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BSE-PES/Data/diatomics/CO/QZ-FC/co_co-20.out
Pierre-Francois Loos 6ff9ad3d11 revision
2020-03-20 00:05:50 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Jan 22 15:19:14 2020
Host name : nazare034.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/CO/QZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=6.0 Atoms=1
C 0.0000000 0.0000000000 0.000
Charge=8.0 Atoms=1
O 0.00000000 0.0000000000 2.000
*******************************************************************
*********** 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 0.85729855 Isotope 1
6 : 0.00000000 0.00000000 -1.14270145 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 -1.1427014513
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.8572985487
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 : 1.058354 0.000000
Max interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr)
between atoms 2 and 1, "O " and "C ".
Min YX interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: O C 1.058354
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 7.679736 0.000000 1.000000 0.000000
IC 7.679736 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 65806.82 MHz ( 2.195079 cm-1)
@ Nuclear repulsion energy : 24.000000000000 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 0.00217968 0.00554020 0.01848011
Time used in DERHAM is 0.12 seconds
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% )
HERMIT - Megabytes written: 133.668
Time used in TWOINT is 4.28 seconds
Total CPU time used in HERMIT: 4.60 seconds
Total wall time used in HERMIT: 1.17 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
-20.687481 -11.353976 -1.608898 -0.793453 -0.442615
-0.118477
Huckel EWMO eigenvalues for symmetry : 2
-0.731716 -0.291384
Huckel EWMO eigenvalues for symmetry : 3
-0.731716 -0.291384
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 15:19:16 2020
Host name : nazare034.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 140 | 60 32 32 16
@ Number of basis functions 140 | 60 32 32 16
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 1.18 seconds
WALL time used in FORMSUP is 0.60 seconds
@ 1 -112.441971468 2.94D+00 -1.12D+02 5 1 1 0
Virial theorem: -V/T = 2.004973
@ MULPOP C 0.20; O -0.20;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -112.767740635 6.41D-01 -3.26D-01 5 1 1 0
Virial theorem: -V/T = 1.992022
@ MULPOP C 0.17; O -0.17;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -112.783509419 1.30D-01 -1.58D-02 5 1 1 0
Virial theorem: -V/T = 1.997877
@ MULPOP C 0.11; O -0.11;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -112.784885075 5.53D-02 -1.38D-03 5 1 1 0
Virial theorem: -V/T = 1.996948
@ MULPOP C 0.10; O -0.10;
-----------------------------------------------------------------------------
@ 5 -112.785026183 1.91D-02 -1.41D-04 5 1 1 0
Virial theorem: -V/T = 1.997565
@ MULPOP C 0.08; O -0.08;
-----------------------------------------------------------------------------
@ 6 -112.785046906 2.74D-03 -2.07D-05 5 1 1 0
Virial theorem: -V/T = 1.997430
@ MULPOP C 0.08; O -0.08;
-----------------------------------------------------------------------------
@ 7 -112.785047439 2.82D-04 -5.32D-07 5 1 1 0
Virial theorem: -V/T = 1.997443
@ MULPOP C 0.08; O -0.08;
-----------------------------------------------------------------------------
@ 8 -112.785047446 7.10D-05 -6.97D-09 5 1 1 0
Virial theorem: -V/T = 1.997444
@ MULPOP C 0.08; O -0.08;
-----------------------------------------------------------------------------
@ 9 -112.785047446 9.41D-06 -4.04D-10 5 1 1 0
Virial theorem: -V/T = 1.997444
@ MULPOP C 0.08; O -0.08;
-----------------------------------------------------------------------------
@ 10 -112.785047446 1.43D-06 -1.16D-11 5 1 1 0
Virial theorem: -V/T = 1.997444
@ MULPOP C 0.08; O -0.08;
-----------------------------------------------------------------------------
@ 11 -112.785047446 3.27D-07 -2.56D-13 5 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -112.785047446070 3.27D-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 -20.66114468 -11.32784334 -1.57090598 -0.81064966 -0.54553582
0.19670679 0.22795704 0.40786259 0.56447370 0.68485045
0.73686951 0.84193189 1.16078912 1.24808744 1.31242125
1.70474457 1.73584015 1.89748976 2.10136814 2.16967833
2.17682778 2.54054520 3.35823199 3.62457654 3.79930305
2 B1 -0.67239586 0.14628747 0.30257115 0.56952407 0.78187057
0.98396044 1.59867341 1.87354421 1.91783821 2.13710936
2.30728580 2.91547751 3.44795263 3.97282480 4.08519481
4.69022238 5.11960128 5.31595706 6.20312163 6.26917166
6.45641909
3 B2 -0.67239586 0.14628747 0.30257115 0.56952407 0.78187057
0.98396044 1.59867341 1.87354421 1.91783821 2.13710936
2.30728580 2.91547751 3.44795263 3.97282480 4.08519481
4.69022238 5.11960128 5.31595706 6.20312163 6.26917166
6.45641909
4 A2 0.56447370 1.31242125 1.73584015 2.16967833 3.79930305
3.93993973 4.21102947 5.06377650 6.09508605 6.46073396
7.44435968 9.26832876 10.74598806 11.84541775 12.22041165
21.78714644
E(LUMO) : 0.14628747 au (symmetry 3)
- E(HOMO) : -0.54553582 au (symmetry 1)
------------------------------------------
gap : 0.69182329 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 2.565 0.943
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -112.785047446070
@ Nuclear repulsion: 24.000000000000
@ Electronic energy: -136.785047446070
@ Final gradient norm: 0.000000327297
Date and time (Linux) : Wed Jan 22 15:19:17 2020
Host name : nazare034.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 22Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :s 0.0001 1.0026 -0.0160 -0.0057 -0.0007 0.0083 0.0062
2 C :s 0.0003 0.0142 0.4746 0.5062 0.6131 -0.1432 -0.2765
3 C :s -0.0002 0.0017 0.0035 0.0109 -0.0305 -0.9569 -1.2403
4 C :s -0.0026 -0.0115 -0.1431 -0.0485 0.1279 1.6923 -2.3181
5 C :s -0.0001 -0.0060 -0.1150 -0.1435 0.2362 5.9056 2.9077
6 C :pz 0.0004 0.0153 0.3999 0.2511 -0.7185 0.1271 0.1802
7 C :pz -0.0009 -0.0077 -0.0185 -0.0045 0.0006 -0.1408 -0.0239
8 C :pz 0.0005 -0.0084 -0.1432 -0.0704 0.1707 2.0330 -1.6375
9 C :pz -0.0001 -0.0038 -0.0941 -0.0815 0.1104 1.7216 -2.1269
10 C :dxx -0.0001 -0.0010 -0.0044 -0.0021 0.0049 0.0127 0.0305
11 C :dyy -0.0001 -0.0010 -0.0044 -0.0021 0.0049 0.0127 0.0305
12 C :dzz 0.0002 -0.0008 0.0137 0.0092 -0.0052 0.0225 0.0124
13 C :dxx 0.0004 0.0010 -0.0020 -0.0011 -0.0036 -0.1895 -0.2995
14 C :dyy 0.0004 0.0010 -0.0020 -0.0011 -0.0036 -0.1895 -0.2995
15 C :dzz -0.0010 0.0017 -0.0043 0.0004 -0.0100 -0.1632 -0.3728
16 C :dxx 0.0001 0.0004 -0.0036 0.0032 -0.0021 -0.6261 -0.8387
17 C :dyy 0.0001 0.0004 -0.0036 0.0032 -0.0021 -0.6261 -0.8387
18 C :dzz 0.0001 0.0003 0.0052 0.0085 -0.0027 -0.1620 -1.4740
21 C :fzzz 0.0000 0.0002 0.0030 0.0018 -0.0012 -0.0012 -0.0183
22 C :fxxz -0.0003 0.0000 0.0001 -0.0008 -0.0066 -0.1201 0.0456
23 C :fyyz -0.0003 0.0000 0.0001 -0.0008 -0.0066 -0.1201 0.0456
24 C :fzzz -0.0002 0.0001 0.0032 0.0017 -0.0060 -0.0577 -0.0363
25 C :g500 -0.0000 -0.0002 -0.0004 -0.0001 0.0007 0.0016 0.0104
26 C :g500 -0.0001 -0.0003 -0.0008 -0.0002 0.0013 0.0032 0.0208
27 C :g500 0.0000 -0.0004 0.0011 0.0006 0.0008 0.0089 0.0195
28 C :g500 -0.0000 -0.0002 -0.0004 -0.0001 0.0007 0.0016 0.0104
29 C :g500 0.0000 -0.0004 0.0011 0.0006 0.0008 0.0089 0.0195
30 C :g500 0.0001 -0.0002 0.0023 0.0015 -0.0004 0.0111 -0.0007
31 O :s 1.0020 -0.0004 -0.0103 0.0014 -0.0008 -0.0354 0.0181
32 O :s 0.0090 0.0023 0.8138 -0.4500 -0.0989 -0.3403 0.1772
33 O :s 0.0003 -0.0003 0.0094 -0.0002 0.0004 0.4519 -0.2866
34 O :s -0.0019 0.0007 -0.0590 -0.0664 0.0171 -0.0327 0.3263
35 O :s -0.0041 0.0003 -0.1162 -0.1123 -0.0786 -6.5039 6.1266
36 O :pz -0.0088 -0.0019 -0.2798 -0.7878 0.3256 -0.0779 -0.0224
37 O :pz 0.0059 0.0010 0.0077 -0.0003 0.0002 -0.0862 0.1979
38 O :pz -0.0009 -0.0057 0.0425 0.1036 -0.0338 0.7260 -1.4568
39 O :pz 0.0022 0.0001 0.0568 0.0668 0.0104 1.1072 -1.4466
40 O :dxx -0.0007 -0.0000 0.0007 -0.0026 0.0007 0.0143 -0.0083
41 O :dyy -0.0007 -0.0000 0.0007 -0.0026 0.0007 0.0143 -0.0083
43 O :dxx 0.0007 -0.0001 -0.0041 -0.0030 0.0025 0.0284 -0.0171
44 O :dyy 0.0007 -0.0001 -0.0041 -0.0030 0.0025 0.0284 -0.0171
45 O :dzz 0.0016 0.0004 0.0100 0.0136 -0.0078 0.0478 -0.0316
46 O :dxx 0.0003 -0.0000 0.0039 -0.0084 0.0072 0.4171 -0.2617
47 O :dyy 0.0003 -0.0000 0.0039 -0.0084 0.0072 0.4171 -0.2617
48 O :dzz 0.0009 0.0010 0.0138 -0.0003 -0.0006 0.2715 -0.0858
52 O :fxxz 0.0004 0.0006 -0.0004 -0.0053 0.0016 -0.0339 0.1096
53 O :fyyz 0.0004 0.0006 -0.0004 -0.0053 0.0016 -0.0339 0.1096
54 O :fzzz 0.0003 0.0003 -0.0020 -0.0063 0.0033 -0.0268 0.0841
56 O :g500 -0.0003 -0.0000 0.0010 -0.0004 -0.0001 0.0111 -0.0079
Orbital 8 9 10 11 12 13 14
1 C :s 0.0036 -0.0000 0.0109 0.0017 -0.0487 -0.0216 -0.0152
2 C :s 0.0921 -0.0000 -0.0006 0.1006 -0.8219 -0.2565 -0.4320
3 C :s 0.4656 -0.0000 -1.3805 0.0776 3.7870 0.7481 1.5820
4 C :s 7.1536 0.0000 1.8611 3.2950 1.0209 -14.6181 3.7808
5 C :s -0.6920 0.0000 4.7961 3.5056 -5.5755 -1.8983 -0.9185
6 C :pz 0.0533 0.0000 -0.2310 0.1196 0.3856 0.0626 -1.2718
7 C :pz -1.1069 -0.0000 0.6543 -0.7782 -0.4768 4.4176 -2.1145
8 C :pz 10.1236 -0.0000 -1.6078 4.5733 5.2846 -27.8994 13.2453
9 C :pz -0.1418 -0.0000 2.2748 1.6828 1.1793 -1.4430 -0.2776
10 C :dxx 0.0055 -0.2035 -0.0303 0.0089 -0.0696 -0.0013 0.0313
11 C :dyy 0.0055 0.2035 -0.0303 0.0089 -0.0696 -0.0013 0.0313
12 C :dzz -0.0165 0.0000 0.0862 0.0090 -0.0412 -0.0160 -0.0634
13 C :dxx -0.0556 1.0539 -0.0652 -0.0618 0.7759 0.1011 -0.1088
14 C :dyy -0.0556 -1.0539 -0.0652 -0.0618 0.7759 0.1011 -0.1088
15 C :dzz 0.6060 -0.0000 -0.4544 0.1026 1.0465 -0.3727 1.0504
16 C :dxx 0.5485 -0.6493 -1.1581 0.4741 2.1487 -0.3040 1.0068
17 C :dyy 0.5485 0.6493 -1.1581 0.4741 2.1487 -0.3040 1.0068
18 C :dzz 1.8128 -0.0000 0.5551 0.2138 3.4181 -4.4939 0.9156
19 C :fxxz -0.0298 0.0007 0.0167 -0.0217 -0.0061 0.0816 -0.0542
20 C :fyyz -0.0298 -0.0007 0.0167 -0.0217 -0.0061 0.0816 -0.0542
21 C :fzzz 0.0021 -0.0000 0.0235 -0.0113 0.0341 0.0045 -0.0246
22 C :fxxz -0.7067 -0.0142 0.2303 -0.3709 -0.2854 2.1479 -1.1500
23 C :fyyz -0.7067 0.0142 0.2303 -0.3709 -0.2854 2.1479 -1.1500
24 C :fzzz -0.5432 -0.0000 0.4323 -0.3896 -0.1290 1.6136 -1.1853
25 C :g500 0.0038 -0.0979 -0.0163 0.0040 -0.0183 0.0059 0.0201
26 C :g500 0.0077 -0.0000 -0.0326 0.0080 -0.0366 0.0118 0.0401
27 C :g500 -0.0192 -0.0993 0.0107 0.0078 -0.0464 0.0242 -0.0180
28 C :g500 0.0038 0.0979 -0.0163 0.0040 -0.0183 0.0059 0.0201
29 C :g500 -0.0192 0.0993 0.0107 0.0078 -0.0464 0.0242 -0.0180
30 C :g500 -0.0089 0.0000 0.0457 -0.0019 -0.0041 -0.0526 -0.0498
31 O :s 0.0238 -0.0000 -0.0274 -0.1339 -0.0056 -0.0160 -0.0000
32 O :s 0.0174 -0.0000 0.1967 -0.2176 0.0415 -0.0267 0.3015
33 O :s 0.0713 -0.0000 0.3796 1.7543 0.2408 -0.0961 0.5337
34 O :s -1.8020 0.0000 -0.7408 2.6804 -0.7850 3.9394 0.0283
35 O :s -8.3285 -0.0000 -5.5610 -18.0200 -9.4945 21.1685 -8.8188
36 O :pz -0.2297 -0.0000 -0.1650 0.1347 -0.0675 -0.6323 -0.3564
37 O :pz -0.1622 0.0000 -0.3909 0.0211 -0.4490 1.1577 0.2697
38 O :pz 2.0636 -0.0000 2.3066 0.1679 3.1781 -8.4060 -0.4100
39 O :pz 4.6058 0.0000 -0.6671 3.4708 2.3822 -4.7748 3.8387
40 O :dxx -0.0032 -0.0039 0.0139 0.0538 0.0071 -0.0013 0.0181
41 O :dyy -0.0032 0.0039 0.0139 0.0538 0.0071 -0.0013 0.0181
42 O :dzz -0.0224 0.0000 0.0076 0.0516 -0.0111 0.0307 -0.0229
43 O :dxx -0.0112 0.0005 0.0275 0.1181 0.0173 -0.0106 0.0344
44 O :dyy -0.0112 -0.0005 0.0275 0.1181 0.0173 -0.0106 0.0344
45 O :dzz 0.0606 0.0000 0.0192 0.1614 0.0167 0.0395 0.0920
46 O :dxx -0.0104 -0.0166 0.2891 1.7830 0.2382 0.0713 0.6051
47 O :dyy -0.0104 0.0166 0.2891 1.7830 0.2382 0.0713 0.6051
48 O :dzz -0.6168 0.0000 0.3393 1.5679 -0.0622 0.4450 -0.5474
49 O :fxxz -0.0002 0.0005 -0.0101 0.0002 -0.0140 0.0272 0.0113
50 O :fyyz -0.0002 -0.0005 -0.0101 0.0002 -0.0140 0.0272 0.0113
51 O :fzzz 0.0001 0.0000 -0.0043 -0.0034 -0.0071 0.0119 0.0050
52 O :fxxz -0.0906 -0.0007 -0.1672 -0.0103 -0.2632 0.5904 0.0917
53 O :fyyz -0.0906 0.0007 -0.1672 -0.0103 -0.2632 0.5904 0.0917
54 O :fzzz -0.0155 0.0000 -0.1987 0.0189 -0.2112 0.5649 0.2339
55 O :g500 0.0023 -0.0011 0.0048 0.0198 0.0045 -0.0055 0.0077
56 O :g500 0.0046 0.0000 0.0096 0.0395 0.0090 -0.0111 0.0154
57 O :g500 -0.0100 -0.0006 0.0061 0.0347 -0.0043 0.0223 0.0007
58 O :g500 0.0023 0.0011 0.0048 0.0198 0.0045 -0.0055 0.0077
59 O :g500 -0.0100 0.0006 0.0061 0.0347 -0.0043 0.0223 0.0007
60 O :g500 -0.0163 0.0000 0.0008 0.0155 -0.0118 0.0228 -0.0123
Orbital 15
10 C :dxx -0.0828
11 C :dyy 0.0828
13 C :dxx 0.4877
14 C :dyy -0.4877
16 C :dxx -0.3502
17 C :dyy 0.3502
22 C :fxxz 0.0392
23 C :fyyz -0.0392
25 C :g500 -0.0416
27 C :g500 -0.0516
28 C :g500 0.0416
29 C :g500 0.0516
40 O :dxx 0.0381
41 O :dyy -0.0381
43 O :dxx -0.1117
44 O :dyy 0.1117
46 O :dxx 0.5609
47 O :dyy -0.5609
52 O :fxxz -0.0116
53 O :fyyz 0.0116
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :px -0.4792 -0.4943 -0.6251 -0.2864 -0.2036 -1.1767 0.1754
2 C :px 0.0079 -0.2865 1.0128 0.1024 -0.0898 -2.9124 0.8563
3 C :px 0.0792 1.2430 -4.7193 0.3056 -0.5398 12.7860 -0.0537
4 C :px 0.0730 -1.1294 1.5940 1.4644 -0.7379 -1.0547 0.9224
5 C :dxz -0.0148 0.0025 0.0258 0.0137 -0.3559 0.0319 0.0437
6 C :dxz -0.0264 0.0260 -0.1642 0.1455 1.7158 -0.1550 0.0412
7 C :dxz -0.0252 -0.0594 0.0228 0.7874 -2.3470 0.5335 2.0337
8 C :fxxx 0.0000 -0.0088 0.0255 0.0006 -0.0043 -0.0670 0.0151
9 C :fxyy 0.0000 -0.0088 0.0255 0.0006 -0.0043 -0.0670 0.0151
10 C :fxzz -0.0054 -0.0074 0.0225 0.0141 -0.0107 -0.0588 0.0626
11 C :fxxx -0.0018 -0.1393 0.4786 -0.0044 -0.0029 -1.3621 0.2067
12 C :fxyy -0.0018 -0.1393 0.4786 -0.0044 -0.0029 -1.3621 0.2067
13 C :fxzz -0.0075 -0.1518 0.4668 0.1790 -0.2353 -1.2828 0.8665
14 C :g500 -0.0002 -0.0017 0.0139 -0.0011 -0.1664 0.0163 0.0300
15 C :g500 -0.0002 -0.0017 0.0139 -0.0011 -0.1664 0.0163 0.0300
16 C :g500 -0.0018 -0.0030 0.0112 0.0156 -0.1971 0.0291 0.1049
17 O :px -0.8015 0.4377 0.1416 0.6133 0.3353 -0.0720 -0.2592
18 O :px 0.0122 0.1320 0.0755 -1.0014 -0.6811 0.2012 -0.4578
19 O :px -0.0145 -0.4706 -0.2804 3.6523 2.9202 -0.8478 0.7761
20 O :px 0.0315 0.5625 0.3699 -3.0676 1.3481 -0.4661 -2.5508
21 O :dxz 0.0049 0.0011 0.0026 0.0095 -0.0052 0.0133 0.0735
22 O :dxz 0.0160 0.0097 0.0228 -0.0557 0.0416 -0.0136 -0.1660
23 O :dxz 0.0255 -0.0423 -0.0095 0.4692 -0.4558 0.2316 2.5871
24 O :fxxx -0.0002 0.0027 0.0021 -0.0185 -0.0088 0.0023 -0.0150
25 O :fxyy -0.0002 0.0027 0.0021 -0.0185 -0.0088 0.0023 -0.0150
26 O :fxzz -0.0018 0.0015 0.0009 -0.0129 -0.0098 -0.0009 -0.0039
27 O :fxxx 0.0028 0.0573 0.0363 -0.4239 -0.2813 0.0807 -0.2129
28 O :fxyy 0.0028 0.0573 0.0363 -0.4239 -0.2813 0.0807 -0.2129
29 O :fxzz -0.0017 0.0646 0.0427 -0.5018 -0.2013 0.0304 -0.4994
30 O :g500 0.0001 -0.0000 -0.0005 0.0031 -0.0051 0.0035 0.0148
31 O :g500 0.0001 -0.0000 -0.0005 0.0031 -0.0051 0.0035 0.0148
32 O :g500 0.0009 -0.0006 -0.0013 0.0089 -0.0088 0.0080 0.0402
Orbital 8 9 10 11
1 C :px -0.0000 0.1582 -0.0511 0.9881
2 C :px 0.0000 0.0078 0.0394 -2.6239
3 C :px -0.0000 0.0185 0.0177 11.8767
4 C :px 0.0000 0.0435 0.4920 -1.2356
5 C :dxz 0.0000 -0.7325 0.4413 0.1604
6 C :dxz -0.0000 4.5334 -2.5570 -0.9937
7 C :dxz 0.0000 -1.1985 0.8373 0.2090
8 C :fxxx -0.0234 -0.0096 0.0091 -0.0948
9 C :fxyy 0.0702 -0.0096 0.0091 -0.0948
10 C :fxzz 0.0000 -0.0025 -0.0409 -0.1141
11 C :fxxx 0.2136 -0.0575 -0.1822 -1.7231
12 C :fxyy -0.6407 -0.0575 -0.1822 -1.7231
13 C :fxzz 0.0000 -0.2303 0.7193 -1.7248
14 C :g500 0.0018 -0.3728 0.2167 0.0759
15 C :g500 -0.0053 -0.3728 0.2167 0.0759
16 C :g500 0.0000 -0.4106 0.2556 0.0668
17 O :px -0.0000 -0.6017 -0.2299 0.0988
18 O :px 0.0000 -3.0744 -2.1529 0.5934
19 O :px -0.0000 11.3835 7.0840 -1.8513
20 O :px -0.0000 -0.6631 -1.1389 0.0425
21 O :dxz -0.0000 0.0014 -0.0261 0.0013
22 O :dxz 0.0000 -0.0882 0.1330 0.0258
23 O :dxz 0.0000 0.1319 -0.3132 -0.1909
24 O :fxxx -0.0007 -0.0488 -0.0333 0.0086
25 O :fxyy 0.0021 -0.0488 -0.0333 0.0086
26 O :fxzz -0.0000 -0.0384 -0.0294 0.0039
27 O :fxxx 0.0087 -1.2925 -0.8762 0.2307
28 O :fxyy -0.0261 -1.2925 -0.8762 0.2307
29 O :fxzz 0.0000 -1.2917 -1.0133 0.3064
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :py -0.4792 -0.4943 -0.6251 -0.2864 -0.2036 -1.1767 0.1754
2 C :py 0.0079 -0.2865 1.0128 0.1024 -0.0898 -2.9124 0.8563
3 C :py 0.0792 1.2430 -4.7193 0.3056 -0.5398 12.7860 -0.0537
4 C :py 0.0730 -1.1294 1.5940 1.4644 -0.7379 -1.0547 0.9224
5 C :dyz -0.0148 0.0025 0.0258 0.0137 -0.3559 0.0319 0.0437
6 C :dyz -0.0264 0.0260 -0.1642 0.1455 1.7158 -0.1550 0.0412
7 C :dyz -0.0252 -0.0594 0.0228 0.7874 -2.3470 0.5335 2.0337
8 C :fxxy 0.0000 -0.0088 0.0255 0.0006 -0.0043 -0.0670 0.0151
9 C :fyyy 0.0000 -0.0088 0.0255 0.0006 -0.0043 -0.0670 0.0151
10 C :fyzz -0.0054 -0.0074 0.0225 0.0141 -0.0107 -0.0588 0.0626
11 C :fxxy -0.0018 -0.1393 0.4786 -0.0044 -0.0029 -1.3621 0.2067
12 C :fyyy -0.0018 -0.1393 0.4786 -0.0044 -0.0029 -1.3621 0.2067
13 C :fyzz -0.0075 -0.1518 0.4668 0.1790 -0.2353 -1.2828 0.8665
14 C :g500 -0.0002 -0.0017 0.0139 -0.0011 -0.1664 0.0163 0.0300
15 C :g500 -0.0002 -0.0017 0.0139 -0.0011 -0.1664 0.0163 0.0300
16 C :g500 -0.0018 -0.0030 0.0112 0.0156 -0.1971 0.0291 0.1049
17 O :py -0.8015 0.4377 0.1416 0.6133 0.3353 -0.0720 -0.2592
18 O :py 0.0122 0.1320 0.0755 -1.0014 -0.6811 0.2012 -0.4578
19 O :py -0.0145 -0.4706 -0.2804 3.6523 2.9202 -0.8478 0.7761
20 O :py 0.0315 0.5625 0.3699 -3.0676 1.3481 -0.4661 -2.5508
21 O :dyz 0.0049 0.0011 0.0026 0.0095 -0.0052 0.0133 0.0735
22 O :dyz 0.0160 0.0097 0.0228 -0.0557 0.0416 -0.0136 -0.1660
23 O :dyz 0.0255 -0.0423 -0.0095 0.4692 -0.4558 0.2316 2.5871
24 O :fxxy -0.0002 0.0027 0.0021 -0.0185 -0.0088 0.0023 -0.0150
25 O :fyyy -0.0002 0.0027 0.0021 -0.0185 -0.0088 0.0023 -0.0150
26 O :fyzz -0.0018 0.0015 0.0009 -0.0129 -0.0098 -0.0009 -0.0039
27 O :fxxy 0.0028 0.0573 0.0363 -0.4239 -0.2813 0.0807 -0.2129
28 O :fyyy 0.0028 0.0573 0.0363 -0.4239 -0.2813 0.0807 -0.2129
29 O :fyzz -0.0017 0.0646 0.0427 -0.5018 -0.2013 0.0304 -0.4994
30 O :g500 0.0001 -0.0000 -0.0005 0.0031 -0.0051 0.0035 0.0148
31 O :g500 0.0001 -0.0000 -0.0005 0.0031 -0.0051 0.0035 0.0148
32 O :g500 0.0009 -0.0006 -0.0013 0.0089 -0.0088 0.0080 0.0402
Orbital 8 9 10 11
1 C :py -0.0000 0.1582 0.0511 0.9881
2 C :py -0.0000 0.0078 -0.0394 -2.6239
3 C :py 0.0000 0.0185 -0.0177 11.8767
4 C :py -0.0000 0.0435 -0.4920 -1.2356
5 C :dyz -0.0000 -0.7325 -0.4413 0.1604
6 C :dyz 0.0000 4.5334 2.5570 -0.9937
7 C :dyz 0.0000 -1.1985 -0.8373 0.2090
8 C :fxxy 0.0702 -0.0096 -0.0091 -0.0948
9 C :fyyy -0.0234 -0.0096 -0.0091 -0.0948
10 C :fyzz -0.0000 -0.0025 0.0409 -0.1141
11 C :fxxy -0.6407 -0.0575 0.1822 -1.7231
12 C :fyyy 0.2136 -0.0575 0.1822 -1.7231
13 C :fyzz 0.0000 -0.2303 -0.7193 -1.7248
14 C :g500 -0.0053 -0.3728 -0.2167 0.0759
15 C :g500 0.0018 -0.3728 -0.2167 0.0759
16 C :g500 -0.0000 -0.4106 -0.2556 0.0668
17 O :py -0.0000 -0.6017 0.2299 0.0988
18 O :py 0.0000 -3.0744 2.1529 0.5934
19 O :py -0.0000 11.3835 -7.0840 -1.8513
20 O :py 0.0000 -0.6631 1.1389 0.0425
21 O :dyz 0.0000 0.0014 0.0261 0.0013
22 O :dyz -0.0000 -0.0882 -0.1330 0.0258
23 O :dyz 0.0000 0.1319 0.3132 -0.1909
24 O :fxxy 0.0021 -0.0488 0.0333 0.0086
25 O :fyyy -0.0007 -0.0488 0.0333 0.0086
26 O :fyzz -0.0000 -0.0384 0.0294 0.0039
27 O :fxxy -0.0261 -1.2925 0.8762 0.2307
28 O :fyyy 0.0087 -1.2925 0.8762 0.2307
29 O :fyzz 0.0000 -1.2917 1.0133 0.3064
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :dxy -0.4070 -0.1655 -1.1596 -0.0745 -2.6702 -0.2434 0.2815
2 C :dxy 2.1077 0.9754 6.9630 0.4651 12.1579 1.5151 -1.6625
3 C :dxy -1.2986 -0.7004 -1.1253 0.3464 -1.0700 -0.2045 -0.2054
4 C :fxyz 0.0014 -0.0137 0.0119 -0.1087 -0.0212 -0.1148 -0.0253
5 C :fxyz -0.0284 0.0784 -0.0561 1.3989 0.0283 0.4529 -0.7275
6 C :g500 -0.1958 -0.0833 -0.5965 -0.0388 -1.2825 -0.0951 0.1349
7 C :g500 -0.1958 -0.0833 -0.5965 -0.0388 -1.2825 -0.0951 0.1349
8 C :g500 -0.1987 -0.1032 -0.6012 0.0163 -1.3060 -0.2148 0.0272
9 O :dxy -0.0078 0.0761 -0.0164 -0.0101 -0.0095 -0.0035 -0.0194
10 O :dxy 0.0010 -0.2235 0.0970 0.0442 0.0357 -0.7078 -0.6333
11 O :dxy -0.0332 1.1217 -0.2067 -1.0678 -0.0331 0.2176 1.2348
12 O :fxyz 0.0010 -0.0003 -0.0022 -0.0160 0.0050 -0.0514 0.0837
13 O :fxyz -0.0015 -0.0232 -0.0419 0.1294 -0.0375 0.7468 -1.1688
14 O :g500 -0.0022 0.0124 -0.0050 0.0049 -0.0052 -0.0219 -0.0308
15 O :g500 -0.0022 0.0124 -0.0050 0.0049 -0.0052 -0.0219 -0.0308
16 O :g500 -0.0013 0.0193 -0.0018 -0.0159 -0.0047 -0.0073 -0.0147
Orbital 8 9 10
1 C :dxy -0.0000 -0.2736 -0.3437
2 C :dxy 0.0000 1.5693 2.2682
3 C :dxy -0.0000 0.1152 -0.0899
4 C :fxyz -0.0000 -0.6800 0.9158
5 C :fxyz 0.0000 1.0447 0.1044
6 C :g500 -0.2881 -0.2385 -0.2899
7 C :g500 0.2881 -0.2385 -0.2899
8 C :g500 -0.0000 0.6134 0.3142
9 O :dxy -0.0000 -0.0547 -0.1228
10 O :dxy 0.0000 0.0385 0.1078
11 O :dxy -0.0000 -0.7298 -0.2790
12 O :fxyz -0.0000 -0.0125 -0.0765
13 O :fxyz 0.0000 0.7225 0.7836
14 O :g500 -0.0077 -0.0266 -0.0722
15 O :g500 0.0077 -0.0266 -0.0722
16 O :g500 -0.0000 -0.1199 0.0062
Total CPU time used in SIRIUS : 2.66 seconds
Total wall time used in SIRIUS : 0.97 seconds
Date and time (Linux) : Wed Jan 22 15:19:17 2020
Host name : nazare034.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -20.6611
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.3278
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 : -113.1575748291582784
Iter. 1: Coupled cluster CC2 energy : -113.1572593100907369
Iter. 2: Coupled cluster CC2 energy : -113.1622374861026543
Iter. 3: Coupled cluster CC2 energy : -113.1635450524401563
Iter. 4: Coupled cluster CC2 energy : -113.1634107786163099
Iter. 5: Coupled cluster CC2 energy : -113.1633936331084413
Iter. 6: Coupled cluster CC2 energy : -113.1633984047214341
Iter. 7: Coupled cluster CC2 energy : -113.1633986519843944
Iter. 8: Coupled cluster CC2 energy : -113.1633984895476885
Iter. 9: Coupled cluster CC2 energy : -113.1633984887904489
CC2 energy converged to within 0.10D-07 is -113.163398488790
Final 2-norm of the CC vector function: 1.16005308D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.7850474461
Total MP2 energy: -113.1575748292
Total CC2 energy: -113.1633984888
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59270
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.111
Start vector guessed from diagonal
... selected element no.112
Start vector guessed from diagonal
... selected element no.197
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4469343806 12.1617031480
2 0.4701873764 12.7944493497
3 0.5058013588 13.7635551082
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.716464108160920
@@ 1 2 -112.693211112398785
@@ 1 3 -112.657597129990734
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.1617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6522 %
Double Excitation Contribution : 3.3478 %
||T1||/||T2|| : 5.3731
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 | | -0.627325 |
| 2 2 | 2 1 | 167 | | -0.277914 |
| 3 3 | 1 1 | 197 | | 0.627321 |
| 3 3 | 2 1 | 198 | | 0.277925 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | 0.050728 |
| 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | 0.039588 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.050727 |
| 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | -0.039589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.196624
Printed all double excitations greater than 0.036594
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7102 %
Double Excitation Contribution : 4.2898 %
||T1||/||T2|| : 4.7235
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 | | 0.941760 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.064190 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.046086 |
| 2 1 2 1 | 1 1 1 3 | 166 111 | 13806 | 0.047252 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.064331 |
| 3 1 3 1 | 1 1 1 3 | 197 111 | 19417 | 0.047252 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.064331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9518
Printed all single excitations greater than 0.195663
Printed all double excitations greater than 0.041424
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5967 %
Double Excitation Contribution : 3.4033 %
||T1||/||T2|| : 5.3276
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 | | 0.944760 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.048648 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | -0.069255 |
| 1 1 1 1 | 7 2 3 3 | 117 112 | 6898 | -0.040105 |
| 2 1 2 1 | 2 2 1 3 | 167 112 | 13973 | 0.046324 |
| 3 1 3 1 | 2 2 1 3 | 198 112 | 19615 | 0.046324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9516
Printed all single excitations greater than 0.196567
Printed all double excitations greater than 0.036896
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118313
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.111
Start vector guessed from diagonal
... selected element no.112
Start vector guessed from diagonal
... selected element no.197
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3762108722 10.2372185876
2 0.4078860400 11.0991437475
3 0.4419166317 12.0251632536
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.787187616584589
@@ 1 2 -112.755512448821406
@@ 1 3 -112.721481857101978
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1657 %
Double Excitation Contribution (+/-): 0.3759 % / 0.4584 %
||T1||/||T2|| : 10.9024
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 | | 0.612604 |
| 2 2 | 2 1 | 167 | | 0.297070 |
| 3 3 | 1 1 | 197 | | 0.612579 |
| 3 3 | 2 1 | 198 | | 0.297061 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.032635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.199164
Printed all double excitations greater than 0.018268
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0578 %
Double Excitation Contribution (+/-): 0.2144 % / 0.7278 %
||T1||/||T2|| : 10.2536
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 | | -0.623117 |
| 2 2 | 2 1 | 167 | | -0.290177 |
| 3 3 | 1 1 | 197 | | 0.623173 |
| 3 3 | 2 1 | 198 | | 0.290202 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | 0.039009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.199056
Printed all double excitations greater than 0.019413
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9655 %
Double Excitation Contribution (+/-): 0.3081 % / 0.7264 %
||T1||/||T2|| : 9.7809
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 | | 0.907844 |
| 1 1 | 2 3 | 112 | | 0.348794 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.026755 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.026755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.198963
Printed all double excitations greater than 0.020342
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no. 64
Start vector guessed from diagonal
... selected element no. 94
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3460746302 9.4171697271
2 0.5270605254 14.3420464589
3 0.5465533396 14.8724729150
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.817323858610791
@@ 2 2 -112.636337963378551
@@ 2 3 -112.616845149195314
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2394 %
Double Excitation Contribution : 3.7606 %
||T1||/||T2|| : 5.0588
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 | | 0.898826 |
| 2 1 | 2 3 | 64 | | 0.313970 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.038850 |
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.038823 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | 0.040923 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.049101 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.047788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.196203
Printed all double excitations greater than 0.038784
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5027 %
Double Excitation Contribution : 4.4973 %
||T1||/||T2|| : 4.6082
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 | | -0.372775 |
| 2 1 | 1 3 | 63 | | -0.360552 |
| 2 1 | 2 3 | 64 | | 0.792026 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 46 2 1 | 50 46 | 7430 | 0.043165 |
| 2 1 1 1 | 19 46 3 1 | 81 46 | 7461 | 0.042661 |
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.059095 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.062856 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.044026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.195451
Printed all double excitations greater than 0.042413
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3779 %
Double Excitation Contribution : 5.6221 %
||T1||/||T2|| : 4.0972
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 | | 0.796111 |
| 2 1 | 2 2 | 33 | | 0.262755 |
| 2 1 | 2 3 | 64 | | 0.454101 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.076978 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.050518 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | -0.090587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.194297
Printed all double excitations greater than 0.047422
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no. 64
Start vector guessed from diagonal
... selected element no. 94
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2592057000 7.0533458922
2 0.4887147806 13.2986056641
3 0.5172325366 14.0746132793
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.904192788786574
@@ 2 2 -112.674683708185398
@@ 2 3 -112.646165952192149
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3268 %
Double Excitation Contribution (+/-): 0.1754 % / 0.4977 %
||T1||/||T2|| : 12.1471
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 | | 0.880648 |
| 2 1 | 2 3 | 64 | | 0.431124 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.018508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.199326
Printed all double excitations greater than 0.016409
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2327 %
Double Excitation Contribution (+/-): 0.5217 % / 1.2456 %
||T1||/||T2|| : 7.4555
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 | | -0.876077 |
| 2 1 | 2 2 | 33 | | -0.401930 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.033355 |
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.040267 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | -0.035105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.198225
Printed all double excitations greater than 0.026588
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8836 %
Double Excitation Contribution (+/-): 0.2883 % / 0.8281 %
||T1||/||T2|| : 9.4114
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 | | -0.428629 |
| 2 1 | 2 3 | 64 | | 0.866051 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | 0.026935 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.024088 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | 0.022044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.198880
Printed all double excitations greater than 0.021132
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no. 64
Start vector guessed from diagonal
... selected element no.110
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3460746302 9.4171697271
2 0.5270605254 14.3420464589
3 0.5465533396 14.8724729150
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.817323858610777
@@ 3 2 -112.636337963378622
@@ 3 3 -112.616845149195314
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2394 %
Double Excitation Contribution : 3.7606 %
||T1||/||T2|| : 5.0588
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 | | 0.898826 |
| 3 1 | 2 3 | 64 | | 0.313970 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.047788 |
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.038823 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | 0.040923 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.049101 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.038850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.196203
Printed all double excitations greater than 0.038784
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5027 %
Double Excitation Contribution : 4.4973 %
||T1||/||T2|| : 4.6082
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 | | -0.372775 |
| 3 1 | 1 3 | 63 | | -0.360552 |
| 3 1 | 2 3 | 64 | | 0.792026 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 46 2 1 | 50 46 | 7430 | 0.042661 |
| 3 1 1 1 | 19 46 3 1 | 81 46 | 7461 | 0.043165 |
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.059095 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.062856 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.044026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.195451
Printed all double excitations greater than 0.042413
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3779 %
Double Excitation Contribution : 5.6221 %
||T1||/||T2|| : 4.0972
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 | | 0.796111 |
| 3 1 | 2 2 | 33 | | 0.262755 |
| 3 1 | 2 3 | 64 | | 0.454101 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.090587 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.050518 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | -0.076978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.194297
Printed all double excitations greater than 0.047422
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no. 64
Start vector guessed from diagonal
... selected element no.110
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2592057000 7.0533458922
2 0.4887147806 13.2986056641
3 0.5172325366 14.0746132793
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.904192788786560
@@ 3 2 -112.674683708185384
@@ 3 3 -112.646165952192234
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3268 %
Double Excitation Contribution (+/-): 0.1754 % / 0.4977 %
||T1||/||T2|| : 12.1471
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 | | 0.880648 |
| 3 1 | 2 3 | 64 | | 0.431124 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.018508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.199326
Printed all double excitations greater than 0.016409
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2327 %
Double Excitation Contribution (+/-): 0.5217 % / 1.2456 %
||T1||/||T2|| : 7.4555
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 | | -0.876077 |
| 3 1 | 2 2 | 33 | | -0.401930 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.035105 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.040267 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.033355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.198225
Printed all double excitations greater than 0.026588
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8836 %
Double Excitation Contribution (+/-): 0.2883 % / 0.8281 %
||T1||/||T2|| : 9.4114
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 | | -0.428629 |
| 3 1 | 2 3 | 64 | | 0.866051 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.026935 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.024088 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | 0.022044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.198880
Printed all double excitations greater than 0.021132
*******************************************************************************
--------------------------
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. 50
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4358120892 11.8590502030
2 0.4469344986 12.1617063590
3 0.6651981861 18.1009634190
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.727586399574989
@@ 4 2 -112.716463990157237
@@ 4 3 -112.498200302643099
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5537 %
Double Excitation Contribution : 3.4463 %
||T1||/||T2|| : 5.2931
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 | | 0.622919 |
| 2 3 | 2 1 | 81 | | 0.281373 |
| 3 2 | 1 1 | 49 | | -0.622904 |
| 3 2 | 2 1 | 50 | | -0.281366 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.044964 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.044963 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.044964 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.044963 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.196523
Printed all double excitations greater than 0.037128
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9939 %
Double Excitation Contribution : 4.0061 %
||T1||/||T2|| : 4.8951
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 | | 0.625181 |
| 2 3 | 2 1 | 81 | | 0.276976 |
| 3 2 | 1 1 | 49 | | 0.625180 |
| 3 2 | 2 1 | 50 | | 0.276975 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.053301 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.047807 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.047807 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.053301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.195953
Printed all double excitations greater than 0.040031
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0455 %
Double Excitation Contribution : 4.9545 %
||T1||/||T2|| : 4.3799
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 | | -0.274636 |
| 2 3 | 2 1 | 81 | | 0.624206 |
| 3 2 | 1 1 | 49 | | -0.274666 |
| 3 2 | 2 1 | 50 | | 0.624274 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | -0.060632 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | -0.055942 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | -0.055938 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | -0.060627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.194983
Printed all double excitations greater than 0.044517
*******************************************************************************
--------------------------
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. 50
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4078880094 11.0991973383
2 0.4350913148 11.8394369324
3 0.6622200824 18.0199250949
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.755510479394047
@@ 4 2 -112.728307174029212
@@ 4 3 -112.501178406348885
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0579 %
Double Excitation Contribution (+/-): 0.2144 % / 0.7277 %
||T1||/||T2|| : 10.2539
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 | | 0.623141 |
| 2 3 | 2 1 | 81 | | 0.290191 |
| 3 2 | 1 1 | 49 | | 0.623148 |
| 3 2 | 2 1 | 50 | | 0.290193 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.020862 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.020863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.199056
Printed all double excitations greater than 0.019413
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8228 %
Double Excitation Contribution (+/-): 0.2481 % / 0.9291 %
||T1||/||T2|| : 9.1622
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 | | -0.630651 |
| 2 3 | 2 1 | 81 | | -0.283321 |
| 3 2 | 1 1 | 49 | | 0.630653 |
| 3 2 | 2 1 | 50 | | 0.283320 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.025506 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.025508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.198819
Printed all double excitations greater than 0.021700
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4162 %
Double Excitation Contribution (+/-): 0.4258 % / 1.1580 %
||T1||/||T2|| : 7.8828
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 | | -0.286907 |
| 2 3 | 2 1 | 81 | | 0.631336 |
| 3 2 | 1 1 | 49 | | -0.286922 |
| 3 2 | 2 1 | 50 | | 0.631369 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | 0.029660 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | 0.027270 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | 0.027266 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | 0.029656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.198410
Printed all double excitations greater than 0.025170
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 : -113.1633984887904489
Iter. 1: Coupled cluster CCSD energy : -113.1504949723361051
Iter. 2: Coupled cluster CCSD energy : -113.1580253760886450
Iter. 3: Coupled cluster CCSD energy : -113.1595183440492463
Iter. 4: Coupled cluster CCSD energy : -113.1595217979758559
Iter. 5: Coupled cluster CCSD energy : -113.1595492263707712
Iter. 6: Coupled cluster CCSD energy : -113.1595374440939992
Iter. 7: Coupled cluster CCSD energy : -113.1595350682590606
Iter. 8: Coupled cluster CCSD energy : -113.1595345498547687
Iter. 9: Coupled cluster CCSD energy : -113.1595342773339183
Iter. 10: Coupled cluster CCSD energy : -113.1595342481629700
Iter. 11: Coupled cluster CCSD energy : -113.1595342165167608
Iter. 12: Coupled cluster CCSD energy : -113.1595342139659266
CCSD energy converged to within 0.10D-07 is -113.159534213966
Final 2-norm of the CC vector function: 9.46017500D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.7850474461
Total RSTAR energy: -113.1633984888
Total CCSD energy: -113.1595342140
+--------------------------------------------+
! 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 0.4317372008 11.7481668494
2 0.4703253564 12.7982039756
3 0.5042744887 13.7220068597
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.727797013138755
@@ 1 2 -112.689208857606843
@@ 1 3 -112.655259725250176
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3490 %
Double Excitation Contribution : 5.6510 %
||T1||/||T2|| : 4.0861
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 | | -0.614693 |
| 2 2 | 2 1 | 167 | | -0.283761 |
| 3 3 | 1 1 | 197 | | 0.614693 |
| 3 3 | 2 1 | 198 | | 0.283761 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | 0.062368 |
| 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | 0.060087 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.062368 |
| 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | -0.060087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.194267
Printed all double excitations greater than 0.047544
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8081 %
Double Excitation Contribution : 6.1919 %
||T1||/||T2|| : 3.8923
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 | | 0.933000 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.066098 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.055280 |
| 2 1 2 1 | 1 1 1 3 | 166 111 | 13806 | 0.058581 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.077866 |
| 3 1 3 1 | 1 1 1 3 | 197 111 | 19417 | 0.058581 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.077866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9471
Printed all single excitations greater than 0.193709
Printed all double excitations greater than 0.049767
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7263 %
Double Excitation Contribution : 5.2737 %
||T1||/||T2|| : 4.2382
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 | | 0.937221 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.059233 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | -0.080614 |
| 1 1 1 1 | 7 2 3 3 | 117 112 | 6898 | -0.062688 |
| 2 1 2 1 | 2 2 1 3 | 167 112 | 13973 | 0.054258 |
| 3 1 3 1 | 2 2 1 3 | 198 112 | 19615 | 0.054258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9477
Printed all single excitations greater than 0.194655
Printed all double excitations greater than 0.045929
--------------------------
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 0.3645841839 9.9208403044
2 0.3978828443 10.8269429477
3 0.4426353502 12.0447205793
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.794950030088756
@@ 1 2 -112.761651369633285
@@ 1 3 -112.716898863760960
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0316 %
Double Excitation Contribution (+/-): 0.3856 % / 0.5828 %
||T1||/||T2|| : 10.1126
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 | | 0.610570 |
| 2 2 | 2 1 | 167 | | 0.297915 |
| 3 3 | 1 1 | 197 | | 0.610570 |
| 3 3 | 2 1 | 198 | | 0.297915 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.032504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.199029
Printed all double excitations greater than 0.019681
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8706 %
Double Excitation Contribution (+/-): 0.1705 % / 0.9588 %
||T1||/||T2|| : 9.3566
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 | | -0.620041 |
| 2 2 | 2 1 | 167 | | -0.292968 |
| 3 3 | 1 1 | 197 | | 0.620041 |
| 3 3 | 2 1 | 198 | | 0.292968 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | 0.042773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.198867
Printed all double excitations greater than 0.021254
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6387 %
Double Excitation Contribution (+/-): 0.2631 % / 1.0982 %
||T1||/||T2|| : 8.5122
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 | | 0.908914 |
| 1 1 | 2 3 | 112 | | 0.341782 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 166 111 | (-) 13806 | 0.025357 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.033774 |
| 3 1 3 1 | 1 1 1 3 | 197 111 | (-) 19417 | 0.025357 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.033774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.198634
Printed all double excitations greater than 0.023335
*******************************************************************************
--------------------------
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 0.3435980786 9.3497793303
2 0.5261259035 14.3166141040
3 0.5483428851 14.9211689253
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.815936135377711
@@ 2 2 -112.633408310428351
@@ 2 3 -112.611191328863626
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5983 %
Double Excitation Contribution : 5.4017 %
||T1||/||T2|| : 4.1848
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 | | 0.893135 |
| 2 1 | 2 3 | 64 | | 0.313935 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | 0.052034 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.077542 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.051056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9527
Printed all single excitations greater than 0.194523
Printed all double excitations greater than 0.046483
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3166 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2279 %
Double Excitation Contribution : 6.7721 %
||T1||/||T2|| : 3.7103
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 | | -0.399682 |
| 2 1 | 1 3 | 63 | | -0.332344 |
| 2 1 | 2 3 | 64 | | 0.777514 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.060566 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.083055 |
| 2 1 1 1 | 25 32 3 2 | 87 87 | 14191 | 0.053666 |
| 2 1 1 1 | 4 33 1 2 | 4 88 | 14272 | -0.054702 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.087281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9480
Printed all single excitations greater than 0.193109
Printed all double excitations greater than 0.052047
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3116 %
Double Excitation Contribution : 7.6884 %
||T1||/||T2|| : 3.4651
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 | | 0.764462 |
| 2 1 | 2 2 | 33 | | 0.276118 |
| 2 1 | 2 3 | 64 | | 0.465960 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.061741 |
| 2 1 1 1 | 4 34 2 2 | 35 89 | 14467 | 0.061620 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.091975 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | -0.083584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9491
Printed all single excitations greater than 0.192158
Printed all double excitations greater than 0.055456
*******************************************************************************
--------------------------
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 0.2575143180 7.0073210466
2 0.4909258555 13.3587720719
3 0.5156358853 14.0311661869
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.902019895967129
@@ 2 2 -112.668608358491255
@@ 2 3 -112.643898328680478
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0073 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0785 %
Double Excitation Contribution (+/-): 0.1552 % / 0.7663 %
||T1||/||T2|| : 10.3691
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 | | 0.877654 |
| 2 1 | 2 3 | 64 | | 0.433762 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.020477 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.026172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.199076
Printed all double excitations greater than 0.019199
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3588 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1912 %
Double Excitation Contribution (+/-): 0.3547 % / 1.4542 %
||T1||/||T2|| : 7.3678
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 | | -0.871130 |
| 2 1 | 2 2 | 33 | | -0.409607 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.036677 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.027113 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | -0.031882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.198183
Printed all double excitations greater than 0.026899
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4292 %
Double Excitation Contribution (+/-): 0.2337 % / 1.3371 %
||T1||/||T2|| : 7.9159
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 | | -0.430831 |
| 2 1 | 2 3 | 64 | | 0.868475 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.026652 |
| 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | 0.046864 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.029316 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | 0.028426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.198423
Printed all double excitations greater than 0.025066
*******************************************************************************
--------------------------
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 0.3435980786 9.3497793303
2 0.5261259035 14.3166141040
3 0.5483428851 14.9211689253
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.815936135377726
@@ 3 2 -112.633408310428109
@@ 3 3 -112.611191328863555
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5983 %
Double Excitation Contribution : 5.4017 %
||T1||/||T2|| : 4.1848
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 | | 0.893135 |
| 3 1 | 2 3 | 64 | | 0.313935 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.051056 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | 0.052034 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.077542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9527
Printed all single excitations greater than 0.194523
Printed all double excitations greater than 0.046483
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3166 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2279 %
Double Excitation Contribution : 6.7721 %
||T1||/||T2|| : 3.7103
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 | | -0.399682 |
| 3 1 | 1 3 | 63 | | -0.332344 |
| 3 1 | 2 3 | 64 | | 0.777514 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.060566 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.083055 |
| 3 1 1 1 | 25 32 3 2 | 87 87 | 14191 | 0.053666 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.087281 |
| 1 1 3 1 | 28 32 1 2 | 137 87 | 14241 | -0.054702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9480
Printed all single excitations greater than 0.193109
Printed all double excitations greater than 0.052047
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3116 %
Double Excitation Contribution : 7.6884 %
||T1||/||T2|| : 3.4651
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 | | 0.764462 |
| 3 1 | 2 2 | 33 | | 0.276118 |
| 3 1 | 2 3 | 64 | | 0.465960 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.083584 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.091975 |
| 3 1 1 1 | 4 34 3 2 | 66 89 | 14498 | 0.061620 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | -0.061741 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9491
Printed all single excitations greater than 0.192158
Printed all double excitations greater than 0.055456
*******************************************************************************
--------------------------
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 0.2575143180 7.0073210466
2 0.4909258555 13.3587720719
3 0.5156358853 14.0311661870
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.902019895967143
@@ 3 2 -112.668608358491269
@@ 3 3 -112.643898328680194
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0073 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0785 %
Double Excitation Contribution (+/-): 0.1552 % / 0.7663 %
||T1||/||T2|| : 10.3691
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 | | 0.877654 |
| 3 1 | 2 3 | 64 | | 0.433762 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.020477 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.026172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.199076
Printed all double excitations greater than 0.019199
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3588 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1912 %
Double Excitation Contribution (+/-): 0.3547 % / 1.4542 %
||T1||/||T2|| : 7.3678
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 | | -0.871130 |
| 3 1 | 2 2 | 33 | | -0.409607 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.031882 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.036677 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | 0.027113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.198183
Printed all double excitations greater than 0.026899
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4292 %
Double Excitation Contribution (+/-): 0.2337 % / 1.3371 %
||T1||/||T2|| : 7.9159
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 | | -0.430831 |
| 3 1 | 2 3 | 64 | | 0.868475 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.046864 |
| 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | 0.026652 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.029316 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | 0.028426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.198423
Printed all double excitations greater than 0.025066
*******************************************************************************
--------------------------
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 0.4266131892 11.6087353999
2 0.4317375434 11.7481761710
3 0.6617716770 18.0077233625
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.732921024782812
@@ 4 2 -112.727796670578670
@@ 4 3 -112.497762536953530
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4064 %
Double Excitation Contribution : 4.5936 %
||T1||/||T2|| : 4.5574
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 | | 0.615774 |
| 2 3 | 2 1 | 81 | | 0.285253 |
| 3 2 | 1 1 | 49 | | -0.615774 |
| 3 2 | 2 1 | 50 | | -0.285253 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.051867 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.051867 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.051867 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.051867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.195352
Printed all double excitations greater than 0.042865
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1380 %
Double Excitation Contribution : 6.8620 %
||T1||/||T2|| : 3.6841
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 | | 0.610721 |
| 2 3 | 2 1 | 81 | | 0.281967 |
| 3 2 | 1 1 | 49 | | 0.610721 |
| 3 2 | 2 1 | 50 | | 0.281967 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.081701 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.066419 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.057516 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.057516 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.066419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.193016
Printed all double excitations greater than 0.052391
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0077 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8119 %
Double Excitation Contribution : 6.1881 %
||T1||/||T2|| : 3.8936
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 | | -0.284182 |
| 2 3 | 2 1 | 81 | | 0.613588 |
| 3 2 | 1 1 | 49 | | -0.284185 |
| 3 2 | 2 1 | 50 | | 0.613593 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | 0.059329 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | -0.061378 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | -0.061378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.193713
Printed all double excitations greater than 0.049752
*******************************************************************************
--------------------------
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 0.3978812884 10.8269006078
2 0.4203482642 11.4382581198
3 0.6586248667 17.9220942985
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.761652925596607
@@ 4 2 -112.739185949740062
@@ 4 3 -112.500909347249078
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8706 %
Double Excitation Contribution (+/-): 0.1705 % / 0.9590 %
||T1||/||T2|| : 9.3563
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 | | 0.620032 |
| 2 3 | 2 1 | 81 | | 0.292988 |
| 3 2 | 1 1 | 49 | | 0.620032 |
| 3 2 | 2 1 | 50 | | 0.292988 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.024676 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.024676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.198867
Printed all double excitations greater than 0.021255
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1900 %
Double Excitation Contribution (+/-): 0.1911 % / 1.6189 %
||T1||/||T2|| : 7.3653
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 | | -0.624830 |
| 2 3 | 2 1 | 81 | | -0.288195 |
| 3 2 | 1 1 | 49 | | 0.624830 |
| 3 2 | 2 1 | 50 | | 0.288195 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.041932 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.032029 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.032029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.198182
Printed all double excitations greater than 0.026907
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1815 %
Double Excitation Contribution (+/-): 0.2951 % / 1.5234 %
||T1||/||T2|| : 7.3478
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 | | -0.290558 |
| 2 3 | 2 1 | 81 | | 0.627940 |
| 3 2 | 1 1 | 49 | | -0.290568 |
| 3 2 | 2 1 | 50 | | 0.627962 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.028249 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.028249 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | 0.030845 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | 0.030844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.198173
Printed all double excitations greater than 0.026970
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 : -113.1595342139659266
Iter. 1: Coupled cluster CC3 energy : -113.1777069648491789
Iter. 2: Coupled cluster CC3 energy : -113.1767905375562862
Iter. 3: Coupled cluster CC3 energy : -113.1772716164805104
Iter. 4: Coupled cluster CC3 energy : -113.1774179917646705
Iter. 5: Coupled cluster CC3 energy : -113.1774029946326010
Iter. 6: Coupled cluster CC3 energy : -113.1774062917177730
Iter. 7: Coupled cluster CC3 energy : -113.1774068651232881
Iter. 8: Coupled cluster CC3 energy : -113.1774068611502031
CC3 energy converged to within 0.10D-07 is -113.177406861150
Final 2-norm of the CC vector function: 3.71619134D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.7850474461
Total RSTAR energy: -113.1595342140
Total CC3 energy: -113.1774068612
+--------------------------------------------+
! 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= 0.504274
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4299606994 11.6998257863
2 0.4621413707 12.5755063976
3 0.4977190641 13.5436246819
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.747446161760166
@@ 1 2 -112.715265490444011
@@ 1 3 -112.679687797049183
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0029 %
Double Excitation Contribution : 6.9971 %
||T1||/||T2|| : 3.6458
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 | | -0.611531 |
| 2 2 | 2 1 | 167 | | -0.278298 |
| 3 3 | 1 1 | 197 | | 0.611531 |
| 3 3 | 2 1 | 198 | | 0.278298 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | 0.070952 |
| 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | 0.067460 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.070952 |
| 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | -0.067460 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.056520 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.056520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.192876
Printed all double excitations greater than 0.052904
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1643 %
Double Excitation Contribution : 7.8357 %
||T1||/||T2|| : 3.4296
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 | | 0.929096 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.077567 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.058724 |
| 2 1 2 1 | 1 1 1 3 | 166 111 | 13806 | 0.067451 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.090734 |
| 3 1 3 1 | 1 1 1 3 | 197 111 | 19417 | 0.067451 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.090734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9478
Printed all single excitations greater than 0.192004
Printed all double excitations greater than 0.055985
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.5436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4789 %
Double Excitation Contribution : 6.5211 %
||T1||/||T2|| : 3.7861
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 | | 0.935963 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.065900 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | -0.086857 |
| 1 1 1 1 | 7 2 3 3 | 117 112 | 6898 | -0.064157 |
| 2 1 2 1 | 2 2 1 3 | 167 112 | 13973 | 0.063976 |
| 3 1 3 1 | 2 2 1 3 | 198 112 | 19615 | 0.063976 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | 0.054141 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.054141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9519
Printed all single excitations greater than 0.193369
Printed all double excitations greater than 0.051073
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= 0.497719
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.429976 11.700253
2 0.462165 12.576155
3 0.497736 13.544083
Converged root to diff. -0.000017 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.679670948527885
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0055 %
Double Excitation Contribution : 6.9945 %
||T1||/||T2|| : 3.6465
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 | | -0.611539 |
| 2 2 | 2 1 | 167 | | -0.278308 |
| 3 3 | 1 1 | 197 | | 0.611539 |
| 3 3 | 2 1 | 198 | | 0.278308 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | 0.070935 |
| 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | 0.067446 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.070935 |
| 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | -0.067446 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.056511 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.056511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.192879
Printed all double excitations greater than 0.052894
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1642 %
Double Excitation Contribution : 7.8358 %
||T1||/||T2|| : 3.4296
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 | | 0.929097 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.077567 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.058729 |
| 2 1 2 1 | 1 1 1 3 | 166 111 | 13806 | 0.067450 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.090734 |
| 3 1 3 1 | 1 1 1 3 | 197 111 | 19417 | 0.067450 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.090734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9478
Printed all single excitations greater than 0.192004
Printed all double excitations greater than 0.055985
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.5441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4789 %
Double Excitation Contribution : 6.5211 %
||T1||/||T2|| : 3.7861
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 | | 0.935965 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.065899 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | -0.086857 |
| 1 1 1 1 | 7 2 3 3 | 117 112 | 6898 | -0.064157 |
| 2 1 2 1 | 2 2 1 3 | 167 112 | 13973 | 0.063977 |
| 3 1 3 1 | 2 2 1 3 | 198 112 | 19615 | 0.063977 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | 0.054141 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.054141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9519
Printed all single excitations greater than 0.193369
Printed all double excitations greater than 0.051073
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= 0.462165
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.430057 11.702455
2 0.462340 12.580908
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= 0.462340
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.430057 11.702448
2 0.462339 12.580891
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.715067593281347
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0274 %
Double Excitation Contribution : 6.9726 %
||T1||/||T2|| : 3.6526
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 | | -0.611597 |
| 2 2 | 2 1 | 167 | | -0.278390 |
| 3 3 | 1 1 | 197 | | 0.611597 |
| 3 3 | 2 1 | 198 | | 0.278390 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | 0.070782 |
| 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | 0.067313 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.070782 |
| 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | -0.067313 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.056376 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.056376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.192901
Printed all double excitations greater than 0.052812
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5809 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1928 %
Double Excitation Contribution : 7.8072 %
||T1||/||T2|| : 3.4364
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 | | 0.929179 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.077328 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.058641 |
| 2 1 2 1 | 1 1 1 3 | 166 111 | 13806 | 0.067321 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.090522 |
| 3 1 3 1 | 1 1 1 3 | 197 111 | 19417 | 0.067321 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.090522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9478
Printed all single excitations greater than 0.192034
Printed all double excitations greater than 0.055883
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.430057
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.430130 11.704441
Converged root to diff. -0.000073 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.747276544137605
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0463 %
Double Excitation Contribution : 6.9537 %
||T1||/||T2|| : 3.6580
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 | | -0.611651 |
| 2 2 | 2 1 | 167 | | -0.278453 |
| 3 3 | 1 1 | 197 | | 0.611651 |
| 3 3 | 2 1 | 198 | | 0.278453 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | 0.070655 |
| 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | 0.067209 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.070655 |
| 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | -0.067209 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.056244 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.056244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.192921
Printed all double excitations greater than 0.052740
--------------------------
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= 0.442635
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3670388774 9.9876359126
2 0.3989561936 10.8561502673
3 0.4351728123 11.8416545942
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.810367983763001
@@ 1 2 -112.778450667537598
@@ 1 3 -112.742234048813771
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8114 %
Double Excitation Contribution (+/-): 0.5089 % / 0.6797 %
||T1||/||T2|| : 9.1178
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 | | 0.611443 |
| 2 2 | 2 1 | 167 | | 0.294400 |
| 3 3 | 1 1 | 197 | | 0.611443 |
| 3 3 | 2 1 | 198 | | 0.294400 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.039688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.198808
Printed all double excitations greater than 0.021804
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6018 %
Double Excitation Contribution (+/-): 0.1991 % / 1.1991 %
||T1||/||T2|| : 8.3976
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 | | -0.620651 |
| 2 2 | 2 1 | 167 | | -0.289208 |
| 3 3 | 1 1 | 197 | | 0.620651 |
| 3 3 | 2 1 | 198 | | 0.289208 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | 0.051355 |
| 3 2 3 2 | 2 1 1 1 | 198 166 | (-) 19669 | 0.024134 |
| 3 2 3 2 | 1 2 1 1 | 197 167 | (-) 19473 | 0.024134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.198597
Printed all double excitations greater than 0.023649
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.8417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2699 %
Double Excitation Contribution (+/-): 0.3324 % / 1.3977 %
||T1||/||T2|| : 7.5366
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 | | 0.913676 |
| 1 1 | 2 3 | 112 | | 0.324190 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 166 111 | (-) 13806 | 0.029133 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.039282 |
| 3 1 3 1 | 1 1 1 3 | 197 111 | (-) 19417 | 0.029133 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.039282 |
| 1 2 2 1 | 1 1 1 3 | 94 63 | (-) 30312 | -0.026384 |
| 1 3 3 1 | 1 1 1 3 | 110 63 | (-) 45466 | -0.026384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.198262
Printed all double excitations greater than 0.026307
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= 0.435173
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.367030 9.987406
2 0.398950 10.855994
3 0.435191 11.842152
Converged root to diff. -0.000018 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.742215759469204
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9874 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8114 %
Double Excitation Contribution (+/-): 0.5089 % / 0.6797 %
||T1||/||T2|| : 9.1178
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 | | 0.611444 |
| 2 2 | 2 1 | 167 | | 0.294400 |
| 3 3 | 1 1 | 197 | | 0.611444 |
| 3 3 | 2 1 | 198 | | 0.294400 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.039688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.198808
Printed all double excitations greater than 0.021804
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6018 %
Double Excitation Contribution (+/-): 0.1991 % / 1.1991 %
||T1||/||T2|| : 8.3976
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 | | -0.620651 |
| 2 2 | 2 1 | 167 | | -0.289208 |
| 3 3 | 1 1 | 197 | | 0.620651 |
| 3 3 | 2 1 | 198 | | 0.289208 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | 0.051355 |
| 3 2 3 2 | 2 1 1 1 | 198 166 | (-) 19669 | 0.024134 |
| 3 2 3 2 | 1 2 1 1 | 197 167 | (-) 19473 | 0.024134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.198597
Printed all double excitations greater than 0.023649
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.8422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2699 %
Double Excitation Contribution (+/-): 0.3324 % / 1.3977 %
||T1||/||T2|| : 7.5366
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 | | 0.913677 |
| 1 1 | 2 3 | 112 | | 0.324192 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 166 111 | (-) 13806 | 0.029133 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.039282 |
| 3 1 3 1 | 1 1 1 3 | 197 111 | (-) 19417 | 0.029133 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.039282 |
| 1 2 2 1 | 1 1 1 3 | 94 63 | (-) 30312 | -0.026384 |
| 1 3 3 1 | 1 1 1 3 | 110 63 | (-) 45466 | -0.026384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.198262
Printed all double excitations greater than 0.026307
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= 0.398950
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.367051 9.987958
2 0.398993 10.857149
Converged root to diff. -0.000042 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.778413978203290
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8153 %
Double Excitation Contribution (+/-): 0.5063 % / 0.6784 %
||T1||/||T2|| : 9.1328
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 | | 0.611445 |
| 2 2 | 2 1 | 167 | | 0.294442 |
| 3 3 | 1 1 | 197 | | 0.611445 |
| 3 3 | 2 1 | 198 | | 0.294442 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.039527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.198812
Printed all double excitations greater than 0.021769
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6065 %
Double Excitation Contribution (+/-): 0.1987 % / 1.1947 %
||T1||/||T2|| : 8.4121
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 | | -0.620663 |
| 2 2 | 2 1 | 167 | | -0.289238 |
| 3 3 | 1 1 | 197 | | 0.620663 |
| 3 3 | 2 1 | 198 | | 0.289238 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | 0.051179 |
| 3 2 3 2 | 2 1 1 1 | 198 166 | (-) 19669 | 0.024057 |
| 3 2 3 2 | 1 2 1 1 | 197 167 | (-) 19473 | 0.024057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.198602
Printed all double excitations greater than 0.023609
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.367051
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.367064 9.988312
Converged root to diff. -0.000013 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.810343152416579
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8176 %
Double Excitation Contribution (+/-): 0.5048 % / 0.6776 %
||T1||/||T2|| : 9.1419
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 | | 0.611451 |
| 2 2 | 2 1 | 167 | | 0.294464 |
| 3 3 | 1 1 | 197 | | 0.611451 |
| 3 3 | 2 1 | 198 | | 0.294464 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.039442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.198814
Printed all double excitations greater than 0.021748
*******************************************************************************
--------------------------
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= 0.548343
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3393459578 9.2340732364
2 0.5183137691 14.1040351124
3 0.5417630567 14.7421226871
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.838060903399892
@@ 2 2 -112.659093092048124
@@ 2 3 -112.635643804432846
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1684 %
Double Excitation Contribution : 6.8316 %
||T1||/||T2|| : 3.6929
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 | | 0.891834 |
| 2 1 | 2 3 | 64 | | 0.300668 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.054151 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | 0.056719 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.054451 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.092686 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.059602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9524
Printed all single excitations greater than 0.193048
Printed all double excitations greater than 0.052275
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4036 %
Double Excitation Contribution : 9.5964 %
||T1||/||T2|| : 3.0693
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 | | -0.410551 |
| 2 1 | 1 3 | 63 | | -0.309783 |
| 2 1 | 2 3 | 64 | | 0.762613 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.073099 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.094524 |
| 2 1 1 1 | 4 33 1 2 | 4 88 | 14272 | -0.067306 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.115385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9371
Printed all single excitations greater than 0.190162
Printed all double excitations greater than 0.061956
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.0325 %
Double Excitation Contribution : 11.9675 %
||T1||/||T2|| : 2.7122
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 | | 0.728777 |
| 2 1 | 2 2 | 33 | | 0.272019 |
| 2 1 | 2 3 | 64 | | 0.480920 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.084178 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.072282 |
| 2 1 1 1 | 4 34 2 2 | 35 89 | 14467 | 0.081612 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.125662 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | -0.109541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9398
Printed all single excitations greater than 0.187651
Printed all double excitations greater than 0.069188
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= 0.541763
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.339368 9.234682
2 0.518342 14.104792
3 0.541784 14.742691
Converged root to diff. -0.000021 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.635622905800318
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1690 %
Double Excitation Contribution : 6.8310 %
||T1||/||T2|| : 3.6931
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 | | 0.891820 |
| 2 1 | 2 3 | 64 | | 0.300696 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.054145 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | 0.056718 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.054452 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.092684 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.059591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9524
Printed all single excitations greater than 0.193048
Printed all double excitations greater than 0.052272
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4091 %
Double Excitation Contribution : 9.5909 %
||T1||/||T2|| : 3.0703
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 | | -0.410629 |
| 2 1 | 1 3 | 63 | | -0.309843 |
| 2 1 | 2 3 | 64 | | 0.762571 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.073068 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.094502 |
| 2 1 1 1 | 4 33 1 2 | 4 88 | 14272 | -0.067286 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.115355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9371
Printed all single excitations greater than 0.190167
Printed all double excitations greater than 0.061938
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.0447 %
Double Excitation Contribution : 11.9553 %
||T1||/||T2|| : 2.7138
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 | | 0.728796 |
| 2 1 | 2 2 | 33 | | 0.271999 |
| 2 1 | 2 3 | 64 | | 0.481033 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.084080 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.072234 |
| 2 1 1 1 | 4 34 2 2 | 35 89 | 14467 | 0.081581 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.125591 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | -0.109437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9398
Printed all single excitations greater than 0.187664
Printed all double excitations greater than 0.069153
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= 0.518342
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.339456 9.237068
2 0.518436 14.107365
Converged root to diff. -0.000095 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.658970739123603
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1819 %
Double Excitation Contribution : 6.8181 %
||T1||/||T2|| : 3.6969
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 | | 0.891826 |
| 2 1 | 2 3 | 64 | | 0.300809 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.054034 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | 0.056671 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.054389 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.092574 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.059509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9524
Printed all single excitations greater than 0.193062
Printed all double excitations greater than 0.052223
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4370 %
Double Excitation Contribution : 9.5630 %
||T1||/||T2|| : 3.0752
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 | | -0.410802 |
| 2 1 | 1 3 | 63 | | -0.310106 |
| 2 1 | 2 3 | 64 | | 0.762518 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.072903 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.094378 |
| 2 1 1 1 | 4 33 1 2 | 4 88 | 14272 | -0.067156 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.115136 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9372
Printed all single excitations greater than 0.190197
Printed all double excitations greater than 0.061848
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.339456
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.340064 9.253620
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.340064
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.340063 9.253574
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.837344269868126
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2631 %
Double Excitation Contribution : 6.7369 %
||T1||/||T2|| : 3.7207
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 | | 0.891844 |
| 2 1 | 2 3 | 64 | | 0.301513 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.053448 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | 0.056430 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.053998 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.091835 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.058985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9525
Printed all single excitations greater than 0.193146
Printed all double excitations greater than 0.051911
*******************************************************************************
--------------------------
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= 0.515636
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2548283734 6.9342327758
2 0.4887663355 13.3000085455
3 0.5087378307 13.8434605743
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.922578487762735
@@ 2 2 -112.688640525600732
@@ 2 3 -112.668669030415714
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9342 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8402 %
Double Excitation Contribution (+/-): 0.1930 % / 0.9668 %
||T1||/||T2|| : 9.2316
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 | | 0.880436 |
| 2 1 | 2 3 | 64 | | 0.426844 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.023836 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.032155 |
| 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | -0.023285 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.023736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.198837
Printed all double excitations greater than 0.021539
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2133 %
Double Excitation Contribution (+/-): 0.5507 % / 2.2359 %
||T1||/||T2|| : 5.9063
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 | | -0.866430 |
| 2 1 | 2 2 | 33 | | -0.407495 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.035179 |
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.049921 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.039570 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | -0.042240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.197194
Printed all double excitations greater than 0.033387
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9912 %
Double Excitation Contribution (+/-): 0.2923 % / 1.7165 %
||T1||/||T2|| : 6.9843
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 | | -0.424041 |
| 2 1 | 2 3 | 64 | | 0.872167 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.031538 |
| 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | 0.057040 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.033617 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | 0.030846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.197981
Printed all double excitations greater than 0.028346
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= 0.508738
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.254846 6.934703
2 0.488772 13.300160
3 0.508752 13.843844
Converged root to diff. -0.000014 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.668654952802896
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8402 %
Double Excitation Contribution (+/-): 0.1930 % / 0.9668 %
||T1||/||T2|| : 9.2317
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 | | 0.880430 |
| 2 1 | 2 3 | 64 | | 0.426856 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.023835 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.032156 |
| 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | -0.023285 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.023736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.198837
Printed all double excitations greater than 0.021538
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2159 %
Double Excitation Contribution (+/-): 0.5501 % / 2.2340 %
||T1||/||T2|| : 5.9091
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 | | -0.866447 |
| 2 1 | 2 2 | 33 | | -0.407507 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.035146 |
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.049882 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.039553 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | -0.042209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.197196
Printed all double excitations greater than 0.033371
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9913 %
Double Excitation Contribution (+/-): 0.2923 % / 1.7165 %
||T1||/||T2|| : 6.9844
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 | | -0.424051 |
| 2 1 | 2 3 | 64 | | 0.872169 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.031537 |
| 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | 0.057039 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.033618 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | 0.030846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.197981
Printed all double excitations greater than 0.028346
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= 0.488772
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.254917 6.936641
2 0.488786 13.300541
Converged root to diff. -0.000014 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.688620948912032
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8416 %
Double Excitation Contribution (+/-): 0.1928 % / 0.9656 %
||T1||/||T2|| : 9.2372
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 | | 0.880431 |
| 2 1 | 2 3 | 64 | | 0.426868 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.023806 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.032128 |
| 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | -0.023260 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.023718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.198838
Printed all double excitations greater than 0.021526
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2261 %
Double Excitation Contribution (+/-): 0.5478 % / 2.2261 %
||T1||/||T2|| : 5.9203
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 | | -0.866503 |
| 2 1 | 2 2 | 33 | | -0.407532 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.035013 |
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.049728 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.039450 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | -0.042085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.197207
Printed all double excitations greater than 0.033310
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.254917
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.255627 6.955957
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.255627
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.255625 6.955919
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.921781544044649
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8570 %
Double Excitation Contribution (+/-): 0.1907 % / 0.9522 %
||T1||/||T2|| : 9.3000
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 | | 0.880215 |
| 2 1 | 2 3 | 64 | | 0.427418 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.023545 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.031780 |
| 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | -0.022971 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.023374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.198854
Printed all double excitations greater than 0.021382
*******************************************************************************
--------------------------
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= 0.548343
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3393459578 9.2340732364
2 0.5183137691 14.1040351124
3 0.5417630567 14.7421226871
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.838060903399906
@@ 3 2 -112.659093092048124
@@ 3 3 -112.635643804432860
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1684 %
Double Excitation Contribution : 6.8316 %
||T1||/||T2|| : 3.6929
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 | | 0.891834 |
| 3 1 | 2 3 | 64 | | 0.300668 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.059602 |
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.054151 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | 0.056719 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.092686 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.054451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9524
Printed all single excitations greater than 0.193048
Printed all double excitations greater than 0.052275
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4036 %
Double Excitation Contribution : 9.5964 %
||T1||/||T2|| : 3.0693
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 | | -0.410551 |
| 3 1 | 1 3 | 63 | | -0.309783 |
| 3 1 | 2 3 | 64 | | 0.762613 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.073099 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.094524 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.115385 |
| 1 1 3 1 | 28 32 1 2 | 137 87 | 14241 | -0.067306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9371
Printed all single excitations greater than 0.190162
Printed all double excitations greater than 0.061956
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.0325 %
Double Excitation Contribution : 11.9675 %
||T1||/||T2|| : 2.7122
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 | | 0.728777 |
| 3 1 | 2 2 | 33 | | 0.272019 |
| 3 1 | 2 3 | 64 | | 0.480920 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.109541 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.125662 |
| 3 1 1 1 | 4 34 3 2 | 66 89 | 14498 | 0.081612 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | -0.084178 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.072282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9398
Printed all single excitations greater than 0.187651
Printed all double excitations greater than 0.069188
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= 0.541763
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.339368 9.234682
2 0.518342 14.104792
3 0.541784 14.742691
Converged root to diff. -0.000021 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.635622905800318
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1690 %
Double Excitation Contribution : 6.8310 %
||T1||/||T2|| : 3.6931
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 | | 0.891820 |
| 3 1 | 2 3 | 64 | | 0.300696 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.059591 |
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.054145 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | 0.056718 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.092684 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.054452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9524
Printed all single excitations greater than 0.193048
Printed all double excitations greater than 0.052272
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4091 %
Double Excitation Contribution : 9.5909 %
||T1||/||T2|| : 3.0703
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 | | -0.410629 |
| 3 1 | 1 3 | 63 | | -0.309843 |
| 3 1 | 2 3 | 64 | | 0.762571 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.073068 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.094502 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.115355 |
| 1 1 3 1 | 28 32 1 2 | 137 87 | 14241 | -0.067286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9371
Printed all single excitations greater than 0.190167
Printed all double excitations greater than 0.061938
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.0447 %
Double Excitation Contribution : 11.9553 %
||T1||/||T2|| : 2.7138
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 | | 0.728796 |
| 3 1 | 2 2 | 33 | | 0.271999 |
| 3 1 | 2 3 | 64 | | 0.481033 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.109437 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.125591 |
| 3 1 1 1 | 4 34 3 2 | 66 89 | 14498 | 0.081581 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | -0.084080 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.072234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9398
Printed all single excitations greater than 0.187664
Printed all double excitations greater than 0.069153
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= 0.518342
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.339456 9.237068
2 0.518436 14.107365
Converged root to diff. -0.000095 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.658970739123617
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1819 %
Double Excitation Contribution : 6.8181 %
||T1||/||T2|| : 3.6969
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 | | 0.891826 |
| 3 1 | 2 3 | 64 | | 0.300809 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.059509 |
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.054034 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | 0.056671 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.092574 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.054389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9524
Printed all single excitations greater than 0.193062
Printed all double excitations greater than 0.052223
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4370 %
Double Excitation Contribution : 9.5630 %
||T1||/||T2|| : 3.0752
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 | | -0.410802 |
| 3 1 | 1 3 | 63 | | -0.310106 |
| 3 1 | 2 3 | 64 | | 0.762518 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.072903 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.094378 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.115136 |
| 1 1 3 1 | 28 32 1 2 | 137 87 | 14241 | -0.067156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9372
Printed all single excitations greater than 0.190197
Printed all double excitations greater than 0.061848
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.339456
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.340064 9.253620
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.340064
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.340063 9.253574
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.837344269868140
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2631 %
Double Excitation Contribution : 6.7369 %
||T1||/||T2|| : 3.7207
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 | | 0.891844 |
| 3 1 | 2 3 | 64 | | 0.301513 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.058985 |
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.053448 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | 0.056430 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.091835 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.053998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9525
Printed all single excitations greater than 0.193146
Printed all double excitations greater than 0.051911
*******************************************************************************
--------------------------
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= 0.515636
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2548283734 6.9342327758
2 0.4887663355 13.3000085455
3 0.5087378307 13.8434605743
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.922578487762749
@@ 3 2 -112.688640525600732
@@ 3 3 -112.668669030415714
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9342 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8402 %
Double Excitation Contribution (+/-): 0.1930 % / 0.9668 %
||T1||/||T2|| : 9.2316
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 | | 0.880436 |
| 3 1 | 2 3 | 64 | | 0.426844 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.023836 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.032155 |
| 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | -0.023285 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.023736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.198837
Printed all double excitations greater than 0.021539
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2133 %
Double Excitation Contribution (+/-): 0.5507 % / 2.2359 %
||T1||/||T2|| : 5.9063
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 | | -0.866430 |
| 3 1 | 2 2 | 33 | | -0.407495 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.042240 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.049921 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | 0.039570 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.035179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.197194
Printed all double excitations greater than 0.033387
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9912 %
Double Excitation Contribution (+/-): 0.2923 % / 1.7165 %
||T1||/||T2|| : 6.9843
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 | | -0.424041 |
| 3 1 | 2 3 | 64 | | 0.872167 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.057040 |
| 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | 0.031538 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.033617 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | 0.030846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.197981
Printed all double excitations greater than 0.028346
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= 0.508738
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.254846 6.934703
2 0.488772 13.300160
3 0.508752 13.843844
Converged root to diff. -0.000014 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.668654952802882
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8402 %
Double Excitation Contribution (+/-): 0.1930 % / 0.9668 %
||T1||/||T2|| : 9.2317
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 | | 0.880430 |
| 3 1 | 2 3 | 64 | | 0.426856 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.023835 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.032156 |
| 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | -0.023285 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.023736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.198837
Printed all double excitations greater than 0.021538
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2159 %
Double Excitation Contribution (+/-): 0.5501 % / 2.2340 %
||T1||/||T2|| : 5.9091
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 | | -0.866447 |
| 3 1 | 2 2 | 33 | | -0.407507 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.042209 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.049882 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | 0.039553 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.035146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.197196
Printed all double excitations greater than 0.033371
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9913 %
Double Excitation Contribution (+/-): 0.2923 % / 1.7165 %
||T1||/||T2|| : 6.9844
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 | | -0.424051 |
| 3 1 | 2 3 | 64 | | 0.872169 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.057039 |
| 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | 0.031537 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.033618 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | 0.030846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.197981
Printed all double excitations greater than 0.028346
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= 0.488772
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.254917 6.936641
2 0.488786 13.300541
Converged root to diff. -0.000014 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.688620948912046
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8416 %
Double Excitation Contribution (+/-): 0.1928 % / 0.9656 %
||T1||/||T2|| : 9.2372
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 | | 0.880431 |
| 3 1 | 2 3 | 64 | | 0.426868 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.023806 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.032128 |
| 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | -0.023260 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.023718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.198838
Printed all double excitations greater than 0.021526
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2261 %
Double Excitation Contribution (+/-): 0.5478 % / 2.2261 %
||T1||/||T2|| : 5.9203
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 | | -0.866503 |
| 3 1 | 2 2 | 33 | | -0.407532 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.042085 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.049728 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | 0.039450 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.035013 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.197207
Printed all double excitations greater than 0.033310
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.254917
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.255627 6.955957
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.255627
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.255625 6.955919
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.921781544044649
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8570 %
Double Excitation Contribution (+/-): 0.1907 % / 0.9522 %
||T1||/||T2|| : 9.3000
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 | | 0.880215 |
| 3 1 | 2 3 | 64 | | 0.427418 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.023545 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.031780 |
| 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | -0.022971 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.023374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.198854
Printed all double excitations greater than 0.021382
*******************************************************************************
--------------------------
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= 0.661772
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4253060084 11.5731652027
2 0.4295741093 11.6893061353
3 0.6591474156 17.9363135769
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.752100852701417
@@ 4 2 -112.747832751833812
@@ 4 3 -112.518259445549049
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1657 %
Double Excitation Contribution : 5.8343 %
||T1||/||T2|| : 4.0175
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 | | 0.612806 |
| 2 3 | 2 1 | 81 | | 0.280612 |
| 3 2 | 1 1 | 49 | | -0.612806 |
| 3 2 | 2 1 | 50 | | -0.280612 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.062726 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.062726 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.062726 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.062726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.194078
Printed all double excitations greater than 0.048308
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6893 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2423 %
Double Excitation Contribution : 8.7577 %
||T1||/||T2|| : 3.2278
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 | | 0.605755 |
| 2 3 | 2 1 | 81 | | 0.275473 |
| 3 2 | 1 1 | 49 | | 0.605755 |
| 3 2 | 2 1 | 50 | | 0.275473 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.104473 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.076260 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.065774 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.065774 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.076260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.191042
Printed all double excitations greater than 0.059187
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9470 %
Double Excitation Contribution : 9.0530 %
||T1||/||T2|| : 3.1696
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 | | -0.288122 |
| 2 3 | 2 1 | 81 | | 0.598128 |
| 3 2 | 1 1 | 49 | | -0.288124 |
| 3 2 | 2 1 | 50 | | 0.598133 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.061163 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.061163 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | 0.073906 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | -0.074246 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | -0.060797 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | -0.060797 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | -0.074245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.190732
Printed all double excitations greater than 0.060176
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= 0.659147
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.425310 11.573273
2 0.429580 11.689472
3 0.659151 17.936411
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.518255866678956
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1657 %
Double Excitation Contribution : 5.8343 %
||T1||/||T2|| : 4.0175
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 | | 0.612806 |
| 2 3 | 2 1 | 81 | | 0.280612 |
| 3 2 | 1 1 | 49 | | -0.612806 |
| 3 2 | 2 1 | 50 | | -0.280612 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.062726 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.062726 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.062726 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.062726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.194078
Printed all double excitations greater than 0.048308
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2423 %
Double Excitation Contribution : 8.7577 %
||T1||/||T2|| : 3.2278
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 | | 0.605755 |
| 2 3 | 2 1 | 81 | | 0.275472 |
| 3 2 | 1 1 | 49 | | 0.605755 |
| 3 2 | 2 1 | 50 | | 0.275472 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.104473 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.076260 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.065774 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.065774 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.076260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.191042
Printed all double excitations greater than 0.059187
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9495 %
Double Excitation Contribution : 9.0505 %
||T1||/||T2|| : 3.1700
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 | | -0.288118 |
| 2 3 | 2 1 | 81 | | 0.598140 |
| 3 2 | 1 1 | 49 | | -0.288120 |
| 3 2 | 2 1 | 50 | | 0.598144 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.061154 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.061155 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | 0.073901 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | -0.074229 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | -0.060784 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | -0.060784 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | -0.074228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.190735
Printed all double excitations greater than 0.060168
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= 0.429580
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.425689 11.583583
2 0.430132 11.704480
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= 0.430132
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.425688 11.583563
2 0.430131 11.704450
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -112.747276235003667
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2856 %
Double Excitation Contribution : 5.7144 %
||T1||/||T2|| : 4.0620
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 | | 0.613183 |
| 2 3 | 2 1 | 81 | | 0.280927 |
| 3 2 | 1 1 | 49 | | -0.613183 |
| 3 2 | 2 1 | 50 | | -0.280927 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.061607 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.061607 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.061607 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.061607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.194202
Printed all double excitations greater than 0.047810
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4404 %
Double Excitation Contribution : 8.5596 %
||T1||/||T2|| : 3.2685
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 | | 0.606348 |
| 2 3 | 2 1 | 81 | | 0.276043 |
| 3 2 | 1 1 | 49 | | 0.606348 |
| 3 2 | 2 1 | 50 | | 0.276043 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.101966 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.075174 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.064926 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.064926 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.075174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.191249
Printed all double excitations greater than 0.058514
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.425688
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.425694 11.583725
Converged root to diff. -0.000006 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.751712775857555
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2856 %
Double Excitation Contribution : 5.7144 %
||T1||/||T2|| : 4.0620
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 | | 0.613183 |
| 2 3 | 2 1 | 81 | | 0.280927 |
| 3 2 | 1 1 | 49 | | -0.613183 |
| 3 2 | 2 1 | 50 | | -0.280927 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.061607 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.061607 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.061607 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.061607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.194202
Printed all double excitations greater than 0.047810
*******************************************************************************
--------------------------
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= 0.658625
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3987703187 10.8510923546
2 0.4182712183 11.3817388239
3 0.6566430797 17.8681671307
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.778636542417487
@@ 4 2 -112.759135642893582
@@ 4 3 -112.520763781444131
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5752 %
Double Excitation Contribution (+/-): 0.2013 % / 1.2235 %
||T1||/||T2|| : 8.3178
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 | | 0.620638 |
| 2 3 | 2 1 | 81 | | 0.288918 |
| 3 2 | 1 1 | 49 | | 0.620638 |
| 3 2 | 2 1 | 50 | | 0.288918 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.030179 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.030179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.198570
Printed all double excitations greater than 0.023873
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6183 %
Double Excitation Contribution (+/-): 0.2334 % / 2.1484 %
||T1||/||T2|| : 6.4021
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 | | -0.624388 |
| 2 3 | 2 1 | 81 | | -0.283486 |
| 3 2 | 1 1 | 49 | | 0.624388 |
| 3 2 | 2 1 | 50 | | 0.283486 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.055183 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.037576 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.037576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.197604
Printed all double excitations greater than 0.030866
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4077 %
Double Excitation Contribution (+/-): 0.4083 % / 2.1841 %
||T1||/||T2|| : 6.1299
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 | | -0.290257 |
| 2 3 | 2 1 | 81 | | 0.624911 |
| 3 2 | 1 1 | 49 | | -0.290266 |
| 3 2 | 2 1 | 50 | | 0.624927 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.034270 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.034273 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | 0.037317 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | 0.034470 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | 0.034469 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | 0.037316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.197391
Printed all double excitations greater than 0.032201
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= 0.656643
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.398768 10.851038
2 0.418270 11.381718
3 0.656637 17.867995
Converged root to diff. 0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.520770094491866
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5752 %
Double Excitation Contribution (+/-): 0.2013 % / 1.2235 %
||T1||/||T2|| : 8.3178
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 | | 0.620637 |
| 2 3 | 2 1 | 81 | | 0.288921 |
| 3 2 | 1 1 | 49 | | 0.620637 |
| 3 2 | 2 1 | 50 | | 0.288921 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.030179 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.030179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.198570
Printed all double excitations greater than 0.023873
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6183 %
Double Excitation Contribution (+/-): 0.2334 % / 2.1484 %
||T1||/||T2|| : 6.4021
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 | | -0.624388 |
| 2 3 | 2 1 | 81 | | -0.283486 |
| 3 2 | 1 1 | 49 | | 0.624388 |
| 3 2 | 2 1 | 50 | | 0.283486 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.055183 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.037576 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.037576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.197604
Printed all double excitations greater than 0.030866
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4077 %
Double Excitation Contribution (+/-): 0.4083 % / 2.1841 %
||T1||/||T2|| : 6.1299
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 | | -0.290258 |
| 2 3 | 2 1 | 81 | | 0.624911 |
| 3 2 | 1 1 | 49 | | -0.290266 |
| 3 2 | 2 1 | 50 | | 0.624927 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.034270 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.034273 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | 0.037317 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | 0.034470 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | 0.034469 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | 0.037316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.197391
Printed all double excitations greater than 0.032201
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= 0.418270
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.398976 10.856685
2 0.418826 11.396831
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= 0.418826
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.398976 10.856697
2 0.418826 11.396836
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -112.758580836162281
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6045 %
Double Excitation Contribution (+/-): 0.1989 % / 1.1966 %
||T1||/||T2|| : 8.4059
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 | | 0.620668 |
| 2 3 | 2 1 | 81 | | 0.289205 |
| 3 2 | 1 1 | 49 | | 0.620668 |
| 3 2 | 2 1 | 50 | | 0.289205 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.029591 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.029591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.198600
Printed all double excitations greater than 0.023626
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6810 %
Double Excitation Contribution (+/-): 0.2300 % / 2.0890 %
||T1||/||T2|| : 6.4902
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 | | -0.624502 |
| 2 3 | 2 1 | 81 | | -0.283899 |
| 3 2 | 1 1 | 49 | | 0.624502 |
| 3 2 | 2 1 | 50 | | 0.283899 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.053668 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.036937 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.036937 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.197667
Printed all double excitations greater than 0.030456
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.398976
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.398994 10.857192
Converged root to diff. -0.000018 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.778412370789098
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6062 %
Double Excitation Contribution (+/-): 0.1987 % / 1.1950 %
||T1||/||T2|| : 8.4112
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 | | 0.620673 |
| 2 3 | 2 1 | 81 | | 0.289219 |
| 3 2 | 1 1 | 49 | | 0.620673 |
| 3 2 | 2 1 | 50 | | 0.289219 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.029560 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.029560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.198601
Printed all double excitations greater than 0.023611
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -112.7850474461
Total MP2 energy: -113.1575748292
Total CC2 energy: -113.1633984888
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4469344 | 12.16170 | 98090.758 | 96.65 |
| ^1A1 | 2 | 0.4701874 | 12.79445 | 103194.200 | 95.71 |
| ^1A1 | 3 | 0.5058014 | 13.76356 | 111010.566 | 96.60 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3762109 | 10.23722 | 82568.742 | 99.17 |
| ^3A1 | 2 | 0.4078860 | 11.09914 | 89520.637 | 99.06 |
| ^3A1 | 3 | 0.4419166 | 12.02516 | 96989.489 | 98.97 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3460746 | 9.41717 | 75954.601 | 96.24 |
| ^1B1 | 2 | 0.5270605 | 14.34205 | 115676.413 | 95.50 |
| ^1B1 | 3 | 0.5465533 | 14.87247 | 119954.592 | 94.38 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2592057 | 7.05335 | 56889.075 | 99.33 |
| ^3B1 | 2 | 0.4887148 | 13.29861 | 107260.495 | 98.23 |
| ^3B1 | 3 | 0.5172325 | 14.07461 | 113519.419 | 98.88 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3460746 | 9.41717 | 75954.601 | 96.24 |
| ^1B2 | 2 | 0.5270605 | 14.34205 | 115676.413 | 95.50 |
| ^1B2 | 3 | 0.5465533 | 14.87247 | 119954.592 | 94.38 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2592057 | 7.05335 | 56889.075 | 99.33 |
| ^3B2 | 2 | 0.4887148 | 13.29861 | 107260.495 | 98.23 |
| ^3B2 | 3 | 0.5172325 | 14.07461 | 113519.419 | 98.88 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4358121 | 11.85905 | 95649.697 | 96.55 |
| ^1A2 | 2 | 0.4469345 | 12.16171 | 98090.783 | 95.99 |
| ^1A2 | 3 | 0.6651982 | 18.10096 | 145994.125 | 95.05 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4078880 | 11.09920 | 89521.070 | 99.06 |
| ^3A2 | 2 | 0.4350913 | 11.83944 | 95491.505 | 98.82 |
| ^3A2 | 3 | 0.6622201 | 18.01993 | 145340.507 | 98.42 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.7164641082
2 ^1A1 -112.6932111124
3 ^1A1 -112.6575971300
1 ^3A1 -112.7871876166
2 ^3A1 -112.7555124488
3 ^3A1 -112.7214818571
1 ^1B1 -112.8173238586
2 ^1B1 -112.6363379634
3 ^1B1 -112.6168451492
1 ^3B1 -112.9041927888
2 ^3B1 -112.6746837082
3 ^3B1 -112.6461659522
1 ^1B2 -112.8173238586
2 ^1B2 -112.6363379634
3 ^1B2 -112.6168451492
1 ^3B2 -112.9041927888
2 ^3B2 -112.6746837082
3 ^3B2 -112.6461659522
1 ^1A2 -112.7275863996
2 ^1A2 -112.7164639902
3 ^1A2 -112.4982003026
1 ^3A2 -112.7555104794
2 ^3A2 -112.7283071740
3 ^3A2 -112.5011784063
Total SCF energy: -112.7850474461
Total RSTAR energy: -113.1633984888
Total CCSD energy: -113.1595342140
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4317372 | 11.74817 | 94755.362 | 94.35 |
| ^1A1 | 2 | 0.4703254 | 12.79820 | 103224.483 | 93.81 |
| ^1A1 | 3 | 0.5042745 | 13.72201 | 110675.456 | 94.73 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3645842 | 9.92084 | 80016.979 | 99.03 |
| ^3A1 | 2 | 0.3978828 | 10.82694 | 87325.190 | 98.87 |
| ^3A1 | 3 | 0.4426354 | 12.04472 | 97147.229 | 98.64 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3435981 | 9.34978 | 75411.061 | 94.60 |
| ^1B1 | 2 | 0.5261259 | 14.31661 | 115471.288 | 93.23 |
| ^1B1 | 3 | 0.5483429 | 14.92117 | 120347.351 | 92.31 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2575143 | 7.00732 | 56517.859 | 99.08 |
| ^3B1 | 2 | 0.4909259 | 13.35877 | 107745.770 | 98.19 |
| ^3B1 | 3 | 0.5156359 | 14.03117 | 113168.995 | 98.43 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3435981 | 9.34978 | 75411.061 | 94.60 |
| ^1B2 | 2 | 0.5261259 | 14.31661 | 115471.288 | 93.23 |
| ^1B2 | 3 | 0.5483429 | 14.92117 | 120347.351 | 92.31 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2575143 | 7.00732 | 56517.859 | 99.08 |
| ^3B2 | 2 | 0.4909259 | 13.35877 | 107745.770 | 98.19 |
| ^3B2 | 3 | 0.5156359 | 14.03117 | 113168.995 | 98.43 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4266132 | 11.60874 | 93630.772 | 95.41 |
| ^1A2 | 2 | 0.4317375 | 11.74818 | 94755.437 | 93.14 |
| ^1A2 | 3 | 0.6617717 | 18.00772 | 145242.094 | 93.81 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3978813 | 10.82690 | 87324.848 | 98.87 |
| ^3A2 | 2 | 0.4203483 | 11.43826 | 92255.779 | 98.19 |
| ^3A2 | 3 | 0.6586249 | 17.92209 | 144551.448 | 98.18 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.7277970131
2 ^1A1 -112.6892088576
3 ^1A1 -112.6552597253
1 ^3A1 -112.7949500301
2 ^3A1 -112.7616513696
3 ^3A1 -112.7168988638
1 ^1B1 -112.8159361354
2 ^1B1 -112.6334083104
3 ^1B1 -112.6111913289
1 ^3B1 -112.9020198960
2 ^3B1 -112.6686083585
3 ^3B1 -112.6438983287
1 ^1B2 -112.8159361354
2 ^1B2 -112.6334083104
3 ^1B2 -112.6111913289
1 ^3B2 -112.9020198960
2 ^3B2 -112.6686083585
3 ^3B2 -112.6438983287
1 ^1A2 -112.7329210248
2 ^1A2 -112.7277966706
3 ^1A2 -112.4977625370
1 ^3A2 -112.7616529256
2 ^3A2 -112.7391859497
3 ^3A2 -112.5009093472
Total SCF energy: -112.7850474461
Total RSTAR energy: -113.1595342140
Total CC3 energy: -113.1774068612
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4301303 | 11.70444 | 94402.692 | 93.05 |
| ^1A1 | 2 | 0.4623393 | 12.58089 | 101471.739 | 92.19 |
| ^1A1 | 3 | 0.4977359 | 13.54408 | 109240.405 | 93.48 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3670637 | 9.98831 | 80561.171 | 98.82 |
| ^3A1 | 2 | 0.3989929 | 10.85715 | 87568.815 | 98.61 |
| ^3A1 | 3 | 0.4351911 | 11.84215 | 95513.406 | 98.27 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3400626 | 9.25357 | 74635.111 | 93.26 |
| ^1B1 | 2 | 0.5184361 | 14.10736 | 113783.576 | 90.44 |
| ^1B1 | 3 | 0.5417840 | 14.74269 | 118907.833 | 88.04 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2556253 | 6.95592 | 56103.272 | 98.86 |
| ^3B1 | 2 | 0.4887859 | 13.30054 | 107276.107 | 97.23 |
| ^3B1 | 3 | 0.5087519 | 13.84384 | 111658.137 | 97.99 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3400626 | 9.25357 | 74635.111 | 93.26 |
| ^1B2 | 2 | 0.5184361 | 14.10736 | 113783.576 | 90.44 |
| ^1B2 | 3 | 0.5417840 | 14.74269 | 118907.833 | 88.04 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2556253 | 6.95592 | 56103.272 | 98.86 |
| ^3B2 | 2 | 0.4887859 | 13.30054 | 107276.107 | 97.23 |
| ^3B2 | 3 | 0.5087519 | 13.84384 | 111658.137 | 97.99 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4256941 | 11.58373 | 93429.052 | 94.29 |
| ^1A2 | 2 | 0.4301306 | 11.70445 | 94402.760 | 91.44 |
| ^1A2 | 3 | 0.6591510 | 17.93641 | 144666.920 | 90.95 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3989945 | 10.85719 | 87569.168 | 98.61 |
| ^3A2 | 2 | 0.4188260 | 11.39684 | 91921.687 | 97.68 |
| ^3A2 | 3 | 0.6566368 | 17.86800 | 144115.111 | 97.41 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.7472765441
2 ^1A1 -112.7150675933
3 ^1A1 -112.6796709485
1 ^3A1 -112.8103431524
2 ^3A1 -112.7784139782
3 ^3A1 -112.7422157595
1 ^1B1 -112.8373442699
2 ^1B1 -112.6589707391
3 ^1B1 -112.6356229058
1 ^3B1 -112.9217815440
2 ^3B1 -112.6886209489
3 ^3B1 -112.6686549528
1 ^1B2 -112.8373442699
2 ^1B2 -112.6589707391
3 ^1B2 -112.6356229058
1 ^3B2 -112.9217815440
2 ^3B2 -112.6886209489
3 ^3B2 -112.6686549528
1 ^1A2 -112.7517127759
2 ^1A2 -112.7472762350
3 ^1A2 -112.5182558667
1 ^3A2 -112.7784123708
2 ^3A2 -112.7585808362
3 ^3A2 -112.5207700945
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 34299.046 8638.643
Date and time (Linux) : Wed Jan 22 17:43:15 2020
Host name : nazare034.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 9 hours 31 minutes 46 seconds
Total wall time used in DALTON: 2 hours 24 minutes 1 second
Date and time (Linux) : Wed Jan 22 17:43:15 2020
Host name : nazare034.cluster
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