040 0.0045 -0.0011 0.0181 0.0106
13 C :dxx 0.0009 0.0034 -0.0027 -0.0022 -0.0091 -0.3001 0.0808
14 C :dyy 0.0009 0.0034 -0.0027 -0.0022 -0.0091 -0.3001 0.0808
15 C :dzz -0.0016 0.0075 0.0084 -0.0054 -0.0271 -0.2728 -0.0682
16 C :dxx 0.0001 0.0012 -0.0031 0.0067 -0.0097 -0.9564 0.0540
17 C :dyy 0.0001 0.0012 -0.0031 0.0067 -0.0097 -0.9564 0.0540
18 C :dzz -0.0003 0.0014 0.0033 0.0059 -0.0096 -0.8296 0.4639
22 C :fxxz 0.0000 0.0005 0.0030 0.0009 -0.0044 -0.0998 0.1002
23 C :fyyz 0.0000 0.0005 0.0030 0.0009 -0.0044 -0.0998 0.1002
24 C :fzzz -0.0002 0.0008 0.0053 0.0011 -0.0029 -0.0771 0.1508
26 C :g500 -0.0001 -0.0005 0.0000 0.0008 0.0014 0.0130 -0.0103
30 C :g500 0.0001 -0.0006 0.0004 0.0011 0.0007 0.0072 0.0126
31 O :s 1.0017 -0.0001 -0.0084 -0.0003 0.0017 -0.0125 -0.0277
32 O :s 0.0062 0.0003 0.8529 -0.4038 0.0884 -0.1650 -0.3443
33 O :s 0.0003 -0.0004 0.0058 -0.0058 0.0016 0.1647 0.3484
34 O :s -0.0026 -0.0005 -0.0124 -0.0072 0.0033 0.1787 0.3768
35 O :s -0.0021 0.0003 -0.0386 -0.0643 0.0221 -2.0140 -4.5474
36 O :pz -0.0097 -0.0003 -0.1119 -0.4714 0.5898 -0.0348 0.2073
37 O :pz 0.0069 -0.0007 0.0056 0.0071 -0.0022 0.0446 0.0175
38 O :pz -0.0009 0.0031 -0.0275 0.0002 -0.0084 -0.1274 -0.0133
39 O :pz 0.0020 0.0001 0.0158 0.0246 0.0205 0.4347 1.2203
40 O :dxx -0.0007 -0.0000 0.0018 -0.0018 0.0009 0.0050 0.0107
41 O :dyy -0.0007 -0.0000 0.0018 -0.0018 0.0009 0.0050 0.0107
43 O :dxx 0.0017 -0.0000 -0.0035 -0.0005 0.0010 0.0113 0.0200
44 O :dyy 0.0017 -0.0000 -0.0035 -0.0005 0.0010 0.0113 0.0200
45 O :dzz 0.0014 -0.0001 -0.0002 0.0049 -0.0036 0.0191 0.0449
46 O :dxx 0.0003 -0.0002 0.0025 -0.0040 0.0039 0.1756 0.3604
47 O :dyy 0.0003 -0.0002 0.0025 -0.0040 0.0039 0.1756 0.3604
48 O :dzz 0.0011 -0.0004 0.0136 0.0118 -0.0167 0.0852 0.1946
52 O :fxxz 0.0004 -0.0002 0.0037 0.0017 -0.0002 0.0216 0.0162
53 O :fyyz 0.0004 -0.0002 0.0037 0.0017 -0.0002 0.0216 0.0162
54 O :fzzz 0.0003 -0.0003 0.0010 -0.0010 0.0035 0.0315 0.0338
Orbital 8 9 10 11 12 13 14
1 C :s -0.0032 -0.0094 -0.0000 0.0031 -0.0636 -0.0233 0.0491
2 C :s 0.2917 -0.2227 -0.0000 0.0283 -0.9101 -0.1129 0.2789
3 C :s -0.0300 -0.4808 -0.0000 0.0895 3.4623 0.6574 -0.4204
4 C :s 1.7677 2.2362 0.0000 -1.3906 -2.9935 -0.3983 -2.7174
5 C :s -1.5546 1.1101 0.0000 -3.7490 -7.5062 0.5908 -0.9085
6 C :pz 0.6501 -0.4692 -0.0000 -0.0124 0.0594 1.0045 0.6718
7 C :pz -1.0268 -0.3313 0.0000 0.8398 -0.0942 1.0146 5.0647
8 C :pz 5.2302 2.5814 -0.0000 -4.3817 0.2496 -3.7815 -22.9882
9 C :pz -1.4693 1.1184 0.0000 -1.9619 -0.4303 1.9032 -0.7311
10 C :dxx 0.0230 -0.0060 0.2016 -0.0132 -0.0240 -0.0939 0.0672
11 C :dyy 0.0230 -0.0060 -0.2016 -0.0132 -0.0240 -0.0939 0.0672
12 C :dzz -0.0210 0.0385 0.0000 0.0194 -0.0975 0.1732 -0.2524
13 C :dxx -0.1049 -0.0514 -1.0417 0.0883 0.5646 0.5990 -0.5093
14 C :dyy -0.1049 -0.0514 1.0417 0.0883 0.5646 0.5990 -0.5093
15 C :dzz 0.1386 -0.1562 -0.0000 -0.1484 0.9613 -0.8504 1.2922
16 C :dxx 0.2806 -0.2105 0.6495 -0.0435 2.1487 -0.0590 -0.2635
17 C :dyy 0.2806 -0.2105 -0.6495 -0.0435 2.1487 -0.0590 -0.2635
18 C :dzz 0.4536 1.0219 0.0000 -0.5270 1.7014 1.6679 -3.1711
19 C :fxxz -0.0234 -0.0046 -0.0001 0.0197 0.0011 0.0288 0.1000
20 C :fyyz -0.0234 -0.0046 0.0001 0.0197 0.0011 0.0288 0.1000
21 C :fzzz -0.0206 -0.0015 0.0000 0.0028 0.0048 0.0148 0.0981
22 C :fxxz -0.4828 -0.1900 0.0045 0.3503 -0.0101 0.4514 2.2147
23 C :fyyz -0.4828 -0.1900 -0.0045 0.3503 -0.0101 0.4514 2.2147
24 C :fzzz -0.4315 -0.0219 0.0000 0.2863 -0.0363 0.5446 2.0821
25 C :g500 0.0090 -0.0041 0.0970 -0.0071 0.0005 -0.0437 0.0378
26 C :g500 0.0181 -0.0083 0.0000 -0.0143 0.0009 -0.0874 0.0756
27 C :g500 -0.0008 0.0084 0.0970 0.0091 -0.0323 0.0377 -0.0800
28 C :g500 0.0090 -0.0041 -0.0970 -0.0071 0.0005 -0.0437 0.0378
29 C :g500 -0.0008 0.0084 -0.0970 0.0091 -0.0323 0.0377 -0.0800
30 C :g500 -0.0045 0.0285 0.0000 0.0026 -0.0374 0.0928 -0.1428
31 O :s 0.0368 0.0258 0.0000 0.1290 0.0106 -0.0219 -0.0090
32 O :s -0.1384 0.1254 0.0000 0.1612 0.0129 -0.1345 -0.1097
33 O :s -0.3205 -0.0592 0.0000 -1.6435 -0.1640 0.3548 -0.3452
34 O :s -0.4088 -0.1327 -0.0000 -2.0623 -0.1187 0.2719 -0.6731
35 O :s 0.8941 -3.0534 -0.0000 14.7973 1.1344 -5.3494 11.8520
36 O :pz 0.2776 -0.5565 0.0000 0.1142 -0.1941 0.4889 -0.4005
37 O :pz 0.1902 0.0853 -0.0000 -0.3006 0.2018 -0.6679 0.8524
38 O :pz -0.7888 -0.3082 -0.0000 1.0928 -0.9168 2.7790 -3.3240
39 O :pz 1.7212 2.4039 -0.0000 -3.5856 0.6862 0.2174 -3.6367
40 O :dxx -0.0142 -0.0044 0.0040 -0.0529 -0.0032 0.0081 -0.0061
41 O :dyy -0.0142 -0.0044 -0.0040 -0.0529 -0.0032 0.0081 -0.0061
42 O :dzz -0.0155 -0.0162 0.0000 -0.0493 -0.0056 0.0060 0.0200
43 O :dxx -0.0339 -0.0167 -0.0072 -0.1037 -0.0130 0.0209 -0.0071
44 O :dyy -0.0339 -0.0167 0.0072 -0.1037 -0.0130 0.0209 -0.0071
45 O :dzz 0.0142 0.0461 -0.0000 -0.1595 -0.0158 0.0584 -0.1396
46 O :dxx -0.2749 0.0189 0.0225 -1.6117 -0.1354 0.3122 -0.4161
47 O :dyy -0.2749 0.0189 -0.0225 -1.6117 -0.1354 0.3122 -0.4161
48 O :dzz -0.4448 -0.4398 0.0000 -1.3372 -0.1485 0.2569 -0.0695
49 O :fxxz 0.0078 0.0091 -0.0009 -0.0066 0.0041 -0.0113 0.0129
50 O :fyyz 0.0078 0.0091 0.0009 -0.0066 0.0041 -0.0113 0.0129
52 O :fxxz 0.1020 0.0736 0.0004 -0.1221 0.0796 -0.2604 0.3125
53 O :fyyz 0.1020 0.0736 -0.0004 -0.1221 0.0796 -0.2604 0.3125
54 O :fzzz 0.1304 0.1248 -0.0000 -0.1602 0.0875 -0.2598 0.2329
55 O :g500 -0.0040 -0.0006 0.0010 -0.0184 -0.0018 0.0042 -0.0040
56 O :g500 -0.0081 -0.0012 0.0000 -0.0368 -0.0037 0.0084 -0.0080
57 O :g500 -0.0071 -0.0037 0.0015 -0.0373 -0.0005 0.0036 -0.0033
58 O :g500 -0.0040 -0.0006 -0.0010 -0.0184 -0.0018 0.0042 -0.0040
59 O :g500 -0.0071 -0.0037 -0.0015 -0.0373 -0.0005 0.0036 -0.0033
60 O :g500 -0.0069 -0.0075 0.0000 -0.0151 -0.0008 -0.0014 0.0167
Orbital 15
10 C :dxx 0.0460
11 C :dyy -0.0460
13 C :dxx -0.2550
14 C :dyy 0.2550
16 C :dxx 0.2097
17 C :dyy -0.2097
19 C :fxxz 0.0108
20 C :fyyz -0.0108
22 C :fxxz -0.0954
23 C :fyyz 0.0954
25 C :g500 0.0217
27 C :g500 0.0241
28 C :g500 -0.0217
29 C :g500 -0.0241
40 O :dxx -0.0393
41 O :dyy 0.0393
43 O :dxx 0.1210
44 O :dyy -0.1210
46 O :dxx -0.5104
47 O :dyy 0.5104
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :px -0.3648 -0.7528 -0.5400 -0.1881 -0.0436 1.2100 -0.1708
2 C :px -0.0013 -0.0898 1.0396 -0.1118 -0.1072 2.9215 0.3532
3 C :px 0.0400 0.4517 -4.7782 0.5394 0.4644 -12.3883 -1.6540
4 C :px 0.0110 -0.4660 1.9895 0.7050 -0.7384 1.2744 -0.2102
5 C :dxz -0.0049 0.0044 -0.0036 -0.0545 -0.4128 -0.0435 -0.4513
6 C :dxz -0.0231 -0.0025 0.0015 0.2722 2.1277 0.2600 2.8054
7 C :dxz -0.0313 0.0191 -0.0050 0.0205 -1.7841 -0.1511 -1.4526
8 C :fxxx -0.0004 -0.0036 0.0264 -0.0032 -0.0040 0.0662 0.0072
9 C :fxyy -0.0004 -0.0036 0.0264 -0.0032 -0.0040 0.0662 0.0072
10 C :fxzz -0.0021 -0.0021 0.0267 -0.0043 0.0018 0.0645 0.0077
11 C :fxxx -0.0029 -0.0504 0.4905 -0.0636 -0.0480 1.3357 0.1353
12 C :fxyy -0.0029 -0.0504 0.4905 -0.0636 -0.0480 1.3357 0.1353
13 C :fxzz -0.0096 -0.0456 0.4917 -0.0244 -0.1064 1.3488 0.1259
14 C :g500 0.0003 0.0014 -0.0009 -0.0288 -0.1941 -0.0229 -0.2274
15 C :g500 0.0003 0.0014 -0.0009 -0.0288 -0.1941 -0.0229 -0.2274
16 C :g500 -0.0007 0.0009 -0.0009 -0.0210 -0.2017 -0.0216 -0.2533
17 O :px -0.8202 0.4501 0.0218 0.6675 0.0871 0.1301 -0.1260
18 O :px 0.0046 0.0796 -0.0285 -1.2798 0.0832 -0.1792 -0.1187
19 O :px 0.0094 -0.3109 0.0916 4.9144 -0.3193 0.6740 0.3339
20 O :px -0.0322 0.2637 -0.0968 -2.2612 1.2462 -0.1401 1.0912
21 O :dxz 0.0031 0.0012 0.0021 -0.0010 0.0021 -0.0008 -0.0553
22 O :dxz 0.0053 0.0047 0.0053 -0.0094 0.0394 0.0115 0.1271
23 O :dxz 0.0231 0.0057 0.0116 0.0647 -0.1150 -0.0266 -1.2466
24 O :fxxx -0.0003 0.0016 0.0001 -0.0216 0.0020 -0.0022 0.0001
25 O :fxyy -0.0003 0.0016 0.0001 -0.0216 0.0020 -0.0022 0.0001
26 O :fxzz -0.0009 0.0011 -0.0000 -0.0186 -0.0016 -0.0008 -0.0029
27 O :fxxx -0.0009 0.0353 -0.0071 -0.5394 0.0347 -0.0667 -0.0413
28 O :fxyy -0.0009 0.0353 -0.0071 -0.5394 0.0347 -0.0667 -0.0413
29 O :fxzz -0.0052 0.0354 -0.0137 -0.5562 0.0518 -0.0733 -0.0116
Orbital 8 9 10 11
1 C :px -0.0751 0.0000 0.0335 -1.0257
2 C :px 0.1681 -0.0000 0.1009 2.5211
3 C :px -0.8905 0.0000 -0.2378 -11.6750
4 C :px -0.0771 -0.0000 0.5301 1.3313
5 C :dxz 0.7897 -0.0000 0.6005 -0.0137
6 C :dxz -4.7666 0.0000 -3.7534 0.0172
7 C :dxz 0.6810 -0.0000 1.0202 0.0280
8 C :fxxx 0.0085 -0.0230 0.0054 0.0951
9 C :fxyy 0.0085 0.0690 0.0054 0.0951
10 C :fxzz -0.0012 0.0000 -0.0412 0.1012
11 C :fxxx 0.0970 0.2146 -0.0907 1.6969
12 C :fxyy 0.0970 -0.6437 -0.0907 1.6969
13 C :fxzz 0.1384 -0.0000 0.4213 1.6578
14 C :g500 0.4080 0.0007 0.3036 -0.0050
15 C :g500 0.4080 -0.0021 0.3036 -0.0050
16 C :g500 0.3994 -0.0000 0.3268 0.0022
17 O :px 0.4914 -0.0000 -0.4581 -0.1001
18 O :px 2.4625 0.0000 -2.7717 -0.5452
19 O :px -9.1143 0.0000 10.1544 1.9599
20 O :px 0.9842 0.0000 -1.5731 -0.2618
21 O :dxz -0.0245 -0.0000 -0.0154 0.0017
22 O :dxz 0.0605 0.0000 0.0542 -0.0285
23 O :dxz -0.6483 0.0000 0.0869 0.1167
24 O :fxxx 0.0400 -0.0011 -0.0461 -0.0074
25 O :fxyy 0.0400 0.0032 -0.0461 -0.0074
26 O :fxzz 0.0387 -0.0000 -0.0324 -0.0036
27 O :fxxx 1.0481 0.0092 -1.1572 -0.2120
28 O :fxyy 1.0481 -0.0276 -1.1572 -0.2120
29 O :fxzz 1.0449 -0.0000 -1.2837 -0.2367
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :py -0.3648 -0.7528 -0.5400 -0.1881 -0.0436 1.2100 -0.1708
2 C :py -0.0013 -0.0898 1.0396 -0.1118 -0.1072 2.9215 0.3532
3 C :py 0.0400 0.4517 -4.7782 0.5394 0.4644 -12.3883 -1.6540
4 C :py 0.0110 -0.4660 1.9895 0.7050 -0.7384 1.2744 -0.2102
5 C :dyz -0.0049 0.0044 -0.0036 -0.0545 -0.4128 -0.0435 -0.4513
6 C :dyz -0.0231 -0.0025 0.0015 0.2722 2.1277 0.2600 2.8054
7 C :dyz -0.0313 0.0191 -0.0050 0.0205 -1.7841 -0.1511 -1.4526
8 C :fxxy -0.0004 -0.0036 0.0264 -0.0032 -0.0040 0.0662 0.0072
9 C :fyyy -0.0004 -0.0036 0.0264 -0.0032 -0.0040 0.0662 0.0072
10 C :fyzz -0.0021 -0.0021 0.0267 -0.0043 0.0018 0.0645 0.0077
11 C :fxxy -0.0029 -0.0504 0.4905 -0.0636 -0.0480 1.3357 0.1353
12 C :fyyy -0.0029 -0.0504 0.4905 -0.0636 -0.0480 1.3357 0.1353
13 C :fyzz -0.0096 -0.0456 0.4917 -0.0244 -0.1064 1.3488 0.1259
14 C :g500 0.0003 0.0014 -0.0009 -0.0288 -0.1941 -0.0229 -0.2274
15 C :g500 0.0003 0.0014 -0.0009 -0.0288 -0.1941 -0.0229 -0.2274
16 C :g500 -0.0007 0.0009 -0.0009 -0.0210 -0.2017 -0.0216 -0.2533
17 O :py -0.8202 0.4501 0.0218 0.6675 0.0871 0.1301 -0.1260
18 O :py 0.0046 0.0796 -0.0285 -1.2798 0.0832 -0.1792 -0.1187
19 O :py 0.0094 -0.3109 0.0916 4.9144 -0.3193 0.6740 0.3339
20 O :py -0.0322 0.2637 -0.0968 -2.2612 1.2462 -0.1401 1.0912
21 O :dyz 0.0031 0.0012 0.0021 -0.0010 0.0021 -0.0008 -0.0553
22 O :dyz 0.0053 0.0047 0.0053 -0.0094 0.0394 0.0115 0.1271
23 O :dyz 0.0231 0.0057 0.0116 0.0647 -0.1150 -0.0266 -1.2466
24 O :fxxy -0.0003 0.0016 0.0001 -0.0216 0.0020 -0.0022 0.0001
25 O :fyyy -0.0003 0.0016 0.0001 -0.0216 0.0020 -0.0022 0.0001
26 O :fyzz -0.0009 0.0011 -0.0000 -0.0186 -0.0016 -0.0008 -0.0029
27 O :fxxy -0.0009 0.0353 -0.0071 -0.5394 0.0347 -0.0667 -0.0413
28 O :fyyy -0.0009 0.0353 -0.0071 -0.5394 0.0347 -0.0667 -0.0413
29 O :fyzz -0.0052 0.0354 -0.0137 -0.5562 0.0518 -0.0733 -0.0116
Orbital 8 9 10 11
1 C :py -0.0751 -0.0000 0.0335 -1.0257
2 C :py 0.1681 0.0000 0.1009 2.5211
3 C :py -0.8905 0.0000 -0.2378 -11.6750
4 C :py -0.0771 0.0000 0.5301 1.3313
5 C :dyz 0.7897 0.0000 0.6005 -0.0137
6 C :dyz -4.7666 -0.0000 -3.7534 0.0172
7 C :dyz 0.6810 -0.0000 1.0202 0.0280
8 C :fxxy 0.0085 0.0690 0.0054 0.0951
9 C :fyyy 0.0085 -0.0230 0.0054 0.0951
10 C :fyzz -0.0012 -0.0000 -0.0412 0.1012
11 C :fxxy 0.0970 -0.6437 -0.0907 1.6969
12 C :fyyy 0.0970 0.2146 -0.0907 1.6969
13 C :fyzz 0.1384 -0.0000 0.4213 1.6578
14 C :g500 0.4080 -0.0021 0.3036 -0.0050
15 C :g500 0.4080 0.0007 0.3036 -0.0050
16 C :g500 0.3994 0.0000 0.3268 0.0022
17 O :py 0.4914 -0.0000 -0.4581 -0.1001
18 O :py 2.4625 0.0000 -2.7717 -0.5452
19 O :py -9.1143 0.0000 10.1544 1.9599
20 O :py 0.9842 0.0000 -1.5731 -0.2618
21 O :dyz -0.0245 -0.0000 -0.0154 0.0017
22 O :dyz 0.0605 0.0000 0.0542 -0.0285
23 O :dyz -0.6483 -0.0000 0.0869 0.1167
24 O :fxxy 0.0400 0.0032 -0.0461 -0.0074
25 O :fyyy 0.0400 -0.0011 -0.0461 -0.0074
26 O :fyzz 0.0387 -0.0000 -0.0324 -0.0036
27 O :fxxy 1.0481 -0.0276 -1.1572 -0.2120
28 O :fyyy 1.0481 0.0092 -1.1572 -0.2120
29 O :fyzz 1.0449 -0.0000 -1.2837 -0.2367
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :dxy -0.4031 -0.0919 1.1535 0.1132 -0.9963 -2.4920 -0.2385
2 C :dxy 2.0834 0.5099 -6.9604 -0.6714 4.3482 11.4082 1.0771
3 C :dxy -1.2989 -0.4195 1.2137 0.2780 -0.4350 -0.9858 -0.2743
4 C :fxyz 0.0003 -0.0216 0.0016 -0.1071 0.0436 -0.0321 -0.0139
5 C :fxyz -0.0089 0.1909 -0.0503 1.0908 -0.3476 0.2032 -0.1989
6 C :g500 -0.1940 -0.0435 0.5942 0.0576 -0.4936 -1.1826 -0.1127
7 C :g500 -0.1940 -0.0435 0.5942 0.0576 -0.4936 -1.1826 -0.1127
8 C :g500 -0.1939 -0.0481 0.5965 0.0557 -0.3642 -1.2709 -0.1091
9 O :dxy -0.0079 0.0786 0.0088 -0.0171 -0.0169 -0.0039 -0.0198
10 O :dxy 0.0143 -0.2419 -0.0450 0.0378 0.3029 -0.0135 -0.9452
11 O :dxy -0.0449 1.0208 0.0410 -0.5904 -0.0338 -0.0505 0.8465
12 O :fxyz 0.0019 -0.0013 -0.0035 0.0014 0.0719 -0.0367 0.0238
13 O :fxyz -0.0007 0.0011 0.0328 -0.0468 -0.8733 0.4922 -0.2916
14 O :g500 -0.0021 0.0149 0.0030 0.0026 -0.0013 -0.0025 -0.0378
15 O :g500 -0.0021 0.0149 0.0030 0.0026 -0.0013 -0.0025 -0.0378
16 O :g500 -0.0029 0.0142 0.0029 -0.0042 -0.0021 -0.0073 -0.0435
Orbital 8 9 10
1 C :dxy -0.0000 -0.1981 -0.0249
2 C :dxy 0.0000 0.9385 0.0774
3 C :dxy -0.0000 0.0148 0.0658
4 C :fxyz -0.0000 0.1986 -1.1802
5 C :fxyz -0.0000 0.1632 0.6749
6 C :g500 -0.2887 -0.2006 -0.0322
7 C :g500 0.2887 -0.2006 -0.0322
8 C :g500 0.0000 0.5611 0.1541
9 O :dxy -0.0000 -0.0260 0.0358
10 O :dxy 0.0000 0.0398 -0.0998
11 O :dxy 0.0000 -0.2309 -0.2246
12 O :fxyz 0.0000 -0.0296 -0.0045
13 O :fxyz 0.0000 0.5440 0.1732
14 O :g500 -0.0020 -0.0172 0.0197
15 O :g500 0.0020 -0.0172 0.0197
16 O :g500 0.0000 0.0556 0.0035
Total CPU time used in SIRIUS : 2.57 seconds
Total wall time used in SIRIUS : 0.93 seconds
Date and time (Linux) : Wed Jan 22 16:02:03 2020
Host name : nazare013.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 -20.6582
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.4772
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 : -113.0764560434754600
Iter. 1: Coupled cluster CC2 energy : -113.0727555279872689
Iter. 2: Coupled cluster CC2 energy : -113.0943169291832362
Iter. 3: Coupled cluster CC2 energy : -113.1113136306411207
Iter. 4: Coupled cluster CC2 energy : -113.1110859739724930
Iter. 5: Coupled cluster CC2 energy : -113.1106385546201523
Iter. 6: Coupled cluster CC2 energy : -113.1108611262865224
Iter. 7: Coupled cluster CC2 energy : -113.1108551282938208
Iter. 8: Coupled cluster CC2 energy : -113.1108373882008209
Iter. 9: Coupled cluster CC2 energy : -113.1108382051166785
Iter. 10: Coupled cluster CC2 energy : -113.1108376799454192
Iter. 11: Coupled cluster CC2 energy : -113.1108381164813608
Iter. 12: Coupled cluster CC2 energy : -113.1108378655351743
Iter. 13: Coupled cluster CC2 energy : -113.1108378422791816
Iter. 14: Coupled cluster CC2 energy : -113.1108378282195730
Iter. 15: Coupled cluster CC2 energy : -113.1108378186448675
CC2 energy converged to within 0.10D-07 is -113.110837818645
Final 2-norm of the CC vector function: 4.53579917D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.6408650119
Total MP2 energy: -113.0764560435
Total CC2 energy: -113.1108378186
+--------------------------------------------+
! 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.166
Start vector guessed from diagonal
... selected element no.197
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 0.2362518808 6.4287406994
2 0.2967673577 8.0754505910
3 0.4727131853 12.8631801056
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.874585937822218
@@ 1 2 -112.814070460956572
@@ 1 3 -112.638124633369983
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4295 %
Double Excitation Contribution : 6.5705 %
||T1||/||T2|| : 3.7709
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 | | -0.663888 |
| 3 3 | 1 1 | 197 | | 0.663888 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | 0.111142 |
| 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | 0.058959 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.111142 |
| 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | -0.058959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.193318
Printed all double excitations greater than 0.051266
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9472 %
Double Excitation Contribution : 11.0528 %
||T1||/||T2|| : 2.8368
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 | | 0.609223 |
| 3 3 | 1 1 | 197 | | 0.609223 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.116242 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.193358 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.116242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8982
Printed all single excitations greater than 0.188624
Printed all double excitations greater than 0.066491
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4682 %
Double Excitation Contribution : 6.5318 %
||T1||/||T2|| : 3.7828
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 | | -0.925085 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 2 3 2 | 114 57 | 6498 | -0.056759 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.055694 |
| 2 1 2 1 | 1 2 1 2 | 166 57 | 13752 | -0.102598 |
| 3 1 3 1 | 1 2 1 2 | 197 57 | 19363 | -0.102598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9398
Printed all single excitations greater than 0.193358
Printed all double excitations greater than 0.051115
--------------------------
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.166
Start vector guessed from diagonal
... selected element no.197
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 0.1775113598 4.8303298135
2 0.2035908667 5.5399892947
3 0.4132605517 11.2453916503
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.933326458830365
@@ 1 2 -112.907246951971743
@@ 1 3 -112.697577266976737
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2678 %
Double Excitation Contribution (+/-): 1.0577 % / 0.6745 %
||T1||/||T2|| : 7.5319
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 | | 0.676473 |
| 3 3 | 1 1 | 197 | | 0.676473 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.076519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.198260
Printed all double excitations greater than 0.026323
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9624 %
Double Excitation Contribution (+/-): 0.3828 % / 1.6547 %
||T1||/||T2|| : 6.9338
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 | | -0.678110 |
| 3 3 | 1 1 | 197 | | 0.678110 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | 0.089059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.197952
Printed all double excitations greater than 0.028549
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.2454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2787 %
Double Excitation Contribution (+/-): 0.5681 % / 1.1532 %
||T1||/||T2|| : 7.5562
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 | | -0.342741 |
| 1 1 | 2 3 | 112 | | -0.783367 |
| 1 1 | 3 3 | 113 | | -0.352455 |
| 1 1 | 4 3 | 114 | | 0.327725 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 2 1 2 | 166 57 | (+) 13752 | -0.031686 |
| 2 1 2 1 | 1 2 1 2 | 166 57 | (-) 13752 | -0.039894 |
| 3 1 3 1 | 1 2 1 2 | 197 57 | (+) 19363 | -0.031686 |
| 3 1 3 1 | 1 2 1 2 | 197 57 | (-) 19363 | -0.039894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.198271
Printed all double excitations greater than 0.026240
*******************************************************************************
--------------------------
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 0.2317883069 6.3072806755
2 0.4398721361 11.9695296983
3 0.4634705022 12.6116739063
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.879049511706626
@@ 2 2 -112.670965682557252
@@ 2 3 -112.647367316409117
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3073 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8470 %
Double Excitation Contribution : 6.1530 %
||T1||/||T2|| : 3.9054
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 | | 0.937417 |
| 2 1 | 2 3 | 64 | | 0.196500 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.099720 |
| 1 1 2 1 | 6 44 1 1 | 99 44 | 7151 | 0.062619 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.118800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.193749
Printed all double excitations greater than 0.049610
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7313 %
Double Excitation Contribution : 11.2687 %
||T1||/||T2|| : 2.8061
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 | | -0.374826 |
| 2 1 | 1 2 | 32 | | 0.811182 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.142181 |
| 2 1 1 1 | 20 22 1 3 | 20 132 | 21504 | 0.068588 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.179076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9249
Printed all single excitations greater than 0.188395
Printed all double excitations greater than 0.067138
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0386 %
Double Excitation Contribution : 7.9614 %
||T1||/||T2|| : 3.4001
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 | | 0.746477 |
| 1 2 | 2 1 | 95 | | 0.500450 |
| 2 1 | 1 2 | 32 | | 0.251323 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 22 1 3 | 20 132 | 21504 | -0.059722 |
| 1 1 2 1 | 28 20 1 3 | 121 130 | 21277 | -0.133128 |
| 4 1 3 1 | 4 20 1 3 | 152 130 | 21308 | -0.111871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9511
Printed all single excitations greater than 0.191874
Printed all double excitations greater than 0.056432
*******************************************************************************
--------------------------
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 0.1788107165 4.8656871062
2 0.3594939536 9.7823280939
3 0.4383759581 11.9288166243
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.932027102193672
@@ 2 2 -112.751343864997651
@@ 2 3 -112.672461860542100
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8657 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6892 %
Double Excitation Contribution (+/-): 0.3834 % / 0.9274 %
||T1||/||T2|| : 8.6769
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 | | 0.950055 |
| 2 1 | 2 3 | 64 | | 0.226584 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.033658 |
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.043862 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | -0.033315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.198685
Printed all double excitations greater than 0.022898
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1046 %
Double Excitation Contribution (+/-): 0.7750 % / 2.1203 %
||T1||/||T2|| : 5.7912
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 | | -0.931008 |
| 2 1 | 2 2 | 33 | | -0.239256 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | -0.053796 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.070461 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.055610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.197083
Printed all double excitations greater than 0.034032
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0198 %
Double Excitation Contribution (+/-): 0.5378 % / 1.4424 %
||T1||/||T2|| : 7.0357
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 | | 0.440539 |
| 1 2 | 2 1 | 95 | | 0.781258 |
| 1 2 | 3 1 | 96 | | 0.293853 |
| 1 2 | 4 1 | 97 | | -0.249816 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 22 1 3 | 20 132 | (-) 21504 | 0.052088 |
| 2 1 1 1 | 20 22 2 3 | 51 132 | (+) 21535 | -0.040221 |
| 2 1 1 1 | 20 22 2 3 | 51 132 | (-) 21535 | 0.045460 |
| 1 1 2 1 | 28 20 1 3 | 121 130 | (-) 21277 | 0.031525 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.198010
Printed all double excitations greater than 0.028144
*******************************************************************************
--------------------------
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 0.2317883069 6.3072806755
2 0.4398721361 11.9695296983
3 0.4634705022 12.6116739063
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.879049511706626
@@ 3 2 -112.670965682557252
@@ 3 3 -112.647367316409117
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3073 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8470 %
Double Excitation Contribution : 6.1530 %
||T1||/||T2|| : 3.9054
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 | | 0.937417 |
| 3 1 | 2 3 | 64 | | 0.196500 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.118800 |
| 4 1 2 1 | 6 44 1 1 | 99 44 | 7151 | 0.062619 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.099720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.193749
Printed all double excitations greater than 0.049610
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7313 %
Double Excitation Contribution : 11.2687 %
||T1||/||T2|| : 2.8061
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 | | -0.374826 |
| 3 1 | 1 2 | 32 | | 0.811182 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.179076 |
| 3 1 1 1 | 13 44 3 3 | 75 154 | 25167 | 0.068588 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.142181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9249
Printed all single excitations greater than 0.188395
Printed all double excitations greater than 0.067138
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0386 %
Double Excitation Contribution : 7.9614 %
||T1||/||T2|| : 3.4001
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 | | 0.746477 |
| 1 3 | 2 1 | 111 | | 0.500450 |
| 3 1 | 1 2 | 32 | | 0.251323 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 43 1 3 | 12 153 | 24940 | -0.133128 |
| 3 1 1 1 | 13 44 3 3 | 75 154 | 25167 | -0.059722 |
| 1 1 3 1 | 36 42 1 3 | 145 152 | 24909 | -0.111871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9511
Printed all single excitations greater than 0.191874
Printed all double excitations greater than 0.056432
*******************************************************************************
--------------------------
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 0.1788107165 4.8656871062
2 0.3594939536 9.7823280939
3 0.4383759581 11.9288166243
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.932027102193658
@@ 3 2 -112.751343864997637
@@ 3 3 -112.672461860542114
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8657 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6892 %
Double Excitation Contribution (+/-): 0.3834 % / 0.9274 %
||T1||/||T2|| : 8.6769
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 | | 0.950055 |
| 3 1 | 2 3 | 64 | | 0.226584 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.033315 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.043862 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.033658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.198685
Printed all double excitations greater than 0.022898
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1046 %
Double Excitation Contribution (+/-): 0.7750 % / 2.1203 %
||T1||/||T2|| : 5.7912
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 | | -0.931008 |
| 3 1 | 2 2 | 33 | | -0.239256 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.055610 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | 0.070461 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | 0.053796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.197083
Printed all double excitations greater than 0.034032
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0198 %
Double Excitation Contribution (+/-): 0.5378 % / 1.4424 %
||T1||/||T2|| : 7.0357
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 | | 0.440539 |
| 1 3 | 2 1 | 111 | | 0.781258 |
| 1 3 | 3 1 | 112 | | 0.293853 |
| 1 3 | 4 1 | 113 | | -0.249816 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 43 1 3 | 12 153 | (-) 24940 | 0.031525 |
| 3 1 1 1 | 13 44 2 3 | 44 154 | (-) 25136 | 0.045460 |
| 3 1 1 1 | 13 44 3 3 | 75 154 | (-) 25167 | 0.052088 |
| 3 1 2 2 | 23 26 1 1 | 71 119 | (+) 50279 | 0.040221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.198010
Printed all double excitations greater than 0.028144
*******************************************************************************
--------------------------
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. 49
Start vector guessed from diagonal
... selected element no. 80
Start vector guessed from diagonal
... selected element no. 81
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2255202851 6.1367191248
2 0.2362518653 6.4287402776
3 0.5416770697 14.7397828619
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.885317533553788
@@ 4 2 -112.874585953323916
@@ 4 3 -112.569160748923409
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1367 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3634 %
Double Excitation Contribution : 7.6366 %
||T1||/||T2|| : 3.4778
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 | | 0.659768 |
| 3 2 | 1 1 | 49 | | -0.659756 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.099011 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.099012 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.099011 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.099012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.192212
Printed all double excitations greater than 0.055269
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0271 %
Double Excitation Contribution : 8.9729 %
||T1||/||T2|| : 3.1851
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 | | 0.655290 |
| 3 2 | 1 1 | 49 | | 0.655306 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.113588 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.105809 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.105811 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.113587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9524
Printed all single excitations greater than 0.190816
Printed all double excitations greater than 0.059909
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0828 %
Double Excitation Contribution : 9.9172 %
||T1||/||T2|| : 3.0139
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 | | 0.645360 |
| 3 2 | 2 1 | 50 | | 0.645334 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | -0.124487 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | -0.116442 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | -0.116450 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | -0.124496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9440
Printed all single excitations greater than 0.189824
Printed all double excitations greater than 0.062983
*******************************************************************************
--------------------------
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. 49
Start vector guessed from diagonal
... selected element no. 80
Start vector guessed from diagonal
... selected element no. 81
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2035881238 5.5399146580
2 0.2240728210 6.0973316221
3 0.5424080764 14.7596745657
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.907249694818674
@@ 4 2 -112.886764997685532
@@ 4 3 -112.568429742236432
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9623 %
Double Excitation Contribution (+/-): 0.3829 % / 1.6548 %
||T1||/||T2|| : 6.9337
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 | | 0.678111 |
| 3 2 | 1 1 | 49 | | 0.678115 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.046532 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.042525 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.042525 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.046531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.197952
Printed all double excitations greater than 0.028549
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5050 %
Double Excitation Contribution (+/-): 0.4222 % / 2.0728 %
||T1||/||T2|| : 6.2514
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 | | -0.678035 |
| 3 2 | 1 1 | 49 | | 0.678039 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.054769 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.046731 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.046730 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.054770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.197489
Printed all double excitations greater than 0.031591
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6419 %
Double Excitation Contribution (+/-): 0.9100 % / 2.4481 %
||T1||/||T2|| : 5.3646
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 | | 0.670377 |
| 3 2 | 2 1 | 50 | | 0.670587 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | 0.062776 |
| 2 1 3 1 | 15 46 1 2 | 94 101 | (+) 37990 | 0.045908 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | 0.058600 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | (+) 45222 | -0.045893 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | 0.058581 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | 0.062756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.196613
Printed all double excitations greater than 0.036650
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 : -113.1108378186448675
Iter. 1: Coupled cluster CCSD energy : -113.0221598033517694
Iter. 2: Coupled cluster CCSD energy : -113.0499651955243792
Iter. 3: Coupled cluster CCSD energy : -113.0588655146575832
Iter. 4: Coupled cluster CCSD energy : -113.0588466565605614
Iter. 5: Coupled cluster CCSD energy : -113.0585614215550407
Iter. 6: Coupled cluster CCSD energy : -113.0582826891657220
Iter. 7: Coupled cluster CCSD energy : -113.0581363954697025
Iter. 8: Coupled cluster CCSD energy : -113.0581344049881523
Iter. 9: Coupled cluster CCSD energy : -113.0581255775076670
Iter. 10: Coupled cluster CCSD energy : -113.0581284235525743
Iter. 11: Coupled cluster CCSD energy : -113.0581265468331367
Iter. 12: Coupled cluster CCSD energy : -113.0581264957064462
Iter. 13: Coupled cluster CCSD energy : -113.0581263671607104
Iter. 14: Coupled cluster CCSD energy : -113.0581263670018473
CCSD energy converged to within 0.10D-07 is -113.058126367002
Final 2-norm of the CC vector function: 4.85843377D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.6408650119
Total RSTAR energy: -113.1108378186
Total CCSD energy: -113.0581263670
+--------------------------------------------+
! 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 0.1993424641 5.4243843791
2 0.3247130787 8.8358923435
3 0.4865921509 13.2408459710
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.858783902933141
@@ 1 2 -112.733413288263819
@@ 1 3 -112.571534216127091
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2452 %
Double Excitation Contribution : 7.7548 %
||T1||/||T2|| : 3.4489
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 | | -0.659805 |
| 3 3 | 1 1 | 197 | | 0.659805 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | 0.124994 |
| 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | 0.059905 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.124994 |
| 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | -0.059905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.192089
Printed all double excitations greater than 0.055695
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7032 %
Double Excitation Contribution : 8.2968 %
||T1||/||T2|| : 3.3246
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 | | 0.227842 |
| 1 1 | 3 3 | 113 | | 0.217178 |
| 1 1 | 4 3 | 114 | | -0.222720 |
| 2 2 | 1 1 | 166 | | 0.593396 |
| 3 3 | 1 1 | 197 | | 0.593396 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.110861 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.114713 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.110861 |
| 2 3 3 2 | 1 1 1 1 | 80 49 | 56147 | -0.067990 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9462
Printed all single excitations greater than 0.191524
Printed all double excitations greater than 0.057608
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8940 %
Double Excitation Contribution : 8.1060 %
||T1||/||T2|| : 3.3670
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 | | 0.323917 |
| 1 1 | 2 3 | 112 | | -0.832466 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.065023 |
| 2 1 2 1 | 1 2 1 2 | 166 57 | 13752 | -0.072609 |
| 3 1 3 1 | 1 2 1 2 | 197 57 | 19363 | -0.072609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9015
Printed all single excitations greater than 0.191723
Printed all double excitations greater than 0.056942
--------------------------
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 0.1457425787 3.9658573040
2 0.1733820128 4.7179645643
3 0.4093728130 11.1396008988
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.912383788329663
@@ 1 2 -112.884744354241406
@@ 1 3 -112.648753554031700
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5410 %
Double Excitation Contribution (+/-): 0.7278 % / 0.7311 %
||T1||/||T2|| : 8.2183
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 | | 0.677296 |
| 3 3 | 1 1 | 197 | | 0.677296 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.059953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.198536
Printed all double excitations greater than 0.024158
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.7180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1567 %
Double Excitation Contribution (+/-): 0.2350 % / 1.6084 %
||T1||/||T2|| : 7.2972
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 | | -0.679054 |
| 3 3 | 1 1 | 197 | | 0.679054 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | 0.083692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.198148
Printed all double excitations greater than 0.027154
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2986 %
Double Excitation Contribution (+/-): 0.3010 % / 1.4004 %
||T1||/||T2|| : 7.6011
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 | | -0.265571 |
| 1 1 | 2 3 | 112 | | -0.768761 |
| 1 1 | 3 3 | 113 | | -0.398115 |
| 1 1 | 4 3 | 114 | | 0.377943 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 2 1 2 | 166 57 | (-) 13752 | -0.034113 |
| 3 1 3 1 | 1 2 1 2 | 197 57 | (-) 19363 | -0.034113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.198291
Printed all double excitations greater than 0.026087
*******************************************************************************
--------------------------
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 0.2204423663 5.9985419254
2 0.4172585019 11.3541814112
3 0.4479887865 12.1903949909
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.837684000705863
@@ 2 2 -112.640867865060883
@@ 2 3 -112.610137580514902
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2970 %
Double Excitation Contribution : 5.7030 %
||T1||/||T2|| : 4.0663
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 | | 0.937567 |
| 2 1 | 2 3 | 64 | | 0.206445 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.070649 |
| 1 1 2 1 | 6 44 1 1 | 99 44 | 7151 | 0.062094 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.101975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.194213
Printed all double excitations greater than 0.047762
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.6731 %
Double Excitation Contribution : 26.3269 %
||T1||/||T2|| : 1.6728
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 | | -0.369335 |
| 2 1 | 1 2 | 32 | | 0.711796 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.151516 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.338425 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.118864 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | 0.187491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9110
Printed all single excitations greater than 0.171666
Printed all double excitations greater than 0.102619
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.4556 %
Double Excitation Contribution : 11.5444 %
||T1||/||T2|| : 2.7681
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 | | 0.469977 |
| 1 2 | 2 1 | 95 | | 0.676134 |
| 1 2 | 3 1 | 96 | | 0.245415 |
| 1 2 | 4 1 | 97 | | -0.193052 |
| 2 1 | 1 2 | 32 | | 0.292449 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.081859 |
| 2 1 1 1 | 20 22 1 3 | 20 132 | 21504 | -0.098553 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.145995 |
| 1 1 2 1 | 28 20 1 3 | 121 130 | 21277 | -0.075974 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | 0.111059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.188102
Printed all double excitations greater than 0.067954
*******************************************************************************
--------------------------
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 0.1631502741 4.4395447936
2 0.3499960784 9.5238777606
3 0.4115862799 11.1998323981
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.894976092862834
@@ 2 2 -112.708130288629704
@@ 2 3 -112.646540087093967
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7200 %
Double Excitation Contribution (+/-): 0.2246 % / 1.0554 %
||T1||/||T2|| : 8.7821
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 | | 0.948637 |
| 2 1 | 2 3 | 64 | | 0.236697 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.024109 |
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.039016 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.027925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.198716
Printed all double excitations greater than 0.022627
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3937 %
Double Excitation Contribution (+/-): 0.3965 % / 3.2098 %
||T1||/||T2|| : 5.1701
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 | | -0.919519 |
| 2 1 | 2 2 | 33 | | -0.235471 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 32 3 2 | 84 87 | (-) 14188 | 0.039133 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | -0.043944 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.092604 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | -0.039336 |
| 4 1 1 3 | 8 10 1 1 | 8 119 | (-) 50216 | 0.045273 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | 0.078003 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.196361
Printed all double excitations greater than 0.037980
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6843 %
Double Excitation Contribution (+/-): 0.2844 % / 2.0312 %
||T1||/||T2|| : 6.4949
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 | | 0.321771 |
| 1 2 | 2 1 | 95 | | 0.775624 |
| 1 2 | 3 1 | 96 | | 0.371716 |
| 1 2 | 4 1 | 97 | | -0.307730 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 22 1 3 | 20 132 | (-) 21504 | 0.056234 |
| 2 1 1 1 | 20 22 2 3 | 51 132 | (-) 21535 | 0.036298 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | -0.030921 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | -0.035652 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | 0.031704 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.197671
Printed all double excitations greater than 0.030435
*******************************************************************************
--------------------------
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 0.2204423663 5.9985419254
2 0.4172585019 11.3541814112
3 0.4479887865 12.1903949909
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.837684000705877
@@ 3 2 -112.640867865060898
@@ 3 3 -112.610137580514902
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2970 %
Double Excitation Contribution : 5.7030 %
||T1||/||T2|| : 4.0663
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 | | 0.937567 |
| 3 1 | 2 3 | 64 | | 0.206445 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.101975 |
| 4 1 2 1 | 6 44 1 1 | 99 44 | 7151 | 0.062094 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.070649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.194213
Printed all double excitations greater than 0.047762
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.6731 %
Double Excitation Contribution : 26.3269 %
||T1||/||T2|| : 1.6728
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 | | -0.369335 |
| 3 1 | 1 2 | 32 | | 0.711796 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.118864 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.338425 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.151516 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | 0.187491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9110
Printed all single excitations greater than 0.171666
Printed all double excitations greater than 0.102619
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.4556 %
Double Excitation Contribution : 11.5444 %
||T1||/||T2|| : 2.7681
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 | | 0.469977 |
| 1 3 | 2 1 | 111 | | 0.676134 |
| 1 3 | 3 1 | 112 | | 0.245415 |
| 1 3 | 4 1 | 113 | | -0.193052 |
| 3 1 | 1 2 | 32 | | 0.292449 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.145995 |
| 3 1 1 1 | 12 43 1 3 | 12 153 | 24940 | -0.075974 |
| 3 1 1 1 | 13 44 3 3 | 75 154 | 25167 | -0.098553 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.081859 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | 0.111059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.188102
Printed all double excitations greater than 0.067954
*******************************************************************************
--------------------------
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 0.1631502741 4.4395447936
2 0.3499960784 9.5238777606
3 0.4115862799 11.1998323981
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.894976092862848
@@ 3 2 -112.708130288629718
@@ 3 3 -112.646540087093953
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7200 %
Double Excitation Contribution (+/-): 0.2246 % / 1.0554 %
||T1||/||T2|| : 8.7821
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 | | 0.948637 |
| 3 1 | 2 3 | 64 | | 0.236697 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.027925 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.039016 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.024109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.198716
Printed all double excitations greater than 0.022627
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3937 %
Double Excitation Contribution (+/-): 0.3965 % / 3.2098 %
||T1||/||T2|| : 5.1701
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 | | -0.919519 |
| 3 1 | 2 2 | 33 | | -0.235471 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.039336 |
| 3 1 1 1 | 22 32 3 2 | 84 87 | (-) 14188 | 0.039133 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | 0.092604 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | 0.043944 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | 0.078003 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (-) 45132 | 0.045273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.196361
Printed all double excitations greater than 0.037980
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6843 %
Double Excitation Contribution (+/-): 0.2844 % / 2.0312 %
||T1||/||T2|| : 6.4949
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 | | 0.321771 |
| 1 3 | 2 1 | 111 | | 0.775624 |
| 1 3 | 3 1 | 112 | | 0.371716 |
| 1 3 | 4 1 | 113 | | -0.307730 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.035652 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.030921 |
| 3 1 1 1 | 13 44 2 3 | 44 154 | (-) 25136 | 0.036298 |
| 3 1 1 1 | 13 44 3 3 | 75 154 | (-) 25167 | 0.056234 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | 0.031704 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.197671
Printed all double excitations greater than 0.030435
*******************************************************************************
--------------------------
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 0.1958709514 5.3299197128
2 0.1993425043 5.4243854733
3 0.5439333000 14.8011780105
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.862255415649358
@@ 4 2 -112.858783862724906
@@ 4 3 -112.514193067015810
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0731 %
Double Excitation Contribution : 7.9269 %
||T1||/||T2|| : 3.4081
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 | | 0.659047 |
| 3 2 | 1 1 | 49 | | -0.659047 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.103115 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.103115 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.103115 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.103115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.191910
Printed all double excitations greater than 0.056309
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3063 %
Double Excitation Contribution : 10.6937 %
||T1||/||T2|| : 2.8899
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 | | 0.649210 |
| 3 2 | 1 1 | 49 | | 0.649210 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.129177 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.116795 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.116795 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.129177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9506
Printed all single excitations greater than 0.189004
Printed all double excitations greater than 0.065403
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5680 %
Double Excitation Contribution : 8.4320 %
||T1||/||T2|| : 3.2954
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 | | 0.652450 |
| 3 2 | 2 1 | 50 | | 0.652432 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | -0.105783 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | -0.078322 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | -0.078324 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | -0.105786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9413
Printed all single excitations greater than 0.191382
Printed all double excitations greater than 0.058076
*******************************************************************************
--------------------------
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 0.1733824100 4.7179753744
2 0.1897359121 5.1629768015
3 0.5234764411 14.2445185642
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.884743956979236
@@ 4 2 -112.868390454942116
@@ 4 3 -112.534649925882377
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1567 %
Double Excitation Contribution (+/-): 0.2350 % / 1.6083 %
||T1||/||T2|| : 7.2973
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 | | 0.679056 |
| 3 2 | 1 1 | 49 | | 0.679056 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.047104 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.036585 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.036585 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.047104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.198148
Printed all double excitations greater than 0.027154
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.1630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4307 %
Double Excitation Contribution (+/-): 0.2324 % / 2.3368 %
||T1||/||T2|| : 6.1580
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 | | -0.678114 |
| 3 2 | 1 1 | 49 | | 0.678114 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.060725 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.043470 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.043470 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.060725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.197414
Printed all double excitations greater than 0.032058
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7969 %
Double Excitation Contribution (+/-): 7.4506 % / 91.7525 %
||T1||/||T2|| : 0.0896
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 | | -0.059832 |
| 3 2 | 1 1 | 49 | | 0.059832 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 3 | 32 63 | (+) 10200 | 0.242720 |
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.859656 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.201544 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.201544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9414
Printed all single excitations greater than 0.017854
Printed all double excitations greater than 0.199202
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 : -113.0581263670018473
Iter. 1: Coupled cluster CC3 energy : -113.1029800844069655
Iter. 2: Coupled cluster CC3 energy : -113.0970432786988624
Iter. 3: Coupled cluster CC3 energy : -113.0990658789756225
Iter. 4: Coupled cluster CC3 energy : -113.1001805432473759
Iter. 5: Coupled cluster CC3 energy : -113.1001140177192781
Iter. 6: Coupled cluster CC3 energy : -113.1001687737909833
Iter. 7: Coupled cluster CC3 energy : -113.1001822853453405
Iter. 8: Coupled cluster CC3 energy : -113.1001816653566152
Iter. 9: Coupled cluster CC3 energy : -113.1001820763113983
Iter. 10: Coupled cluster CC3 energy : -113.1001819619821589
Iter. 11: Coupled cluster CC3 energy : -113.1001821440731590
Iter. 12: Coupled cluster CC3 energy : -113.1001822136486652
Iter. 13: Coupled cluster CC3 energy : -113.1001822307222113
Iter. 14: Coupled cluster CC3 energy : -113.1001822368709213
CC3 energy converged to within 0.10D-07 is -113.100182236871
Final 2-norm of the CC vector function: 6.73996337D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.6408650119
Total RSTAR energy: -113.0581263670
Total CC3 energy: -113.1001822369
+--------------------------------------------+
! 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= 0.486592
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2073289845 5.6417086538
2 0.3232280040 8.7954814031
3 0.4683670781 12.7449165126
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.892853252416700
@@ 1 2 -112.776954232915315
@@ 1 3 -112.631815158804088
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.3319 %
Double Excitation Contribution : 11.6681 %
||T1||/||T2|| : 2.7514
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 | | -0.645858 |
| 3 3 | 1 1 | 197 | | 0.645858 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | 0.165126 |
| 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | 0.088627 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.165126 |
| 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | -0.088627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9511
Printed all single excitations greater than 0.187970
Printed all double excitations greater than 0.068317
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.2060 %
Double Excitation Contribution : 19.7940 %
||T1||/||T2|| : 2.0130
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 | | 0.233954 |
| 1 1 | 3 3 | 113 | | 0.215895 |
| 1 1 | 4 3 | 114 | | -0.215727 |
| 2 2 | 1 1 | 166 | | 0.538073 |
| 3 3 | 1 1 | 197 | | 0.538073 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.179226 |
| 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | -0.092445 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.227621 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.179226 |
| 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | -0.092445 |
| 2 3 3 2 | 1 1 1 1 | 80 49 | 56147 | -0.105291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9334
Printed all single excitations greater than 0.179116
Printed all double excitations greater than 0.088981
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.3148 %
Double Excitation Contribution : 18.6852 %
||T1||/||T2|| : 2.0861
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 | | 0.474116 |
| 1 1 | 2 3 | 112 | | -0.698513 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | 0.148529 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | 0.092109 |
| 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | 0.148529 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.092109 |
| 2 3 3 2 | 1 1 1 1 | 80 49 | 56147 | -0.088979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8841
Printed all single excitations greater than 0.180349
Printed all double excitations greater than 0.086453
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= 0.468367
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207463 5.645354
2 0.322991 8.789044
3 0.468588 12.750928
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= 0.468588
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207462 5.645338
2 0.322991 8.789020
3 0.468585 12.750847
Converged root to diff. 0.000003 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.631597219204679
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.4157 %
Double Excitation Contribution : 11.5843 %
||T1||/||T2|| : 2.7627
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 | | -0.646179 |
| 3 3 | 1 1 | 197 | | 0.646179 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | 0.164254 |
| 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | 0.088106 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.164254 |
| 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | -0.088106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9511
Printed all single excitations greater than 0.188059
Printed all double excitations greater than 0.068071
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.6451 %
Double Excitation Contribution : 19.3549 %
||T1||/||T2|| : 2.0412
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 | | 0.233133 |
| 1 1 | 3 3 | 113 | | 0.215565 |
| 1 1 | 4 3 | 114 | | -0.215670 |
| 2 2 | 1 1 | 166 | | 0.540594 |
| 3 3 | 1 1 | 197 | | 0.540594 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.177271 |
| 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | -0.091137 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.223048 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.177271 |
| 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | -0.091137 |
| 2 3 3 2 | 1 1 1 1 | 80 49 | 56147 | -0.105514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9339
Printed all single excitations greater than 0.179605
Printed all double excitations greater than 0.087988
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.7240 %
Double Excitation Contribution : 18.2760 %
||T1||/||T2|| : 2.1146
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 | | 0.461330 |
| 1 1 | 2 3 | 112 | | -0.709896 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | 0.144840 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | 0.090358 |
| 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | 0.144840 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.090358 |
| 2 3 3 2 | 1 1 1 1 | 80 49 | 56147 | -0.088968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8849
Printed all single excitations greater than 0.180803
Printed all double excitations greater than 0.085501
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= 0.322991
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208448 5.672159
2 0.321900 8.759341
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= 0.321900
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208451 5.672227
2 0.321898 8.759282
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.778284535657448
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9867 %
Double Excitation Contribution : 11.0133 %
||T1||/||T2|| : 2.8425
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 | | -0.648348 |
| 3 3 | 1 1 | 197 | | 0.648348 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | 0.158279 |
| 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | 0.084524 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.158279 |
| 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | -0.084524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.188665
Printed all double excitations greater than 0.066373
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.2358 %
Double Excitation Contribution : 16.7642 %
||T1||/||T2|| : 2.2282
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 | | 0.228303 |
| 1 1 | 3 3 | 113 | | 0.213490 |
| 1 1 | 4 3 | 114 | | -0.215214 |
| 2 2 | 1 1 | 166 | | 0.555270 |
| 3 3 | 1 1 | 197 | | 0.555270 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.164854 |
| 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | -0.082855 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.195230 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.164854 |
| 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | -0.082855 |
| 2 3 3 2 | 1 1 1 1 | 80 49 | 56147 | -0.105834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9371
Printed all single excitations greater than 0.182467
Printed all double excitations greater than 0.081888
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.208451
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209138 5.690929
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.209138
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209136 5.690892
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.891045800732201
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3401 %
Double Excitation Contribution : 10.6599 %
||T1||/||T2|| : 2.8950
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 | | -0.649685 |
| 3 3 | 1 1 | 197 | | 0.649685 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | 0.154528 |
| 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | 0.082229 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.154528 |
| 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | -0.082229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9516
Printed all single excitations greater than 0.189040
Printed all double excitations greater than 0.065299
--------------------------
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= 0.409373
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1621724738 4.4129374930
2 0.1865005359 5.0749377380
3 0.3991385614 10.8611127463
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.938009763066674
@@ 1 2 -112.913681700960922
@@ 1 3 -112.701043675506639
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4129 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5980 %
Double Excitation Contribution (+/-): 1.5251 % / 0.8769 %
||T1||/||T2|| : 6.3743
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 | | 0.674413 |
| 3 3 | 1 1 | 197 | | 0.674413 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.096880 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.197583
Printed all double excitations greater than 0.030997
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.0749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8933 %
Double Excitation Contribution (+/-): 0.2724 % / 2.8342 %
||T1||/||T2|| : 5.5847
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 | | -0.674914 |
| 3 3 | 1 1 | 197 | | 0.674914 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | 0.124597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.196869
Printed all double excitations greater than 0.035251
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5690 %
Double Excitation Contribution (+/-): 0.3952 % / 2.0358 %
||T1||/||T2|| : 6.3352
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 | | -0.280373 |
| 1 1 | 2 3 | 112 | | -0.777244 |
| 1 1 | 3 3 | 113 | | -0.373222 |
| 1 1 | 4 3 | 114 | | 0.357959 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 2 1 2 | 166 57 | (-) 13752 | -0.041794 |
| 3 1 3 1 | 1 2 1 2 | 197 57 | (-) 19363 | -0.041794 |
| 2 2 1 1 | 1 1 3 2 | 63 32 | (-) 27863 | -0.031739 |
| 3 3 1 1 | 1 1 3 2 | 63 32 | (-) 41393 | -0.031739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.197554
Printed all double excitations greater than 0.031183
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= 0.399139
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162141 4.412071
2 0.186510 5.075199
3 0.399247 10.864058
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= 0.399247
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162142 4.412100
2 0.186511 5.075222
3 0.399246 10.864037
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.700936207277763
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6115 %
Double Excitation Contribution (+/-): 1.5124 % / 0.8761 %
||T1||/||T2|| : 6.3927
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 | | 0.674463 |
| 3 3 | 1 1 | 197 | | 0.674463 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.096369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.197597
Printed all double excitations greater than 0.030910
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.0752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9098 %
Double Excitation Contribution (+/-): 0.2719 % / 2.8183 %
||T1||/||T2|| : 5.6000
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 | | -0.674974 |
| 3 3 | 1 1 | 197 | | 0.674974 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | 0.124105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.196886
Printed all double excitations greater than 0.035158
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5730 %
Double Excitation Contribution (+/-): 0.3942 % / 2.0328 %
||T1||/||T2|| : 6.3406
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 | | -0.280356 |
| 1 1 | 2 3 | 112 | | -0.777265 |
| 1 1 | 3 3 | 113 | | -0.373267 |
| 1 1 | 4 3 | 114 | | 0.358008 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 2 1 2 | 166 57 | (-) 13752 | -0.041729 |
| 3 1 3 1 | 1 2 1 2 | 197 57 | (-) 19363 | -0.041729 |
| 2 2 1 1 | 1 1 3 2 | 63 32 | (-) 27863 | -0.031720 |
| 3 3 1 1 | 1 1 3 2 | 63 32 | (-) 41393 | -0.031720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.197558
Printed all double excitations greater than 0.031158
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= 0.186511
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161630 4.398185
2 0.186746 5.081620
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= 0.186746
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161632 4.398229
2 0.186747 5.081656
Converged root to diff. -0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.913434823706524
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8309 %
Double Excitation Contribution (+/-): 1.3014 % / 0.8678 %
||T1||/||T2|| : 6.7157
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 | | 0.675277 |
| 3 3 | 1 1 | 197 | | 0.675277 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.087187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.197819
Printed all double excitations greater than 0.029456
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.0817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1876 %
Double Excitation Contribution (+/-): 0.2691 % / 2.5433 %
||T1||/||T2|| : 5.8786
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 | | -0.676026 |
| 3 3 | 1 1 | 197 | | 0.676026 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | 0.115081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.197168
Printed all double excitations greater than 0.033540
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.161632
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161592 4.397135
Converged root to diff. 0.000040 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.938590504247486
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8503 %
Double Excitation Contribution (+/-): 1.2829 % / 0.8668 %
||T1||/||T2|| : 6.7467
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 | | 0.675348 |
| 3 3 | 1 1 | 197 | | 0.675348 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.086349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.197839
Printed all double excitations greater than 0.029324
*******************************************************************************
--------------------------
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= 0.447989
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2208854014 6.0105975239
2 0.3761590643 10.2358088228
3 0.4483748564 12.2009004884
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.879296835467940
@@ 2 2 -112.724023172566433
@@ 2 3 -112.651807380442122
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6033 %
Double Excitation Contribution : 8.3967 %
||T1||/||T2|| : 3.3030
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 | | 0.928923 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.102815 |
| 1 1 2 1 | 6 44 1 1 | 99 44 | 7151 | 0.068807 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.138713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9473
Printed all single excitations greater than 0.191419
Printed all double excitations greater than 0.057954
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 41.9030 %
Double Excitation Contribution : 58.0970 %
||T1||/||T2|| : 0.8493
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 | | 0.607518 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.268778 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.532893 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | 0.330741 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9136
Printed all single excitations greater than 0.129465
Printed all double excitations greater than 0.152443
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.8998 %
Double Excitation Contribution : 20.1002 %
||T1||/||T2|| : 1.9938
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 | | 0.330570 |
| 1 2 | 2 1 | 95 | | 0.732342 |
| 1 2 | 3 1 | 96 | | 0.286271 |
| 1 2 | 4 1 | 97 | | -0.238708 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 22 1 3 | 20 132 | 21504 | -0.144699 |
| 4 3 1 1 | 15 11 1 3 | 15 73 | 45163 | -0.226755 |
| 2 3 3 1 | 15 10 1 3 | 94 72 | 45132 | -0.112248 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | 0.174249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9486
Printed all single excitations greater than 0.178773
Printed all double excitations greater than 0.089667
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= 0.448375
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.220883 6.010522
2 0.376143 10.235376
3 0.448372 12.200836
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.651809743244513
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6033 %
Double Excitation Contribution : 8.3967 %
||T1||/||T2|| : 3.3029
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 | | 0.928922 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.102815 |
| 1 1 2 1 | 6 44 1 1 | 99 44 | 7151 | 0.068807 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.138712 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9473
Printed all single excitations greater than 0.191419
Printed all double excitations greater than 0.057954
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 41.9019 %
Double Excitation Contribution : 58.0981 %
||T1||/||T2|| : 0.8493
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 | | 0.607518 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.268783 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.532894 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | 0.330749 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9136
Printed all single excitations greater than 0.129463
Printed all double excitations greater than 0.152444
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.9006 %
Double Excitation Contribution : 20.0994 %
||T1||/||T2|| : 1.9938
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 | | 0.330570 |
| 1 2 | 2 1 | 95 | | 0.732346 |
| 1 2 | 3 1 | 96 | | 0.286272 |
| 1 2 | 4 1 | 97 | | -0.238710 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 22 1 3 | 20 132 | 21504 | -0.144700 |
| 4 3 1 1 | 15 11 1 3 | 15 73 | 45163 | -0.226752 |
| 2 3 3 1 | 15 10 1 3 | 94 72 | 45132 | -0.112247 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | 0.174237 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9486
Printed all single excitations greater than 0.178774
Printed all double excitations greater than 0.089665
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= 0.376143
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.221368 6.023728
2 0.378657 10.303769
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= 0.378657
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.221350 6.023252
2 0.378573 10.301496
Converged root to diff. 0.000084 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.721609195856644
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7957 %
Double Excitation Contribution : 8.2043 %
||T1||/||T2|| : 3.3450
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 | | 0.929761 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.100668 |
| 1 1 2 1 | 6 44 1 1 | 99 44 | 7151 | 0.068665 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.136572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9476
Printed all single excitations greater than 0.191620
Printed all double excitations greater than 0.057286
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 42.7940 %
Double Excitation Contribution : 57.2060 %
||T1||/||T2|| : 0.8649
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 | | 0.613085 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.262261 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.527583 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | 0.329958 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9121
Printed all single excitations greater than 0.130834
Printed all double excitations greater than 0.151269
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.221350
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222366 6.050900
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.222366
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222361 6.050738
Converged root to diff. 0.000006 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.877821697957273
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1426 %
Double Excitation Contribution : 7.8574 %
||T1||/||T2|| : 3.4245
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 | | 0.931232 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.096724 |
| 1 1 2 1 | 6 44 1 1 | 99 44 | 7151 | 0.068353 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.132550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9480
Printed all single excitations greater than 0.191982
Printed all double excitations greater than 0.056062
*******************************************************************************
--------------------------
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= 0.411586
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1633409473 4.4447332737
2 0.3331402215 9.0652065643
3 0.3874130408 10.5420451000
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.936841289588500
@@ 2 2 -112.767042015323369
@@ 2 3 -112.712769196114763
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9980 %
Double Excitation Contribution (+/-): 0.3560 % / 1.6460 %
||T1||/||T2|| : 6.9963
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 | | 0.944836 |
| 2 1 | 2 3 | 64 | | 0.219277 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.036943 |
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.055652 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.036890 |
| 4 1 1 3 | 8 10 1 1 | 8 119 | (-) 50216 | -0.032016 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.039412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.197988
Printed all double excitations greater than 0.028299
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.6488 %
Double Excitation Contribution (+/-): 2.2673 % / 12.0839 %
||T1||/||T2|| : 2.4430
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 | | -0.859159 |
| 2 1 | 2 2 | 33 | | -0.212799 |
| 2 1 | 1 3 | 63 | | 0.216638 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | -0.130777 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.193701 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | -0.079067 |
| 4 1 1 3 | 8 10 1 1 | 8 119 | (-) 50216 | 0.087720 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | 0.205590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.185093
Printed all double excitations greater than 0.075766
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.5674 %
Double Excitation Contribution (+/-): 9.3701 % / 51.0624 %
||T1||/||T2|| : 0.8092
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 | | -0.233622 |
| 1 2 | 4 1 | 97 | | 0.133400 |
| 2 1 | 1 2 | 32 | | -0.511161 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | 0.259383 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.428567 |
| 4 1 1 3 | 8 10 1 1 | 8 119 | (-) 50216 | -0.165160 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.457512 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9062
Printed all single excitations greater than 0.125805
Printed all double excitations greater than 0.155477
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= 0.387413
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.163551 4.450453
2 0.333694 9.080286
3 0.388330 10.566984
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= 0.388330
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.163546 4.450318
2 0.333691 9.080204
3 0.388302 10.566225
Converged root to diff. 0.000028 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.711880589718717
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0107 %
Double Excitation Contribution (+/-): 0.3536 % / 1.6356 %
||T1||/||T2|| : 7.0192
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 | | 0.944945 |
| 2 1 | 2 3 | 64 | | 0.219489 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.036702 |
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.055383 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.036640 |
| 4 1 1 3 | 8 10 1 1 | 8 119 | (-) 50216 | -0.031912 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.039203 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.198001
Printed all double excitations greater than 0.028208
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.9205 %
Double Excitation Contribution (+/-): 2.1959 % / 11.8835 %
||T1||/||T2|| : 2.4703
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 | | -0.861186 |
| 2 1 | 2 2 | 33 | | -0.213267 |
| 2 1 | 1 3 | 63 | | 0.214026 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | -0.128499 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.191516 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | -0.078230 |
| 4 1 1 3 | 8 10 1 1 | 8 119 | (-) 50216 | 0.087421 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | 0.203853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.185387
Printed all double excitations greater than 0.075045
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.6219 %
Double Excitation Contribution (+/-): 9.4016 % / 50.9765 %
||T1||/||T2|| : 0.8101
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 | | -0.240749 |
| 1 2 | 3 1 | 96 | | -0.128964 |
| 1 2 | 4 1 | 97 | | 0.136313 |
| 2 1 | 1 2 | 32 | | -0.506861 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | 0.259859 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.426770 |
| 4 1 1 3 | 8 10 1 1 | 8 119 | (-) 50216 | -0.166489 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.458076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9150
Printed all single excitations greater than 0.125892
Printed all double excitations greater than 0.155407
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= 0.333691
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.164001 4.462695
2 0.334854 9.111842
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= 0.334854
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.163995 4.462537
2 0.334855 9.111867
Converged root to diff. -0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.765327284188331
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0371 %
Double Excitation Contribution (+/-): 0.3489 % / 1.6140 %
||T1||/||T2|| : 7.0672
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 | | 0.945176 |
| 2 1 | 2 3 | 64 | | 0.219976 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.036203 |
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.054813 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.036145 |
| 4 1 1 3 | 8 10 1 1 | 8 119 | (-) 50216 | -0.031692 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.038764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.198027
Printed all double excitations greater than 0.028021
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.4935 %
Double Excitation Contribution (+/-): 2.0467 % / 11.4598 %
||T1||/||T2|| : 2.5306
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 | | -0.865405 |
| 2 1 | 2 2 | 33 | | -0.214288 |
| 2 1 | 1 3 | 63 | | 0.208403 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | -0.123595 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.187090 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | -0.076470 |
| 4 1 1 3 | 8 10 1 1 | 8 119 | (-) 50216 | 0.086629 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | 0.199924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.186004
Printed all double excitations greater than 0.073502
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.163995
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165300 4.498045
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.165300
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165295 4.497906
Converged root to diff. 0.000005 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.934887231041401
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1114 %
Double Excitation Contribution (+/-): 0.3358 % / 1.5527 %
||T1||/||T2|| : 7.2076
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 | | 0.945813 |
| 2 1 | 2 3 | 64 | | 0.221192 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.034843 |
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.053260 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.034676 |
| 4 1 1 3 | 8 10 1 1 | 8 119 | (-) 50216 | -0.030976 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.037389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.198102
Printed all double excitations greater than 0.027485
*******************************************************************************
--------------------------
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= 0.447989
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2208854014 6.0105975239
2 0.3761590643 10.2358088228
3 0.4483748564 12.2009004884
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.879296835467926
@@ 3 2 -112.724023172566433
@@ 3 3 -112.651807380442122
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6033 %
Double Excitation Contribution : 8.3967 %
||T1||/||T2|| : 3.3030
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 | | 0.928923 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.138713 |
| 4 1 2 1 | 6 44 1 1 | 99 44 | 7151 | 0.068807 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.102815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9473
Printed all single excitations greater than 0.191419
Printed all double excitations greater than 0.057954
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 41.9030 %
Double Excitation Contribution : 58.0970 %
||T1||/||T2|| : 0.8493
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 | | 0.607518 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.532893 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.268778 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | 0.330741 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9136
Printed all single excitations greater than 0.129465
Printed all double excitations greater than 0.152443
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.8998 %
Double Excitation Contribution : 20.1002 %
||T1||/||T2|| : 1.9938
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 | | 0.330570 |
| 1 3 | 2 1 | 111 | | 0.732342 |
| 1 3 | 3 1 | 112 | | 0.286271 |
| 1 3 | 4 1 | 113 | | -0.238708 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 44 3 3 | 75 154 | 25167 | -0.144699 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | 0.174249 |
| 4 1 1 2 | 8 26 1 1 | 8 119 | 50216 | -0.112248 |
| 4 1 1 2 | 7 26 3 1 | 39 119 | 50247 | -0.226755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9486
Printed all single excitations greater than 0.178773
Printed all double excitations greater than 0.089667
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= 0.448375
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.220883 6.010522
2 0.376143 10.235376
3 0.448372 12.200836
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.651809743244527
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6033 %
Double Excitation Contribution : 8.3967 %
||T1||/||T2|| : 3.3029
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 | | 0.928922 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.138712 |
| 4 1 2 1 | 6 44 1 1 | 99 44 | 7151 | 0.068807 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.102815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9473
Printed all single excitations greater than 0.191419
Printed all double excitations greater than 0.057954
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 41.9019 %
Double Excitation Contribution : 58.0981 %
||T1||/||T2|| : 0.8493
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 | | 0.607518 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.532894 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.268783 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | 0.330749 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9136
Printed all single excitations greater than 0.129463
Printed all double excitations greater than 0.152444
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.9006 %
Double Excitation Contribution : 20.0994 %
||T1||/||T2|| : 1.9938
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 | | 0.330570 |
| 1 3 | 2 1 | 111 | | 0.732346 |
| 1 3 | 3 1 | 112 | | 0.286272 |
| 1 3 | 4 1 | 113 | | -0.238710 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 44 3 3 | 75 154 | 25167 | -0.144700 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | 0.174237 |
| 4 1 1 2 | 8 26 1 1 | 8 119 | 50216 | -0.112247 |
| 4 1 1 2 | 7 26 3 1 | 39 119 | 50247 | -0.226752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9486
Printed all single excitations greater than 0.178774
Printed all double excitations greater than 0.089665
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= 0.376143
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.221368 6.023728
2 0.378657 10.303769
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= 0.378657
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.221350 6.023252
2 0.378573 10.301496
Converged root to diff. 0.000084 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.721609195856630
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7957 %
Double Excitation Contribution : 8.2043 %
||T1||/||T2|| : 3.3450
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 | | 0.929761 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.136572 |
| 4 1 2 1 | 6 44 1 1 | 99 44 | 7151 | 0.068665 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.100668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9476
Printed all single excitations greater than 0.191620
Printed all double excitations greater than 0.057286
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 42.7940 %
Double Excitation Contribution : 57.2060 %
||T1||/||T2|| : 0.8649
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 | | 0.613085 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.527583 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.262261 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | 0.329958 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9121
Printed all single excitations greater than 0.130834
Printed all double excitations greater than 0.151269
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.221350
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222366 6.050900
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.222366
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222361 6.050738
Converged root to diff. 0.000006 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.877821697957273
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1426 %
Double Excitation Contribution : 7.8574 %
||T1||/||T2|| : 3.4245
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 | | 0.931232 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.132550 |
| 4 1 2 1 | 6 44 1 1 | 99 44 | 7151 | 0.068353 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.096724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9480
Printed all single excitations greater than 0.191982
Printed all double excitations greater than 0.056062
*******************************************************************************
--------------------------
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= 0.411586
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1633409473 4.4447332737
2 0.3331402215 9.0652065643
3 0.3874130408 10.5420451000
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.936841289588486
@@ 3 2 -112.767042015323355
@@ 3 3 -112.712769196114763
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9980 %
Double Excitation Contribution (+/-): 0.3560 % / 1.6460 %
||T1||/||T2|| : 6.9963
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 | | 0.944836 |
| 3 1 | 2 3 | 64 | | 0.219277 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.036890 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.055652 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.039412 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.036943 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (-) 45132 | -0.032016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.197988
Printed all double excitations greater than 0.028299
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.6488 %
Double Excitation Contribution (+/-): 2.2673 % / 12.0839 %
||T1||/||T2|| : 2.4430
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 | | -0.859159 |
| 3 1 | 2 2 | 33 | | -0.212799 |
| 3 1 | 1 3 | 63 | | 0.216638 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.079067 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | 0.193701 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | 0.130777 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | 0.205590 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (-) 45132 | 0.087720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.185093
Printed all double excitations greater than 0.075766
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.5674 %
Double Excitation Contribution (+/-): 9.3701 % / 51.0624 %
||T1||/||T2|| : 0.8092
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 | | -0.233622 |
| 1 3 | 4 1 | 113 | | 0.133400 |
| 3 1 | 1 2 | 32 | | -0.511161 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.428567 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | -0.259383 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.457512 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (-) 45132 | -0.165160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9062
Printed all single excitations greater than 0.125805
Printed all double excitations greater than 0.155477
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= 0.387413
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.163551 4.450453
2 0.333694 9.080286
3 0.388330 10.566984
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= 0.388330
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.163546 4.450318
2 0.333691 9.080204
3 0.388302 10.566225
Converged root to diff. 0.000028 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.711880589718717
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0107 %
Double Excitation Contribution (+/-): 0.3536 % / 1.6356 %
||T1||/||T2|| : 7.0192
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 | | 0.944945 |
| 3 1 | 2 3 | 64 | | 0.219489 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.036640 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.055383 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.039203 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.036702 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (-) 45132 | -0.031912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.198001
Printed all double excitations greater than 0.028208
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.9205 %
Double Excitation Contribution (+/-): 2.1959 % / 11.8835 %
||T1||/||T2|| : 2.4703
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 | | -0.861186 |
| 3 1 | 2 2 | 33 | | -0.213267 |
| 3 1 | 1 3 | 63 | | 0.214026 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.078230 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | 0.191516 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | 0.128499 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | 0.203853 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (-) 45132 | 0.087421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.185387
Printed all double excitations greater than 0.075045
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.6219 %
Double Excitation Contribution (+/-): 9.4016 % / 50.9765 %
||T1||/||T2|| : 0.8101
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 | | -0.240749 |
| 1 3 | 3 1 | 112 | | -0.128964 |
| 1 3 | 4 1 | 113 | | 0.136313 |
| 3 1 | 1 2 | 32 | | -0.506861 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.426770 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | -0.259859 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.458076 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (-) 45132 | -0.166489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9150
Printed all single excitations greater than 0.125892
Printed all double excitations greater than 0.155407
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= 0.333691
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.164001 4.462695
2 0.334854 9.111842
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= 0.334854
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.163995 4.462537
2 0.334855 9.111867
Converged root to diff. -0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.765327284188331
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0371 %
Double Excitation Contribution (+/-): 0.3489 % / 1.6140 %
||T1||/||T2|| : 7.0672
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 | | 0.945176 |
| 3 1 | 2 3 | 64 | | 0.219976 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.036145 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.054813 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.038764 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.036203 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (-) 45132 | -0.031692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.198027
Printed all double excitations greater than 0.028021
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.4935 %
Double Excitation Contribution (+/-): 2.0467 % / 11.4598 %
||T1||/||T2|| : 2.5306
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 | | -0.865405 |
| 3 1 | 2 2 | 33 | | -0.214288 |
| 3 1 | 1 3 | 63 | | 0.208403 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.076470 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | 0.187090 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | 0.123595 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | 0.199924 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (-) 45132 | 0.086629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.186004
Printed all double excitations greater than 0.073502
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.163995
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165300 4.498045
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.165300
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165295 4.497906
Converged root to diff. 0.000005 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.934887231041387
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1114 %
Double Excitation Contribution (+/-): 0.3358 % / 1.5527 %
||T1||/||T2|| : 7.2076
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 | | 0.945813 |
| 3 1 | 2 3 | 64 | | 0.221192 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.034676 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.053260 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.037389 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.034843 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (-) 45132 | -0.030976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.198102
Printed all double excitations greater than 0.027485
*******************************************************************************
--------------------------
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= 0.543933
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2039738290 5.5504102295
2 0.2068858503 5.6296503603
3 0.4679558867 12.7337274259
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.896208407877282
@@ 4 2 -112.893296386563293
@@ 4 3 -112.632226350186485
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.9873 %
Double Excitation Contribution : 14.0127 %
||T1||/||T2|| : 2.4772
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 | | 0.636891 |
| 3 2 | 1 1 | 49 | | -0.636891 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.149403 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.149403 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.149403 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.149403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9490
Printed all single excitations greater than 0.185459
Printed all double excitations greater than 0.074867
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.1285 %
Double Excitation Contribution : 16.8715 %
||T1||/||T2|| : 2.2197
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 | | 0.626506 |
| 3 2 | 1 1 | 49 | | 0.626506 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.170033 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.156622 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.156622 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.170033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9444
Printed all single excitations greater than 0.182350
Printed all double excitations greater than 0.082150
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5181 %
Double Excitation Contribution : 98.4819 %
||T1||/||T2|| : 0.1242
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 | | 0.039852 |
| 3 2 | 1 1 | 49 | | 0.039852 |
| 4 1 | 1 3 | 33 | | -0.098875 |
| 4 1 | 3 3 | 35 | | -0.036008 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.913974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9217
Printed all single excitations greater than 0.024642
Printed all double excitations greater than 0.198476
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= 0.467956
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.204358 5.560870
2 0.207466 5.645424
3 0.471648 12.834184
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= 0.471648
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.204337 5.560303
2 0.207436 5.644633
3 0.471475 12.829497
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= 0.471475
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.204339 5.560344
2 0.207438 5.644681
3 0.471483 12.829716
Converged root to diff. -0.000008 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.628698819766953
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.5353 %
Double Excitation Contribution : 13.4647 %
||T1||/||T2|| : 2.5351
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 | | 0.638976 |
| 3 2 | 1 1 | 49 | | -0.638976 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.145525 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.145525 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.145525 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.145525 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9494
Printed all single excitations greater than 0.186049
Printed all double excitations greater than 0.073389
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.6656 %
Double Excitation Contribution : 16.3344 %
||T1||/||T2|| : 2.2632
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 | | 0.628581 |
| 3 2 | 1 1 | 49 | | 0.628581 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.166627 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.153230 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.153230 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.166627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9448
Printed all single excitations greater than 0.182938
Printed all double excitations greater than 0.080832
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5475 %
Double Excitation Contribution : 98.4525 %
||T1||/||T2|| : 0.1254
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 | | 0.038966 |
| 3 2 | 1 1 | 49 | | 0.038966 |
| 4 1 | 1 3 | 33 | | -0.100895 |
| 4 1 | 3 3 | 35 | | -0.036407 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.913688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9216
Printed all single excitations greater than 0.024879
Printed all double excitations greater than 0.198447
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= 0.207438
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.205558 5.593525
2 0.209141 5.691029
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= 0.209141
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.205547 5.593222
2 0.209131 5.690736
Converged root to diff. 0.000011 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -112.891051533808920
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5932 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.9345 %
Double Excitation Contribution : 12.0655 %
||T1||/||T2|| : 2.6997
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 | | 0.644265 |
| 3 2 | 1 1 | 49 | | -0.644265 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.135269 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.135269 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.135269 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.135269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9504
Printed all single excitations greater than 0.187547
Printed all double excitations greater than 0.069471
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.0725 %
Double Excitation Contribution : 14.9275 %
||T1||/||T2|| : 2.3873
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 | | 0.633979 |
| 3 2 | 1 1 | 49 | | 0.633979 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.157454 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.144146 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.144146 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.157454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9460
Printed all single excitations greater than 0.184470
Printed all double excitations greater than 0.077272
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.205547
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.205566 5.593741
Converged root to diff. -0.000019 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.894616017354778
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.9469 %
Double Excitation Contribution : 12.0531 %
||T1||/||T2|| : 2.7012
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 | | 0.644310 |
| 3 2 | 1 1 | 49 | | -0.644310 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.135183 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.135183 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.135183 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.135183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9505
Printed all single excitations greater than 0.187560
Printed all double excitations greater than 0.069435
*******************************************************************************
--------------------------
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= 0.523476
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1864622741 5.0738965808
2 0.1989211454 5.4129197141
3 0.4221753682 11.4879761479
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.913719962785052
@@ 4 2 -112.901261091502107
@@ 4 3 -112.678006868678224
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6718 %
Double Excitation Contribution (+/-): 0.2738 % / 3.0544 %
||T1||/||T2|| : 5.3894
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 | | 0.674070 |
| 3 2 | 1 1 | 49 | | 0.674070 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.073260 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.058213 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.058213 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.073260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.196644
Printed all double excitations greater than 0.036487
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4129 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6776 %
Double Excitation Contribution (+/-): 0.2886 % / 4.0339 %
||T1||/||T2|| : 4.7048
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 | | -0.672133 |
| 3 2 | 1 1 | 49 | | 0.672133 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.085784 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.063815 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.063815 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.085784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.195630
Printed all double excitations greater than 0.041581
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.4880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1497 %
Double Excitation Contribution (+/-): 7.4350 % / 91.4153 %
||T1||/||T2|| : 0.1078
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 | | -0.073631 |
| 3 2 | 1 1 | 49 | | 0.073631 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 3 | 32 63 | (+) 10200 | 0.243831 |
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.865539 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.206665 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.206665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9512
Printed all single excitations greater than 0.021445
Printed all double excitations greater than 0.198847
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= 0.422175
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.186495 5.074800
2 0.199401 5.425988
3 0.427264 11.626450
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= 0.427264
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.186490 5.074661
2 0.199376 5.425304
3 0.427021 11.619837
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= 0.427021
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.186488 5.074606
2 0.199375 5.425257
3 0.427033 11.620154
Converged root to diff. -0.000012 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.673149414996175
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8632 %
Double Excitation Contribution (+/-): 0.2727 % / 2.8641 %
||T1||/||T2|| : 5.5570
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 | | 0.674801 |
| 3 2 | 1 1 | 49 | | 0.674801 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.070231 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.055316 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.055316 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.070231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.196838
Printed all double excitations greater than 0.035422
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8935 %
Double Excitation Contribution (+/-): 0.2857 % / 3.8208 %
||T1||/||T2|| : 4.8324
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 | | -0.672962 |
| 3 2 | 1 1 | 49 | | 0.672962 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.082933 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.061038 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.061038 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.082933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.195850
Printed all double excitations greater than 0.040529
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.6202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1138 %
Double Excitation Contribution (+/-): 7.4689 % / 91.4172 %
||T1||/||T2|| : 0.1061
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 | | -0.072467 |
| 3 2 | 1 1 | 49 | | 0.072467 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 32 32 | (-) 5116 | -0.199943 |
| 3 2 1 1 | 1 1 2 3 | 32 63 | (+) 10200 | 0.244416 |
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.865326 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.206506 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.206506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.021108
Printed all double excitations greater than 0.198883
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= 0.199375
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.186729 5.081145
2 0.200370 5.452349
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= 0.200370
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.186734 5.081300
2 0.200375 5.452486
Converged root to diff. -0.000005 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -112.899807057159151
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1741 %
Double Excitation Contribution (+/-): 0.2693 % / 2.5566 %
||T1||/||T2|| : 5.8640
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 | | 0.675975 |
| 3 2 | 1 1 | 49 | | 0.675975 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.065071 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.050461 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.050461 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.065071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.197154
Printed all double excitations greater than 0.033621
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4525 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2537 %
Double Excitation Contribution (+/-): 0.2797 % / 3.4666 %
||T1||/||T2|| : 5.0688
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 | | -0.674335 |
| 3 2 | 1 1 | 49 | | 0.674335 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.077965 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.056333 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.056333 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.077965 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.196218
Printed all double excitations greater than 0.038711
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.186734
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.186744 5.081576
Converged root to diff. -0.000010 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.913437742758319
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1868 %
Double Excitation Contribution (+/-): 0.2689 % / 2.5443 %
||T1||/||T2|| : 5.8776
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 | | 0.676021 |
| 3 2 | 1 1 | 49 | | 0.676021 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.064866 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.050256 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.050256 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.064866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.197167
Printed all double excitations greater than 0.033545
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -112.6408650119
Total MP2 energy: -113.0764560435
Total CC2 energy: -113.1108378186
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2362519 | 6.42874 | 51851.294 | 93.43 |
| ^1A1 | 2 | 0.2967674 | 8.07545 | 65132.906 | 88.95 |
| ^1A1 | 3 | 0.4727132 | 12.86318 | 103748.551 | 93.47 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1775114 | 4.83033 | 38959.240 | 98.27 |
| ^3A1 | 2 | 0.2035909 | 5.53999 | 44683.030 | 97.96 |
| ^3A1 | 3 | 0.4132606 | 11.24539 | 90700.206 | 98.28 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2317883 | 6.30728 | 50871.653 | 93.85 |
| ^1B1 | 2 | 0.4398721 | 11.96953 | 96540.774 | 88.73 |
| ^1B1 | 3 | 0.4634705 | 12.61167 | 101720.017 | 92.04 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1788107 | 4.86569 | 39244.416 | 98.69 |
| ^3B1 | 2 | 0.3594940 | 9.78233 | 78899.802 | 97.10 |
| ^3B1 | 3 | 0.4383760 | 11.92882 | 96212.401 | 98.02 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2317883 | 6.30728 | 50871.653 | 93.85 |
| ^1B2 | 2 | 0.4398721 | 11.96953 | 96540.774 | 88.73 |
| ^1B2 | 3 | 0.4634705 | 12.61167 | 101720.017 | 92.04 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1788107 | 4.86569 | 39244.416 | 98.69 |
| ^3B2 | 2 | 0.3594940 | 9.78233 | 78899.802 | 97.10 |
| ^3B2 | 3 | 0.4383760 | 11.92882 | 96212.401 | 98.02 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2255203 | 6.13672 | 49495.981 | 92.36 |
| ^1A2 | 2 | 0.2362519 | 6.42874 | 51851.291 | 91.03 |
| ^1A2 | 3 | 0.5416771 | 14.73978 | 118884.374 | 90.08 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2035881 | 5.53991 | 44682.428 | 97.96 |
| ^3A2 | 2 | 0.2240728 | 6.09733 | 49178.299 | 97.51 |
| ^3A2 | 3 | 0.5424081 | 14.75967 | 119044.812 | 96.64 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.8745859378
2 ^1A1 -112.8140704610
3 ^1A1 -112.6381246334
1 ^3A1 -112.9333264588
2 ^3A1 -112.9072469520
3 ^3A1 -112.6975772670
1 ^1B1 -112.8790495117
2 ^1B1 -112.6709656826
3 ^1B1 -112.6473673164
1 ^3B1 -112.9320271022
2 ^3B1 -112.7513438650
3 ^3B1 -112.6724618605
1 ^1B2 -112.8790495117
2 ^1B2 -112.6709656826
3 ^1B2 -112.6473673164
1 ^3B2 -112.9320271022
2 ^3B2 -112.7513438650
3 ^3B2 -112.6724618605
1 ^1A2 -112.8853175336
2 ^1A2 -112.8745859533
3 ^1A2 -112.5691607489
1 ^3A2 -112.9072496948
2 ^3A2 -112.8867649977
3 ^3A2 -112.5684297422
Total SCF energy: -112.6408650119
Total RSTAR energy: -113.1108378186
Total CCSD energy: -113.0581263670
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1993425 | 5.42438 | 43750.613 | 92.25 |
| ^1A1 | 2 | 0.3247131 | 8.83589 | 71266.283 | 91.70 |
| ^1A1 | 3 | 0.4865922 | 13.24085 | 106794.632 | 91.89 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1457426 | 3.96586 | 31986.798 | 98.54 |
| ^3A1 | 2 | 0.1733820 | 4.71796 | 38052.953 | 98.16 |
| ^3A1 | 3 | 0.4093728 | 11.13960 | 89846.946 | 98.30 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2204424 | 5.99854 | 48381.507 | 94.30 |
| ^1B1 | 2 | 0.4172585 | 11.35418 | 91577.655 | 73.67 |
| ^1B1 | 3 | 0.4479888 | 12.19039 | 98322.173 | 88.46 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1631503 | 4.43954 | 35807.346 | 98.72 |
| ^3B1 | 2 | 0.3499961 | 9.52388 | 76815.260 | 96.39 |
| ^3B1 | 3 | 0.4115863 | 11.19983 | 90332.746 | 97.68 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2204424 | 5.99854 | 48381.507 | 94.30 |
| ^1B2 | 2 | 0.4172585 | 11.35418 | 91577.655 | 73.67 |
| ^1B2 | 3 | 0.4479888 | 12.19039 | 98322.173 | 88.46 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1631503 | 4.43954 | 35807.346 | 98.72 |
| ^3B2 | 2 | 0.3499961 | 9.52388 | 76815.260 | 96.39 |
| ^3B2 | 3 | 0.4115863 | 11.19983 | 90332.746 | 97.68 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.1958710 | 5.32992 | 42988.704 | 92.07 |
| ^1A2 | 2 | 0.1993425 | 5.42439 | 43750.622 | 89.31 |
| ^1A2 | 3 | 0.5439333 | 14.80118 | 119379.559 | 91.57 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.1733824 | 4.71798 | 38053.040 | 98.16 |
| ^3A2 | 2 | 0.1897359 | 5.16298 | 41642.219 | 97.43 |
| ^3A2 | 3 | 0.5234764 | 14.24452 | 114889.798 | 0.80 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.8587839029
2 ^1A1 -112.7334132883
3 ^1A1 -112.5715342161
1 ^3A1 -112.9123837883
2 ^3A1 -112.8847443542
3 ^3A1 -112.6487535540
1 ^1B1 -112.8376840007
2 ^1B1 -112.6408678651
3 ^1B1 -112.6101375805
1 ^3B1 -112.8949760929
2 ^3B1 -112.7081302886
3 ^3B1 -112.6465400871
1 ^1B2 -112.8376840007
2 ^1B2 -112.6408678651
3 ^1B2 -112.6101375805
1 ^3B2 -112.8949760929
2 ^3B2 -112.7081302886
3 ^3B2 -112.6465400871
1 ^1A2 -112.8622554156
2 ^1A2 -112.8587838627
3 ^1A2 -112.5141930670
1 ^3A2 -112.8847439570
2 ^3A2 -112.8683904549
3 ^3A2 -112.5346499259
Total SCF energy: -112.6408650119
Total RSTAR energy: -113.0581263670
Total CC3 energy: -113.1001822369
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2091364 | 5.69089 | 45900.142 | 89.34 |
| ^1A1 | 2 | 0.3218977 | 8.75928 | 70648.379 | 83.24 |
| ^1A1 | 3 | 0.4685850 | 12.75085 | 102842.523 | 81.72 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1615917 | 4.39713 | 35465.286 | 97.85 |
| ^3A1 | 2 | 0.1867474 | 5.08166 | 40986.319 | 97.19 |
| ^3A1 | 3 | 0.3992460 | 10.86404 | 87624.374 | 97.57 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2223605 | 6.05074 | 48802.497 | 92.14 |
| ^1B1 | 2 | 0.3785730 | 10.30150 | 83087.178 | 42.79 |
| ^1B1 | 3 | 0.4483725 | 12.20084 | 98406.387 | 79.90 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1652950 | 4.49791 | 36278.060 | 98.11 |
| ^3B1 | 2 | 0.3348550 | 9.11187 | 73492.167 | 86.49 |
| ^3B1 | 3 | 0.3883016 | 10.56623 | 85222.360 | 39.62 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2223605 | 6.05074 | 48802.497 | 92.14 |
| ^1B2 | 2 | 0.3785730 | 10.30150 | 83087.178 | 42.79 |
| ^1B2 | 3 | 0.4483725 | 12.20084 | 98406.387 | 79.90 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1652950 | 4.49791 | 36278.060 | 98.11 |
| ^3B2 | 2 | 0.3348550 | 9.11187 | 73492.167 | 86.49 |
| ^3B2 | 3 | 0.3883016 | 10.56623 | 85222.360 | 39.62 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2055662 | 5.59374 | 45116.570 | 87.95 |
| ^1A2 | 2 | 0.2091307 | 5.69074 | 45898.884 | 85.07 |
| ^1A2 | 3 | 0.4714834 | 12.82972 | 103478.648 | 1.55 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.1867445 | 5.08158 | 40985.679 | 97.19 |
| ^3A2 | 2 | 0.2003752 | 5.45249 | 43977.268 | 96.25 |
| ^3A2 | 3 | 0.4270328 | 11.62015 | 93722.870 | 1.11 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.8910458007
2 ^1A1 -112.7782845357
3 ^1A1 -112.6315972192
1 ^3A1 -112.9385905042
2 ^3A1 -112.9134348237
3 ^3A1 -112.7009362073
1 ^1B1 -112.8778216980
2 ^1B1 -112.7216091959
3 ^1B1 -112.6518097432
1 ^3B1 -112.9348872310
2 ^3B1 -112.7653272842
3 ^3B1 -112.7118805897
1 ^1B2 -112.8778216980
2 ^1B2 -112.7216091959
3 ^1B2 -112.6518097432
1 ^3B2 -112.9348872310
2 ^3B2 -112.7653272842
3 ^3B2 -112.7118805897
1 ^1A2 -112.8946160174
2 ^1A2 -112.8910515338
3 ^1A2 -112.6286988198
1 ^3A2 -112.9134377428
2 ^3A2 -112.8998070572
3 ^3A2 -112.6731494150
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 55792.662 14033.815
Date and time (Linux) : Wed Jan 22 19:55:57 2020
Host name : nazare013.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 15 hours 30 minutes 0 seconds
Total wall time used in DALTON: 3 hours 53 minutes 56 seconds
Date and time (Linux) : Wed Jan 22 19:55:57 2020
Host name : nazare013.cluster
Reference in New Issue Copy Permalink