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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 14:03:01 2020
Host name : nazare050.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/CO/QZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=6.0 Atoms=1
C 0.0000000 0.0000000000 0.000
Charge=8.0 Atoms=1
O 0.00000000 0.0000000000 2.200
*******************************************************************
*********** 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 0.94302840 Isotope 1
6 : 0.00000000 0.00000000 -1.25697160 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 -1.2569715964
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.9430284036
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 : 1.164190 0.000000
Max interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr)
between atoms 2 and 1, "O " and "C ".
Min YX interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: O C 1.164190
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 9.292480 0.000000 1.000000 0.000000
IC 9.292480 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 54385.80 MHz ( 1.814115 cm-1)
@ Nuclear repulsion energy : 21.818181818182 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 0.00239765 0.00609422 0.02032812
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 4.36 seconds
Total CPU time used in HERMIT: 4.67 seconds
Total wall time used in HERMIT: 1.18 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-20.685368 -11.347762 -1.563026 -0.798391 -0.462576
-0.147776
Huckel EWMO eigenvalues for symmetry : 2
-0.710251 -0.312849
Huckel EWMO eigenvalues for symmetry : 3
-0.710251 -0.312849
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 14:03:02 2020
Host name : nazare050.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 140 | 60 32 32 16
@ Number of basis functions 140 | 60 32 32 16
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 1.21 seconds
WALL time used in FORMSUP is 0.62 seconds
@ 1 -112.513686913 2.49D+00 -1.13D+02 5 1 1 0
Virial theorem: -V/T = 2.006137
@ MULPOP C 0.35; O -0.35;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -112.767695544 5.15D-01 -2.54D-01 5 1 1 0
Virial theorem: -V/T = 2.001142
@ MULPOP C 0.22; O -0.22;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -112.779789436 1.65D-01 -1.21D-02 5 1 1 0
Virial theorem: -V/T = 2.001828
@ MULPOP C 0.27; O -0.27;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -112.781005127 1.06D-01 -1.22D-03 5 1 1 0
Virial theorem: -V/T = 2.003809
@ MULPOP C 0.19; O -0.19;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -112.781542697 1.43D-02 -5.38D-04 5 1 1 0
Virial theorem: -V/T = 2.002794
@ MULPOP C 0.22; O -0.22;
-----------------------------------------------------------------------------
@ 6 -112.781564571 4.21D-03 -2.19D-05 5 1 1 0
Virial theorem: -V/T = 2.002863
@ MULPOP C 0.22; O -0.22;
-----------------------------------------------------------------------------
@ 7 -112.781566028 6.54D-04 -1.46D-06 5 1 1 0
Virial theorem: -V/T = 2.002877
@ MULPOP C 0.22; O -0.22;
-----------------------------------------------------------------------------
@ 8 -112.781566082 1.46D-04 -5.41D-08 5 1 1 0
Virial theorem: -V/T = 2.002878
@ MULPOP C 0.22; O -0.22;
-----------------------------------------------------------------------------
@ 9 -112.781566084 1.27D-05 -2.20D-09 5 1 1 0
Virial theorem: -V/T = 2.002878
@ MULPOP C 0.22; O -0.22;
-----------------------------------------------------------------------------
@ 10 -112.781566084 1.70D-06 -2.32D-11 5 1 1 0
Virial theorem: -V/T = 2.002878
@ MULPOP C 0.22; O -0.22;
-----------------------------------------------------------------------------
@ 11 -112.781566084 3.61D-07 -3.98D-13 5 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -112.781566084143 3.61D-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 -20.66585929 -11.37607215 -1.49682407 -0.80125474 -0.55847607
0.19596641 0.22138566 0.41805596 0.56135449 0.64139675
0.72545159 0.83098095 1.07437965 1.20241643 1.29721792
1.63674812 1.72379416 1.88587716 2.05472518 2.13153935
2.13224133 2.53640476 3.13926933 3.53987975 3.76899691
2 B1 -0.62472654 0.11439522 0.29183390 0.56846378 0.75721362
0.98267206 1.59262337 1.86530070 1.87221150 2.08116834
2.29419890 2.82331586 3.42579849 3.94117269 4.04761497
4.45674544 5.03513396 5.21887033 6.18859837 6.22087575
6.41661243
3 B2 -0.62472654 0.11439522 0.29183390 0.56846378 0.75721362
0.98267206 1.59262337 1.86530070 1.87221150 2.08116834
2.29419890 2.82331586 3.42579849 3.94117269 4.04761497
4.45674544 5.03513396 5.21887033 6.18859837 6.22087575
6.41661243
4 A2 0.56135449 1.29721792 1.72379416 2.13224133 3.76899691
3.86307524 4.20276436 5.04918243 6.04462064 6.24095008
7.41414936 9.27516384 10.35617311 11.82863291 12.13529480
21.67151539
E(LUMO) : 0.11439522 au (symmetry 3)
- E(HOMO) : -0.55847607 au (symmetry 1)
------------------------------------------
gap : 0.67287130 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 2.511 0.945
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -112.781566084143
@ Nuclear repulsion: 21.818181818182
@ Electronic energy: -134.599747902325
@ Final gradient norm: 0.000000360789
Date and time (Linux) : Wed Jan 22 14:03:03 2020
Host name : nazare050.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 1.0025 -0.0123 -0.0053 0.0002 0.0110 -0.0034
2 C :s 0.0004 0.0111 0.4215 0.5848 0.5916 -0.1585 0.2844
3 C :s 0.0002 0.0031 0.0102 0.0177 -0.0329 -1.1151 0.9774
4 C :s -0.0033 -0.0122 -0.1264 -0.0543 0.1318 1.0967 1.5034
5 C :s -0.0002 -0.0058 -0.0984 -0.1402 0.2174 6.1754 -2.2179
6 C :pz 0.0003 0.0159 0.3294 0.1806 -0.7145 0.1523 -0.1240
7 C :pz -0.0008 -0.0081 -0.0109 -0.0044 0.0019 -0.1221 0.1039
8 C :pz -0.0001 -0.0103 -0.1241 -0.0589 0.1553 1.5309 0.5892
9 C :pz -0.0001 -0.0040 -0.0762 -0.0668 0.1144 1.5109 2.2117
10 C :dxx -0.0001 -0.0009 -0.0036 -0.0015 0.0050 0.0152 -0.0282
11 C :dyy -0.0001 -0.0009 -0.0036 -0.0015 0.0050 0.0152 -0.0282
12 C :dzz 0.0002 -0.0013 0.0102 0.0076 -0.0041 0.0189 -0.0096
13 C :dxx 0.0006 0.0018 0.0001 0.0013 -0.0070 -0.2189 0.2649
14 C :dyy 0.0006 0.0018 0.0001 0.0013 -0.0070 -0.2189 0.2649
15 C :dzz -0.0013 0.0046 0.0007 -0.0015 -0.0158 -0.1973 0.2397
16 C :dxx 0.0001 0.0007 -0.0028 0.0056 -0.0045 -0.7446 0.6606
17 C :dyy 0.0001 0.0007 -0.0028 0.0056 -0.0045 -0.7446 0.6606
18 C :dzz -0.0000 0.0005 0.0041 0.0079 -0.0033 -0.3472 1.2095
21 C :fzzz 0.0000 0.0003 0.0026 0.0016 -0.0013 -0.0008 0.0155
22 C :fxxz -0.0002 0.0003 0.0011 -0.0007 -0.0058 -0.0905 0.0247
23 C :fyyz -0.0002 0.0003 0.0011 -0.0007 -0.0058 -0.0905 0.0247
24 C :fzzz -0.0002 0.0005 0.0040 0.0010 -0.0049 -0.0339 0.0950
25 C :g500 -0.0000 -0.0002 -0.0004 -0.0001 0.0008 0.0027 -0.0101
26 C :g500 -0.0001 -0.0004 -0.0008 -0.0002 0.0016 0.0054 -0.0202
27 C :g500 0.0000 -0.0006 0.0005 0.0005 0.0014 0.0082 -0.0132
28 C :g500 -0.0000 -0.0002 -0.0004 -0.0001 0.0008 0.0027 -0.0101
29 C :g500 0.0000 -0.0006 0.0005 0.0005 0.0014 0.0082 -0.0132
30 C :g500 0.0001 -0.0004 0.0017 0.0014 -0.0000 0.0103 0.0047
31 O :s 1.0019 -0.0003 -0.0095 0.0008 -0.0004 -0.0311 -0.0205
32 O :s 0.0079 0.0011 0.8176 -0.4529 -0.0477 -0.3193 -0.2090
33 O :s 0.0003 -0.0005 0.0096 -0.0013 -0.0004 0.3947 0.3362
34 O :s -0.0020 -0.0002 -0.0359 -0.0379 0.0114 0.1179 -0.0515
35 O :s -0.0034 0.0014 -0.0855 -0.0965 -0.0525 -5.3594 -5.3253
36 O :pz -0.0093 -0.0008 -0.2246 -0.7176 0.4081 -0.0459 0.0556
37 O :pz 0.0066 0.0003 0.0092 0.0046 -0.0030 -0.0581 -0.1419
38 O :pz -0.0013 -0.0032 -0.0041 0.0502 -0.0095 0.4918 0.9537
39 O :pz 0.0021 -0.0003 0.0408 0.0528 0.0141 0.9869 1.2851
40 O :dxx -0.0007 -0.0000 0.0011 -0.0024 0.0008 0.0124 0.0095
41 O :dyy -0.0007 -0.0000 0.0011 -0.0024 0.0008 0.0124 0.0095
43 O :dxx 0.0010 -0.0001 -0.0038 -0.0020 0.0018 0.0255 0.0182
44 O :dyy 0.0010 -0.0001 -0.0038 -0.0020 0.0018 0.0255 0.0182
45 O :dzz 0.0017 -0.0001 0.0063 0.0112 -0.0057 0.0393 0.0519
46 O :dxx 0.0003 -0.0002 0.0038 -0.0063 0.0062 0.3784 0.3027
47 O :dyy 0.0003 -0.0002 0.0038 -0.0063 0.0062 0.3784 0.3027
48 O :dzz 0.0010 0.0006 0.0171 0.0072 -0.0067 0.2246 0.1306
52 O :fxxz 0.0004 0.0005 0.0028 -0.0016 -0.0003 -0.0171 -0.0685
53 O :fyyz 0.0004 0.0005 0.0028 -0.0016 -0.0003 -0.0171 -0.0685
54 O :fzzz 0.0003 0.0001 0.0005 -0.0033 0.0019 -0.0095 -0.0459
Orbital 8 9 10 11 12 13 14
1 C :s 0.0062 -0.0000 -0.0085 0.0058 0.0544 -0.0096 -0.0046
2 C :s 0.1069 -0.0000 0.1390 0.1004 0.8845 -0.3851 -0.1155
3 C :s 0.1328 -0.0000 1.0314 -0.1314 -3.7216 0.8805 0.0461
4 C :s 5.3479 0.0000 -1.1082 2.9101 1.1973 -3.7134 10.1431
5 C :s -0.5109 -0.0000 -3.6728 4.2513 6.0297 -1.7828 1.0084
6 C :pz 0.0831 -0.0000 0.4037 0.0873 -0.3057 -1.0709 -0.7954
7 C :pz -1.1189 -0.0000 -0.7681 -0.7518 0.2817 0.3948 -5.2602
8 C :pz 8.6155 0.0000 2.5352 4.6357 -2.6767 -3.4412 28.7844
9 C :pz -0.1268 0.0000 -1.9893 2.0512 -0.8378 -1.3193 0.9415
10 C :dxx 0.0060 -0.2033 0.0315 0.0011 0.0658 0.0476 0.0031
11 C :dyy 0.0060 0.2033 0.0315 0.0011 0.0658 0.0476 0.0031
12 C :dzz -0.0232 0.0000 -0.0736 0.0158 0.0422 -0.1111 0.0275
13 C :dxx -0.0764 1.0525 0.0209 -0.0510 -0.7749 -0.2139 -0.0281
14 C :dyy -0.0764 -1.0525 0.0209 -0.0510 -0.7749 -0.2139 -0.0281
15 C :dzz 0.4622 -0.0000 0.4179 0.0841 -0.8587 0.8252 0.2647
16 C :dxx 0.3662 -0.6489 0.9572 0.1678 -2.1192 0.5315 0.6374
17 C :dyy 0.3662 0.6489 0.9572 0.1678 -2.1192 0.5315 0.6374
18 C :dzz 1.5677 0.0000 -0.4681 0.4050 -2.8386 -1.8776 3.9263
19 C :fxxz -0.0236 0.0006 -0.0206 -0.0213 -0.0021 -0.0054 -0.0978
20 C :fyyz -0.0236 -0.0006 -0.0206 -0.0213 -0.0021 -0.0054 -0.0978
21 C :fzzz -0.0005 -0.0000 -0.0210 -0.0011 -0.0224 -0.0063 -0.0419
22 C :fxxz -0.6363 -0.0106 -0.2979 -0.3524 0.1311 0.1698 -2.4548
23 C :fyyz -0.6363 0.0106 -0.2979 -0.3524 0.1311 0.1698 -2.4548
24 C :fzzz -0.4624 -0.0000 -0.4573 -0.3188 0.0501 -0.0958 -2.0704
25 C :g500 0.0037 -0.0978 0.0155 0.0010 0.0171 0.0286 -0.0018
26 C :g500 0.0074 -0.0000 0.0311 0.0020 0.0341 0.0571 -0.0036
27 C :g500 -0.0146 -0.0987 -0.0100 0.0014 0.0329 -0.0199 -0.0017
28 C :g500 0.0037 0.0978 0.0155 0.0010 0.0171 0.0286 -0.0018
29 C :g500 -0.0146 0.0987 -0.0100 0.0014 0.0329 -0.0199 -0.0017
30 C :g500 -0.0037 0.0000 -0.0408 0.0040 0.0036 -0.0891 0.0531
31 O :s 0.0281 -0.0000 0.0095 -0.1325 0.0050 -0.0060 0.0187
32 O :s 0.0010 -0.0000 -0.2434 -0.1722 -0.0377 0.1930 0.2312
33 O :s 0.0567 -0.0000 -0.2249 1.7509 -0.2924 -0.0154 0.5371
34 O :s -1.2784 0.0000 0.5231 2.3150 0.1330 1.5006 -1.7395
35 O :s -6.0717 -0.0000 3.3978 -17.6916 6.1751 5.8405 -18.9696
36 O :pz -0.2170 0.0000 0.3144 0.0713 0.1182 -0.7283 0.2928
37 O :pz -0.0594 0.0000 0.3383 -0.0310 0.2209 0.8938 -0.8035
38 O :pz 1.1156 -0.0000 -1.8484 0.4727 -1.4359 -4.8452 5.4420
39 O :pz 4.0856 0.0000 0.5070 3.3963 -1.9488 -0.0208 5.5267
40 O :dxx -0.0047 -0.0040 -0.0079 0.0544 -0.0076 0.0067 0.0099
41 O :dyy -0.0047 0.0040 -0.0079 0.0544 -0.0076 0.0067 0.0099
42 O :dzz -0.0233 0.0000 -0.0001 0.0489 0.0103 0.0037 -0.0378
43 O :dxx -0.0138 0.0024 -0.0175 0.1148 -0.0157 -0.0042 0.0382
44 O :dyy -0.0138 -0.0024 -0.0175 0.1148 -0.0157 -0.0042 0.0382
45 O :dzz 0.0766 -0.0000 -0.0125 0.1661 -0.0611 0.0216 0.0712
46 O :dxx -0.0149 -0.0200 -0.1610 1.7415 -0.2623 0.1737 0.3932
47 O :dyy -0.0149 0.0200 -0.1610 1.7415 -0.2623 0.1737 0.3932
48 O :dzz -0.5882 0.0000 -0.0765 1.5051 0.0018 -0.0834 -0.4565
49 O :fxxz 0.0033 0.0007 0.0073 -0.0016 0.0070 0.0223 -0.0157
50 O :fyyz 0.0033 -0.0007 0.0073 -0.0016 0.0070 0.0223 -0.0157
51 O :fzzz 0.0023 0.0000 0.0027 -0.0033 0.0052 0.0106 -0.0060
52 O :fxxz -0.0186 0.0001 0.1308 -0.0342 0.1299 0.3873 -0.3848
53 O :fyyz -0.0186 -0.0001 0.1308 -0.0342 0.1299 0.3873 -0.3848
54 O :fzzz 0.0546 0.0000 0.1493 0.0003 0.0754 0.4327 -0.2630
55 O :g500 0.0015 -0.0011 -0.0029 0.0198 -0.0044 -0.0006 0.0088
56 O :g500 0.0030 -0.0000 -0.0057 0.0397 -0.0088 -0.0012 0.0177
57 O :g500 -0.0090 -0.0007 -0.0015 0.0349 0.0005 0.0108 -0.0158
58 O :g500 0.0015 0.0011 -0.0029 0.0198 -0.0044 -0.0006 0.0088
59 O :g500 -0.0090 0.0007 -0.0015 0.0349 0.0005 0.0108 -0.0158
60 O :g500 -0.0151 0.0000 0.0010 0.0134 0.0097 0.0061 -0.0252
Orbital 15
10 C :dxx 0.0747
11 C :dyy -0.0747
13 C :dxx -0.4349
14 C :dyy 0.4349
16 C :dxx 0.3072
17 C :dyy -0.3072
22 C :fxxz -0.0640
23 C :fyyz 0.0640
25 C :g500 0.0369
27 C :g500 0.0436
28 C :g500 -0.0369
29 C :g500 -0.0436
40 O :dxx -0.0381
41 O :dyy 0.0381
43 O :dxx 0.1136
44 O :dyy -0.1136
46 O :dxx -0.5355
47 O :dyy 0.5355
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :px -0.4385 -0.6086 -0.5938 -0.2588 0.1654 -1.1791 -0.2010
2 C :px 0.0040 -0.1910 1.0344 -0.0116 0.0921 -2.9422 -0.2811
3 C :px 0.0625 0.8746 -4.7601 0.3831 0.0184 12.6412 -0.6375
4 C :px 0.0526 -0.8518 1.8047 1.2125 0.7473 -1.1490 -0.6745
5 C :dxz -0.0105 0.0029 0.0181 0.0056 0.3860 0.0470 -0.2007
6 C :dxz -0.0288 0.0223 -0.1154 0.0738 -1.9475 -0.2833 1.2091
7 C :dxz -0.0272 -0.0207 0.0306 0.5350 2.1520 0.4065 -1.8903
8 C :fxxx -0.0002 -0.0064 0.0260 -0.0016 0.0048 -0.0669 -0.0058
9 C :fxyy -0.0002 -0.0064 0.0260 -0.0016 0.0048 -0.0669 -0.0058
10 C :fxzz -0.0044 -0.0050 0.0246 0.0073 0.0029 -0.0647 -0.0228
11 C :fxxx -0.0023 -0.0976 0.4866 -0.0328 0.0270 -1.3585 -0.0503
12 C :fxyy -0.0023 -0.0976 0.4866 -0.0328 0.0270 -1.3585 -0.0503
13 C :fxzz -0.0083 -0.1013 0.4822 0.0957 0.1970 -1.3192 -0.5138
14 C :g500 0.0003 -0.0007 0.0100 -0.0037 0.1816 0.0246 -0.1088
15 C :g500 0.0003 -0.0007 0.0100 -0.0037 0.1816 0.0246 -0.1088
16 C :g500 -0.0012 -0.0018 0.0083 0.0123 0.2040 0.0319 -0.1748
17 O :px -0.8028 0.4599 0.0972 0.6304 -0.2710 -0.0981 0.1392
18 O :px 0.0108 0.1195 0.0262 -1.1332 0.4565 0.2137 0.3101
19 O :px -0.0161 -0.4435 -0.1191 4.2804 -1.8386 -0.8012 -0.8810
20 O :px 0.0107 0.4546 0.1402 -2.7917 -1.2391 -0.2097 2.0890
21 O :dxz 0.0044 0.0015 0.0026 0.0056 0.0005 0.0080 -0.0641
22 O :dxz 0.0107 0.0087 0.0162 -0.0453 -0.0392 -0.0157 0.1463
23 O :dxz 0.0258 -0.0164 0.0092 0.3025 0.3270 0.1360 -2.0933
24 O :fxxx -0.0002 0.0024 0.0012 -0.0200 0.0053 0.0025 0.0118
25 O :fxyy -0.0002 0.0024 0.0012 -0.0200 0.0053 0.0025 0.0118
26 O :fxzz -0.0013 0.0013 0.0008 -0.0147 0.0066 -0.0009 0.0012
27 O :fxxx 0.0024 0.0519 0.0167 -0.4781 0.1845 0.0810 0.1543
28 O :fxyy 0.0024 0.0519 0.0167 -0.4781 0.1845 0.0810 0.1543
29 O :fxzz -0.0024 0.0560 0.0167 -0.5347 0.1237 0.0535 0.3594
32 O :g500 0.0011 -0.0002 -0.0006 0.0056 0.0054 0.0055 -0.0257
Orbital 8 9 10 11
1 C :px 0.0000 -0.1098 -0.0577 -1.0096
2 C :px -0.0000 -0.0222 0.1473 2.5704
3 C :px -0.0000 -0.2601 -0.3465 -11.7361
4 C :px -0.0000 -0.1432 0.5414 1.2817
5 C :dxz -0.0000 0.7414 0.5317 -0.1147
6 C :dxz 0.0000 -4.5786 -3.1573 0.6696
7 C :dxz 0.0000 0.8786 0.9697 -0.0966
8 C :fxxx -0.0233 0.0086 0.0099 0.0941
9 C :fxyy 0.0698 0.0086 0.0099 0.0941
10 C :fxzz 0.0000 -0.0081 -0.0285 0.1087
11 C :fxxx 0.2137 0.0566 -0.1103 1.7107
12 C :fxyy -0.6410 0.0566 -0.1103 1.7107
13 C :fxzz 0.0000 0.0810 0.7151 1.7053
14 C :g500 0.0013 0.3809 0.2632 -0.0533
15 C :g500 -0.0039 0.3809 0.2632 -0.0533
16 C :g500 -0.0000 0.3897 0.3085 -0.0421
17 O :px -0.0000 0.6128 -0.2847 -0.1065
18 O :px 0.0000 3.0435 -2.0527 -0.5581
19 O :px -0.0000 -11.0818 7.0453 1.8356
20 O :px 0.0000 0.9824 -1.2258 -0.1579
21 O :dxz 0.0000 -0.0137 -0.0240 -0.0001
22 O :dxz -0.0000 0.0909 0.0986 -0.0340
23 O :dxz 0.0000 -0.4261 -0.1192 0.2121
24 O :fxxx -0.0009 0.0488 -0.0335 -0.0085
25 O :fxyy 0.0028 0.0488 -0.0335 -0.0085
26 O :fxzz -0.0000 0.0369 -0.0274 -0.0007
27 O :fxxx 0.0100 1.2778 -0.8455 -0.2157
28 O :fxyy -0.0299 1.2778 -0.8455 -0.2157
29 O :fxzz 0.0000 1.3042 -1.0307 -0.2822
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :py -0.4385 -0.6086 -0.5938 -0.2588 -0.1654 -1.1791 -0.2010
2 C :py 0.0040 -0.1910 1.0344 -0.0116 -0.0921 -2.9422 -0.2811
3 C :py 0.0625 0.8746 -4.7601 0.3831 -0.0184 12.6412 -0.6375
4 C :py 0.0526 -0.8518 1.8047 1.2125 -0.7473 -1.1490 -0.6745
5 C :dyz -0.0105 0.0029 0.0181 0.0056 -0.3860 0.0470 -0.2007
6 C :dyz -0.0288 0.0223 -0.1154 0.0738 1.9475 -0.2833 1.2091
7 C :dyz -0.0272 -0.0207 0.0306 0.5350 -2.1520 0.4065 -1.8903
8 C :fxxy -0.0002 -0.0064 0.0260 -0.0016 -0.0048 -0.0669 -0.0058
9 C :fyyy -0.0002 -0.0064 0.0260 -0.0016 -0.0048 -0.0669 -0.0058
10 C :fyzz -0.0044 -0.0050 0.0246 0.0073 -0.0029 -0.0647 -0.0228
11 C :fxxy -0.0023 -0.0976 0.4866 -0.0328 -0.0270 -1.3585 -0.0503
12 C :fyyy -0.0023 -0.0976 0.4866 -0.0328 -0.0270 -1.3585 -0.0503
13 C :fyzz -0.0083 -0.1013 0.4822 0.0957 -0.1970 -1.3192 -0.5138
14 C :g500 0.0003 -0.0007 0.0100 -0.0037 -0.1816 0.0246 -0.1088
15 C :g500 0.0003 -0.0007 0.0100 -0.0037 -0.1816 0.0246 -0.1088
16 C :g500 -0.0012 -0.0018 0.0083 0.0123 -0.2040 0.0319 -0.1748
17 O :py -0.8028 0.4599 0.0972 0.6304 0.2710 -0.0981 0.1392
18 O :py 0.0108 0.1195 0.0262 -1.1332 -0.4565 0.2137 0.3101
19 O :py -0.0161 -0.4435 -0.1191 4.2804 1.8386 -0.8012 -0.8810
20 O :py 0.0107 0.4546 0.1402 -2.7917 1.2391 -0.2097 2.0890
21 O :dyz 0.0044 0.0015 0.0026 0.0056 -0.0005 0.0080 -0.0641
22 O :dyz 0.0107 0.0087 0.0162 -0.0453 0.0392 -0.0157 0.1463
23 O :dyz 0.0258 -0.0164 0.0092 0.3025 -0.3270 0.1360 -2.0933
24 O :fxxy -0.0002 0.0024 0.0012 -0.0200 -0.0053 0.0025 0.0118
25 O :fyyy -0.0002 0.0024 0.0012 -0.0200 -0.0053 0.0025 0.0118
26 O :fyzz -0.0013 0.0013 0.0008 -0.0147 -0.0066 -0.0009 0.0012
27 O :fxxy 0.0024 0.0519 0.0167 -0.4781 -0.1845 0.0810 0.1543
28 O :fyyy 0.0024 0.0519 0.0167 -0.4781 -0.1845 0.0810 0.1543
29 O :fyzz -0.0024 0.0560 0.0167 -0.5347 -0.1237 0.0535 0.3594
32 O :g500 0.0011 -0.0002 -0.0006 0.0056 -0.0054 0.0055 -0.0257
Orbital 8 9 10 11
1 C :py 0.0000 -0.1098 -0.0577 -1.0096
2 C :py 0.0000 -0.0222 0.1473 2.5704
3 C :py -0.0000 -0.2601 -0.3465 -11.7361
4 C :py -0.0000 -0.1432 0.5414 1.2817
5 C :dyz -0.0000 0.7414 0.5317 -0.1147
6 C :dyz 0.0000 -4.5786 -3.1573 0.6696
7 C :dyz 0.0000 0.8786 0.9697 -0.0966
8 C :fxxy 0.0698 0.0086 0.0099 0.0941
9 C :fyyy -0.0233 0.0086 0.0099 0.0941
10 C :fyzz 0.0000 -0.0081 -0.0285 0.1087
11 C :fxxy -0.6410 0.0566 -0.1103 1.7107
12 C :fyyy 0.2137 0.0566 -0.1103 1.7107
13 C :fyzz 0.0000 0.0810 0.7151 1.7053
14 C :g500 -0.0039 0.3809 0.2632 -0.0533
15 C :g500 0.0013 0.3809 0.2632 -0.0533
16 C :g500 -0.0000 0.3897 0.3085 -0.0421
17 O :py -0.0000 0.6128 -0.2847 -0.1065
18 O :py 0.0000 3.0435 -2.0527 -0.5581
19 O :py -0.0000 -11.0818 7.0453 1.8356
20 O :py 0.0000 0.9824 -1.2258 -0.1579
21 O :dyz 0.0000 -0.0137 -0.0240 -0.0001
22 O :dyz -0.0000 0.0909 0.0986 -0.0340
23 O :dyz 0.0000 -0.4261 -0.1192 0.2121
24 O :fxxy 0.0028 0.0488 -0.0335 -0.0085
25 O :fyyy -0.0009 0.0488 -0.0335 -0.0085
26 O :fyzz 0.0000 0.0369 -0.0274 -0.0007
27 O :fxxy -0.0299 1.2778 -0.8455 -0.2157
28 O :fyyy 0.0100 1.2778 -0.8455 -0.2157
29 O :fyzz 0.0000 1.3042 -1.0307 -0.2822
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :dxy 0.4065 -0.1493 -1.1588 0.0023 -2.2751 -1.4404 0.0971
2 C :dxy -2.1051 0.8698 6.9697 -0.0124 10.1971 6.8860 -0.6051
3 C :dxy 1.2979 -0.6144 -1.1607 0.3209 -0.8954 -0.6120 -0.2371
4 C :fxyz -0.0012 -0.0157 0.0080 -0.1146 0.0277 -0.0982 -0.0185
5 C :fxyz 0.0212 0.1280 -0.0222 1.2663 -0.1868 0.4636 -0.4866
6 C :g500 0.1957 -0.0738 -0.5965 0.0006 -1.1002 -0.6720 0.0478
7 C :g500 0.1957 -0.0738 -0.5965 0.0006 -1.1002 -0.6720 0.0478
8 C :g500 0.1973 -0.0872 -0.6004 0.0264 -1.0662 -0.7927 -0.0164
9 O :dxy 0.0080 0.0763 -0.0139 -0.0128 -0.0110 0.0004 -0.0261
10 O :dxy -0.0049 -0.2272 0.0758 0.0433 0.2874 -0.4684 -0.7805
11 O :dxy 0.0400 1.0710 -0.1486 -0.8697 -0.0741 0.0487 1.0634
12 O :fxyz -0.0013 -0.0009 0.0001 -0.0095 0.0314 -0.0582 0.0620
13 O :fxyz -0.0002 -0.0055 -0.0386 0.0506 -0.3946 0.8328 -0.8060
14 O :g500 0.0022 0.0130 -0.0044 0.0049 0.0010 -0.0131 -0.0386
15 O :g500 0.0022 0.0130 -0.0044 0.0049 0.0010 -0.0131 -0.0386
16 O :g500 0.0014 0.0160 -0.0000 -0.0111 -0.0015 -0.0049 -0.0371
Orbital 8 9 10
1 C :dxy -0.0000 0.3908 0.0610
2 C :dxy 0.0000 -2.1454 -0.3903
3 C :dxy -0.0000 -0.0117 0.1100
4 C :fxyz 0.0000 0.0328 -1.1609
5 C :fxyz -0.0000 -0.6604 0.6236
6 C :g500 -0.2884 0.3235 0.0344
7 C :g500 0.2884 0.3235 0.0344
8 C :g500 0.0000 -0.6055 0.1013
9 O :dxy -0.0000 0.0735 0.0484
10 O :dxy -0.0000 -0.0315 -0.0497
11 O :dxy -0.0000 0.5286 -0.2479
12 O :fxyz -0.0000 0.0589 0.0294
13 O :fxyz 0.0000 -0.8833 -0.0563
14 O :g500 -0.0059 0.0408 0.0322
15 O :g500 0.0059 0.0408 0.0322
16 O :g500 0.0000 0.0194 -0.0727
Total CPU time used in SIRIUS : 2.61 seconds
Total wall time used in SIRIUS : 0.97 seconds
Date and time (Linux) : Wed Jan 22 14:03:03 2020
Host name : nazare050.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 337
Number of t2 amplitudes : 118408
Total number of amplitudes in ccsd : 118745
Iter. 1: Coupled cluster MP2 energy : -113.2414711391111268
Iter. 1: Coupled cluster CC2 energy : -113.2407887298616203
Iter. 2: Coupled cluster CC2 energy : -113.2488539818493649
Iter. 3: Coupled cluster CC2 energy : -113.2517633997934183
Iter. 4: Coupled cluster CC2 energy : -113.2515629969546893
Iter. 5: Coupled cluster CC2 energy : -113.2515124454605768
Iter. 6: Coupled cluster CC2 energy : -113.2515244607069604
Iter. 7: Coupled cluster CC2 energy : -113.2515252678004458
Iter. 8: Coupled cluster CC2 energy : -113.2515247061426464
Iter. 9: Coupled cluster CC2 energy : -113.2515246613807705
Iter. 10: Coupled cluster CC2 energy : -113.2515246429530293
Iter. 11: Coupled cluster CC2 energy : -113.2515246347824842
CC2 energy converged to within 0.10D-07 is -113.251524634782
Final 2-norm of the CC vector function: 3.81726323D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.7815660841
Total MP2 energy: -113.2414711391
Total CC2 energy: -113.2515246348
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 118745
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.307
Start vector guessed from diagonal
... selected element no.276
Start vector guessed from diagonal
... selected element no.221
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3695018485 10.0546567660
2 0.4599008206 12.5145379278
3 0.4991204643 13.5817587202
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.882022786275158
@@ 1 2 -112.791623814181619
@@ 1 3 -112.752404170515291
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0549 %
Double Excitation Contribution : 3.9451 %
||T1||/||T2|| : 4.9343
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.649163 |
| 2 2 | 2 1 | 277 | | 0.224974 |
| 3 3 | 1 1 | 307 | | -0.649163 |
| 3 3 | 2 1 | 308 | | -0.224974 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.065701 |
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.045483 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.065701 |
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | 0.045483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.196015
Printed all double excitations greater than 0.039725
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5494 %
Double Excitation Contribution : 5.4506 %
||T1||/||T2|| : 4.1649
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.724743 |
| 2 2 | 1 1 | 276 | | 0.418341 |
| 3 3 | 1 1 | 307 | | 0.418341 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.046910 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.047465 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.047465 |
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.050247 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.082945 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.050247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9455
Printed all single excitations greater than 0.194473
Printed all double excitations greater than 0.046693
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.5818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2627 %
Double Excitation Contribution : 4.7373 %
||T1||/||T2|| : 4.4843
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.392484 |
| 1 1 | 2 5 | 222 | | 0.732585 |
| 2 2 | 1 1 | 276 | | -0.316770 |
| 3 3 | 1 1 | 307 | | -0.316770 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.045100 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | 0.065309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9475
Printed all single excitations greater than 0.195205
Printed all double excitations greater than 0.043531
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 237153
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.307
Start vector guessed from diagonal
... selected element no.276
Start vector guessed from diagonal
... selected element no.221
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3014919415 8.2040130566
2 0.3316265387 9.0240171587
3 0.4468869934 12.1604136754
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.950032693272760
@@ 1 2 -112.919898096086925
@@ 1 3 -112.804637641397804
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0020 %
Double Excitation Contribution (+/-): 0.4962 % / 0.5017 %
||T1||/||T2|| : 9.9601
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.646458 |
| 2 2 | 2 1 | 277 | | 0.235876 |
| 3 3 | 1 1 | 307 | | 0.646458 |
| 3 3 | 2 1 | 308 | | 0.235876 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.043490 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.199000
Printed all double excitations greater than 0.019980
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8598 %
Double Excitation Contribution (+/-): 0.2450 % / 0.8953 %
||T1||/||T2|| : 9.3114
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | -0.651817 |
| 2 2 | 2 1 | 277 | | -0.231890 |
| 3 3 | 1 1 | 307 | | 0.651817 |
| 3 3 | 2 1 | 308 | | 0.231890 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | 0.051284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.198857
Printed all double excitations greater than 0.021356
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7335 %
Double Excitation Contribution (+/-): 0.3987 % / 0.8678 %
||T1||/||T2|| : 8.8293
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.949111 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 276 166 | (-) 38116 | 0.027280 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.024299 |
| 3 1 3 1 | 1 1 1 4 | 307 166 | (-) 47137 | 0.027280 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.024299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9505
Printed all single excitations greater than 0.198729
Printed all double excitations greater than 0.022508
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no.156
Start vector guessed from diagonal
... selected element no.157
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3073967356 8.3646906773
2 0.5002481125 13.6124435895
3 0.5371038632 14.6153395817
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.944127899182561
@@ 2 2 -112.751276522282765
@@ 2 3 -112.714420771600203
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8499 %
Double Excitation Contribution : 4.1501 %
||T1||/||T2|| : 4.8058
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.911543 |
| 2 1 | 2 5 | 126 | | 0.269166 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.060561 |
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.041109 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.073783 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.041829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.195806
Printed all double excitations greater than 0.040743
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3056 %
Double Excitation Contribution : 7.6944 %
||T1||/||T2|| : 3.4636
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.872235 |
| 2 1 | 2 4 | 95 | | 0.255189 |
| 2 1 | 1 5 | 125 | | 0.228947 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.072368 |
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.105859 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.082752 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | -0.082294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.192152
Printed all double excitations greater than 0.055478
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8848 %
Double Excitation Contribution : 4.1152 %
||T1||/||T2|| : 4.8270
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 156 | | 0.332530 |
| 2 1 | 1 5 | 125 | | 0.223528 |
| 2 1 | 2 5 | 126 | | -0.865404 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 26 32 3 3 | 88 142 | 31954 | -0.044645 |
| 2 1 1 1 | 26 32 4 3 | 119 142 | 31985 | -0.046331 |
| 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.049362 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.041398 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.048467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.195842
Printed all double excitations greater than 0.040572
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no.156
Start vector guessed from diagonal
... selected element no.157
3 5.42978394D-01 4.86480383D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.22866541
2 0.51745233
3 0.54297839
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 0.00486480
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2287125530 6.2235851530
2 0.4403114497 11.9814840296
3 0.5226037042 14.2207701846
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -113.022812081792850
@@ 2 2 -112.811213185089414
@@ 2 3 -112.728920930580117
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2252 %
Double Excitation Contribution (+/-): 0.2129 % / 0.5619 %
||T1||/||T2|| : 11.3164
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.919447 |
| 2 1 | 2 5 | 126 | | 0.349897 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.021350 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.018797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.199224
Printed all double excitations greater than 0.017605
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9507 %
Double Excitation Contribution (+/-): 0.5930 % / 1.4563 %
||T1||/||T2|| : 6.9135
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | -0.914191 |
| 2 1 | 2 4 | 95 | | -0.334113 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.037109 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.043088 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.031860 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | -0.039587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.197940
Printed all double excitations greater than 0.028631
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6294 %
Double Excitation Contribution (+/-): 0.4128 % / 0.9578 %
||T1||/||T2|| : 8.4830
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 156 | | 0.469586 |
| 2 1 | 1 5 | 125 | | 0.302652 |
| 2 1 | 2 5 | 126 | | -0.804361 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 26 32 3 3 | 88 142 | (-) 31954 | 0.024436 |
| 2 1 1 1 | 26 32 4 3 | 119 142 | (-) 31985 | 0.023541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.198625
Printed all double excitations greater than 0.023414
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no.172
Start vector guessed from diagonal
... selected element no.173
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3073967356 8.3646906773
2 0.5002481125 13.6124435895
3 0.5371038632 14.6153395817
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.944127899182547
@@ 3 2 -112.751276522282751
@@ 3 3 -112.714420771600203
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8499 %
Double Excitation Contribution : 4.1501 %
||T1||/||T2|| : 4.8058
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.911543 |
| 3 1 | 2 5 | 126 | | 0.269166 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.073783 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.041109 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.060561 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.041829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.195806
Printed all double excitations greater than 0.040743
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3056 %
Double Excitation Contribution : 7.6944 %
||T1||/||T2|| : 3.4636
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.872235 |
| 3 1 | 2 4 | 95 | | 0.255189 |
| 3 1 | 1 5 | 125 | | 0.228947 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.082294 |
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.082752 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.105859 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | -0.072368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.192152
Printed all double excitations greater than 0.055478
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8848 %
Double Excitation Contribution : 4.1152 %
||T1||/||T2|| : 4.8270
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 172 | | 0.332530 |
| 3 1 | 1 5 | 125 | | 0.223528 |
| 3 1 | 2 5 | 126 | | -0.865404 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 26 32 3 3 | 88 142 | 31954 | -0.046331 |
| 3 1 1 1 | 26 32 4 3 | 119 142 | 31985 | -0.044645 |
| 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.049362 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.041398 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.048467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.195842
Printed all double excitations greater than 0.040572
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no.172
Start vector guessed from diagonal
... selected element no.173
3 5.42978394D-01 4.86480383D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.22866541
2 0.51745233
3 0.54297839
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 0.00486480
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2287125530 6.2235851541
2 0.4403114516 11.9814840808
3 0.5226037043 14.2207701860
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -113.022812081755433
@@ 3 2 -112.811213183208679
@@ 3 3 -112.728920930526840
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2252 %
Double Excitation Contribution (+/-): 0.2129 % / 0.5619 %
||T1||/||T2|| : 11.3164
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.919447 |
| 3 1 | 2 5 | 126 | | 0.349897 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.018797 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.021350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.199224
Printed all double excitations greater than 0.017605
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9507 %
Double Excitation Contribution (+/-): 0.5930 % / 1.4563 %
||T1||/||T2|| : 6.9135
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | -0.914191 |
| 3 1 | 2 4 | 95 | | -0.334113 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.039587 |
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.031860 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.043088 |
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.037109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.197940
Printed all double excitations greater than 0.028631
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6294 %
Double Excitation Contribution (+/-): 0.4128 % / 0.9578 %
||T1||/||T2|| : 8.4830
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 172 | | 0.469586 |
| 3 1 | 1 5 | 125 | | 0.302652 |
| 3 1 | 2 5 | 126 | | -0.804361 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 26 32 3 3 | 88 142 | (-) 31954 | 0.023541 |
| 3 1 1 1 | 26 32 4 3 | 119 142 | (-) 31985 | 0.024436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.198625
Printed all double excitations greater than 0.023414
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 99072
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.112
Start vector guessed from diagonal
... selected element no. 81
Start vector guessed from diagonal
... selected element no.113
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3580060226 9.7418394297
2 0.3695015831 10.0546495426
3 0.6243635373 16.9897961002
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.893518612211153
@@ 4 2 -112.882023051731821
@@ 4 3 -112.627161097482869
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7861 %
Double Excitation Contribution : 4.2139 %
||T1||/||T2|| : 4.7677
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | -0.646017 |
| 2 3 | 2 1 | 113 | | -0.226091 |
| 3 2 | 1 1 | 81 | | 0.646030 |
| 3 2 | 2 1 | 82 | | 0.226096 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.058427 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.058428 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.058428 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.058427 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.195741
Printed all double excitations greater than 0.041056
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0797 %
Double Excitation Contribution : 4.9203 %
||T1||/||T2|| : 4.3959
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.645867 |
| 2 3 | 2 1 | 113 | | 0.223831 |
| 3 2 | 1 1 | 81 | | 0.645853 |
| 3 2 | 2 1 | 82 | | 0.223826 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.062297 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.062300 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.068440 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.068437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.195018
Printed all double excitations greater than 0.044364
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0737 %
Double Excitation Contribution : 5.9263 %
||T1||/||T2|| : 3.9842
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | -0.223902 |
| 2 3 | 2 1 | 113 | | 0.641423 |
| 3 2 | 1 1 | 81 | | -0.223924 |
| 3 2 | 2 1 | 82 | | 0.641490 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | -0.078507 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | -0.072925 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.072919 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.078499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.193983
Printed all double excitations greater than 0.048688
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 198002
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.112
Start vector guessed from diagonal
... selected element no. 81
Start vector guessed from diagonal
... selected element no.113
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3316258781 9.0239991820
2 0.3570479989 9.7157702791
3 0.6227569399 16.9460783602
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.919898756718283
@@ 4 2 -112.894476635894321
@@ 4 3 -112.628767694913606
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8597 %
Double Excitation Contribution (+/-): 0.2450 % / 0.8953 %
||T1||/||T2|| : 9.3110
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.651811 |
| 2 3 | 2 1 | 113 | | 0.231883 |
| 3 2 | 1 1 | 81 | | 0.651824 |
| 3 2 | 2 1 | 82 | | 0.231890 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.024109 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.024110 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.027176 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.027176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.198856
Printed all double excitations greater than 0.021357
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5883 %
Double Excitation Contribution (+/-): 0.2789 % / 1.1328 %
||T1||/||T2|| : 8.3569
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.655732 |
| 2 3 | 2 1 | 113 | | 0.228115 |
| 3 2 | 1 1 | 81 | | -0.655717 |
| 3 2 | 2 1 | 82 | | -0.228113 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.026507 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.026507 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.032719 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.032719 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198583
Printed all double excitations greater than 0.023763
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0906 %
Double Excitation Contribution (+/-): 0.5101 % / 1.3993 %
||T1||/||T2|| : 7.1675
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | -0.228575 |
| 2 3 | 2 1 | 113 | | 0.654311 |
| 3 2 | 1 1 | 81 | | -0.228507 |
| 3 2 | 2 1 | 82 | | 0.654124 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.038616 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.035750 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.035763 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.038629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.198081
Printed all double excitations greater than 0.027636
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 337
Number of t2 amplitudes : 118408
Total number of amplitudes in ccsd : 118745
Iter. 1: Coupled cluster RSTAR energy : -113.2515246347824842
Iter. 1: Coupled cluster CCSD energy : -113.2283944436989600
Iter. 2: Coupled cluster CCSD energy : -113.2382390495535560
Iter. 3: Coupled cluster CCSD energy : -113.2409894075819921
Iter. 4: Coupled cluster CCSD energy : -113.2410771027130352
Iter. 5: Coupled cluster CCSD energy : -113.2410997132125203
Iter. 6: Coupled cluster CCSD energy : -113.2410694170655034
Iter. 7: Coupled cluster CCSD energy : -113.2410597867572477
Iter. 8: Coupled cluster CCSD energy : -113.2410579148171905
Iter. 9: Coupled cluster CCSD energy : -113.2410570382413368
Iter. 10: Coupled cluster CCSD energy : -113.2410570569553414
Iter. 11: Coupled cluster CCSD energy : -113.2410569199241195
Iter. 12: Coupled cluster CCSD energy : -113.2410569126096931
CCSD energy converged to within 0.10D-07 is -113.241056912610
Final 2-norm of the CC vector function: 2.50082946D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.7815660841
Total RSTAR energy: -113.2515246348
Total CCSD energy: -113.2410569126
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 118745
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3505962434 9.5402090815
2 0.4659903971 12.6802437349
3 0.5034703430 13.7001249408
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.890460669216694
@@ 1 2 -112.775066515461688
@@ 1 3 -112.737586569641749
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9189 %
Double Excitation Contribution : 6.0811 %
||T1||/||T2|| : 3.9299
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.638956 |
| 2 2 | 2 1 | 277 | | 0.228764 |
| 3 3 | 1 1 | 307 | | -0.638956 |
| 3 3 | 2 1 | 308 | | -0.228764 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.082173 |
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.063960 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.082173 |
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | 0.063960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.193824
Printed all double excitations greater than 0.049320
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1718 %
Double Excitation Contribution : 6.8282 %
||T1||/||T2|| : 3.6939
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.772575 |
| 2 2 | 1 1 | 276 | | 0.367856 |
| 3 3 | 1 1 | 307 | | 0.367856 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.054163 |
| 2 1 2 1 | 1 1 1 5 | 276 221 | 38171 | 0.055404 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.060123 |
| 3 1 3 1 | 1 1 1 5 | 307 221 | 47192 | 0.055404 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.060123 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.052918 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9416
Printed all single excitations greater than 0.193051
Printed all double excitations greater than 0.052262
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7926 %
Double Excitation Contribution : 6.2074 %
||T1||/||T2|| : 3.8871
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.240041 |
| 1 1 | 2 5 | 222 | | 0.833941 |
| 2 2 | 1 1 | 276 | | -0.251193 |
| 3 3 | 1 1 | 307 | | -0.251193 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.059313 |
| 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | 0.050498 |
| 2 1 2 1 | 2 2 1 5 | 277 222 | 38448 | 0.050621 |
| 3 1 3 1 | 2 2 1 5 | 308 222 | 47500 | 0.050621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9436
Printed all single excitations greater than 0.193693
Printed all double excitations greater than 0.049829
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 237153
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2861669571 7.7869990173
2 0.3180522856 8.6546429436
3 0.4497583937 12.2385484534
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.954889955530618
@@ 1 2 -112.923004626963177
@@ 1 3 -112.791298518882456
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9286 %
Double Excitation Contribution (+/-): 0.4701 % / 0.6013 %
||T1||/||T2|| : 9.6093
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.645097 |
| 2 2 | 2 1 | 277 | | 0.235154 |
| 3 3 | 1 1 | 307 | | 0.645097 |
| 3 3 | 2 1 | 308 | | 0.235154 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.041783 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.198926
Printed all double excitations greater than 0.020701
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7104 %
Double Excitation Contribution (+/-): 0.1799 % / 1.1096 %
||T1||/||T2|| : 8.7489
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | -0.649873 |
| 2 2 | 2 1 | 277 | | -0.232957 |
| 3 3 | 1 1 | 307 | | 0.649873 |
| 3 3 | 2 1 | 308 | | 0.232957 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | 0.055837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.198706
Printed all double excitations greater than 0.022712
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2385 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4499 %
Double Excitation Contribution (+/-): 0.2995 % / 1.2506 %
||T1||/||T2|| : 7.9694
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.948707 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 276 221 | (-) 38171 | 0.029150 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.031235 |
| 3 1 3 1 | 1 1 1 5 | 307 221 | (-) 47192 | 0.029150 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.031235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9506
Printed all single excitations greater than 0.198444
Printed all double excitations greater than 0.024901
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3056428969 8.3169662987
2 0.4971480191 13.5280857560
3 0.5395204106 14.6810971819
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.935414015704382
@@ 2 2 -112.743908893545594
@@ 2 3 -112.701536502011479
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3170 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7050 %
Double Excitation Contribution : 5.2950 %
||T1||/||T2|| : 4.2291
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.908112 |
| 2 1 | 2 5 | 126 | | 0.272634 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.052720 |
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.065286 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.078202 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.054993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.194633
Printed all double excitations greater than 0.046022
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.7199 %
Double Excitation Contribution : 13.2801 %
||T1||/||T2|| : 2.5554
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.844561 |
| 2 1 | 2 4 | 95 | | 0.247112 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.207879 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.108740 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | 0.102517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9165
Printed all single excitations greater than 0.186247
Printed all double excitations greater than 0.072884
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6811 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8201 %
Double Excitation Contribution : 5.1799 %
||T1||/||T2|| : 4.2785
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 156 | | 0.496786 |
| 2 1 | 1 5 | 125 | | 0.205815 |
| 2 1 | 2 5 | 126 | | -0.780030 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.058859 |
| 2 1 1 1 | 26 23 3 4 | 88 188 | 42350 | 0.045938 |
| 2 1 1 1 | 17 13 3 5 | 79 233 | 52511 | -0.057507 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.064222 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.194751
Printed all double excitations greater than 0.045519
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2254670708 6.1352710891
2 0.4420359423 12.0284098595
3 0.5230117192 14.2318728388
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -113.015589841850982
@@ 2 2 -112.799020970347627
@@ 2 3 -112.718045193360169
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0106 %
Double Excitation Contribution (+/-): 0.1737 % / 0.8157 %
||T1||/||T2|| : 10.0036
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.915738 |
| 2 1 | 2 5 | 126 | | 0.355074 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.022365 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.026690 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.020253 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.022942 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.199008
Printed all double excitations greater than 0.019894
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9054 %
Double Excitation Contribution (+/-): 0.3641 % / 1.7305 %
||T1||/||T2|| : 6.8368
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | -0.910302 |
| 2 1 | 2 4 | 95 | | -0.334115 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.034901 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.047642 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | -0.036961 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | 0.031360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.197894
Printed all double excitations greater than 0.028945
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3330 %
Double Excitation Contribution (+/-): 0.2948 % / 1.3722 %
||T1||/||T2|| : 7.6804
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 156 | | 0.523833 |
| 2 1 | 1 5 | 125 | | 0.291574 |
| 2 1 | 2 5 | 126 | | -0.771870 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.037906 |
| 2 1 1 1 | 17 13 3 5 | 79 233 | (-) 52511 | 0.026623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.198326
Printed all double excitations greater than 0.025822
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3056428969 8.3169662987
2 0.4971480191 13.5280857560
3 0.5395204106 14.6810971819
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.935414015704367
@@ 3 2 -112.743908893545594
@@ 3 3 -112.701536502011564
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3170 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7050 %
Double Excitation Contribution : 5.2950 %
||T1||/||T2|| : 4.2291
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.908112 |
| 3 1 | 2 5 | 126 | | 0.272634 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.078202 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.065286 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.052720 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.054993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.194633
Printed all double excitations greater than 0.046022
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.7199 %
Double Excitation Contribution : 13.2801 %
||T1||/||T2|| : 2.5554
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.844561 |
| 3 1 | 2 4 | 95 | | 0.247112 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.108740 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.207879 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | 0.102517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9165
Printed all single excitations greater than 0.186247
Printed all double excitations greater than 0.072884
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6811 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8201 %
Double Excitation Contribution : 5.1799 %
||T1||/||T2|| : 4.2785
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 172 | | 0.496786 |
| 3 1 | 1 5 | 125 | | 0.205815 |
| 3 1 | 2 5 | 126 | | -0.780030 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.058859 |
| 3 1 1 1 | 26 23 3 4 | 88 188 | 42350 | 0.045938 |
| 3 1 1 1 | 16 37 3 5 | 78 257 | 57934 | -0.057507 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.064222 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.194751
Printed all double excitations greater than 0.045519
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2254670708 6.1352710891
2 0.4420359423 12.0284098595
3 0.5230117193 14.2318728388
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -113.015589841850868
@@ 3 2 -112.799020970347470
@@ 3 3 -112.718045193359529
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0106 %
Double Excitation Contribution (+/-): 0.1737 % / 0.8157 %
||T1||/||T2|| : 10.0036
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.915738 |
| 3 1 | 2 5 | 126 | | 0.355074 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.026690 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.022365 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.020253 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.022942 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.199008
Printed all double excitations greater than 0.019894
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9054 %
Double Excitation Contribution (+/-): 0.3641 % / 1.7305 %
||T1||/||T2|| : 6.8368
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | -0.910302 |
| 3 1 | 2 4 | 95 | | -0.334115 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.036961 |
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.047642 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.034901 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | 0.031360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.197894
Printed all double excitations greater than 0.028945
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3330 %
Double Excitation Contribution (+/-): 0.2948 % / 1.3722 %
||T1||/||T2|| : 7.6804
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 172 | | 0.523833 |
| 3 1 | 1 5 | 125 | | 0.291574 |
| 3 1 | 2 5 | 126 | | -0.771870 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.037906 |
| 3 1 1 1 | 16 37 3 5 | 78 257 | (-) 57934 | 0.026623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.198326
Printed all double excitations greater than 0.025822
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 99072
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3453516647 9.3974968352
2 0.3505957705 9.5401962141
3 0.6223352458 16.9346034814
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.895705247926614
@@ 4 2 -112.890461142087673
@@ 4 3 -112.618721666791387
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6177 %
Double Excitation Contribution : 5.3823 %
||T1||/||T2|| : 4.1928
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | -0.640103 |
| 2 3 | 2 1 | 113 | | -0.228204 |
| 3 2 | 1 1 | 81 | | 0.640103 |
| 3 2 | 2 1 | 82 | | 0.228204 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.068034 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.068034 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.068034 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.068034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.194543
Printed all double excitations greater than 0.046400
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2972 %
Double Excitation Contribution : 7.7028 %
||T1||/||T2|| : 3.4616
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.633419 |
| 2 3 | 2 1 | 113 | | 0.226770 |
| 3 2 | 1 1 | 81 | | 0.633419 |
| 3 2 | 2 1 | 82 | | 0.226770 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.073575 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.076419 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.076419 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.086511 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.086511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.192143
Printed all double excitations greater than 0.055508
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2761 %
Double Excitation Contribution : 6.7239 %
||T1||/||T2|| : 3.7246
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | -0.229870 |
| 2 3 | 2 1 | 113 | | 0.635027 |
| 3 2 | 1 1 | 81 | | -0.229880 |
| 3 2 | 2 1 | 82 | | 0.635055 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | -0.076986 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | -0.061036 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.061033 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.076983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.193159
Printed all double excitations greater than 0.051861
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 198002
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3180536790 8.6546808597
2 0.3391845894 9.2296821814
3 0.6200748625 16.8730953214
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.923003233570299
@@ 4 2 -112.901872323169499
@@ 4 3 -112.620982050146594
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7104 %
Double Excitation Contribution (+/-): 0.1799 % / 1.1097 %
||T1||/||T2|| : 8.7490
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.649859 |
| 2 3 | 2 1 | 113 | | 0.232999 |
| 3 2 | 1 1 | 81 | | 0.649859 |
| 3 2 | 2 1 | 82 | | 0.232999 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.024012 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.024012 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.031829 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.031829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.198706
Printed all double excitations greater than 0.022712
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0467 %
Double Excitation Contribution (+/-): 0.1958 % / 1.7575 %
||T1||/||T2|| : 7.0849
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.651829 |
| 2 3 | 2 1 | 113 | | 0.230716 |
| 3 2 | 1 1 | 81 | | -0.651828 |
| 3 2 | 2 1 | 82 | | -0.230716 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.037875 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.041157 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.041156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.198037
Printed all double excitations greater than 0.027952
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0178 %
Double Excitation Contribution (+/-): 0.3028 % / 1.6794 %
||T1||/||T2|| : 7.0320
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | -0.229999 |
| 2 3 | 2 1 | 113 | | 0.652240 |
| 3 2 | 1 1 | 81 | | -0.229947 |
| 3 2 | 2 1 | 82 | | 0.652091 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.038401 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.032578 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.032586 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.038410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.198008
Printed all double excitations greater than 0.028158
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 337
Number of t2 amplitudes : 118408
Total number of amplitudes in ccsd : 118745
Iter. 1: Coupled cluster RSTAR energy : -113.2410569126096931
Iter. 1: Coupled cluster CC3 energy : -113.2648901572471374
Iter. 2: Coupled cluster CC3 energy : -113.2630836341210880
Iter. 3: Coupled cluster CC3 energy : -113.2637622110822946
Iter. 4: Coupled cluster CC3 energy : -113.2640416327234334
Iter. 5: Coupled cluster CC3 energy : -113.2640208621858733
Iter. 6: Coupled cluster CC3 energy : -113.2640276593792237
Iter. 7: Coupled cluster CC3 energy : -113.2640296990925322
Iter. 8: Coupled cluster CC3 energy : -113.2640296376329587
Iter. 9: Coupled cluster CC3 energy : -113.2640296018690407
Iter. 10: Coupled cluster CC3 energy : -113.2640296079713949
CC3 energy converged to within 0.10D-07 is -113.264029607971
Final 2-norm of the CC vector function: 7.64427880D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.7815660841
Total RSTAR energy: -113.2410569126
Total CC3 energy: -113.2640296080
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 118745
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.503470
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3501541001 9.5281777515
2 0.4562755639 12.4158896742
3 0.4937137677 13.4346350214
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.913875507836181
@@ 1 2 -112.807754044095788
@@ 1 3 -112.770315840316641
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2364 %
Double Excitation Contribution : 7.7636 %
||T1||/||T2|| : 3.4468
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.634137 |
| 2 2 | 2 1 | 277 | | 0.223114 |
| 3 3 | 1 1 | 307 | | -0.634137 |
| 3 3 | 2 1 | 308 | | -0.223114 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.096143 |
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.075717 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.096143 |
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | 0.075717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.192080
Printed all double excitations greater than 0.055727
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8194 %
Double Excitation Contribution : 9.1806 %
||T1||/||T2|| : 3.1452
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.808289 |
| 2 2 | 1 1 | 276 | | 0.316612 |
| 3 3 | 1 1 | 307 | | 0.316612 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.066687 |
| 2 1 2 1 | 1 1 1 5 | 276 221 | 38171 | 0.067983 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.074800 |
| 3 1 3 1 | 1 1 1 5 | 307 221 | 47192 | 0.067983 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.074800 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.062387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9395
Printed all single excitations greater than 0.190598
Printed all double excitations greater than 0.060599
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7030 %
Double Excitation Contribution : 8.2970 %
||T1||/||T2|| : 3.3245
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 222 | | 0.854460 |
| 2 2 | 1 1 | 276 | | -0.224180 |
| 3 3 | 1 1 | 307 | | -0.224180 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.066795 |
| 2 1 2 1 | 2 2 1 5 | 277 222 | 38448 | 0.061820 |
| 3 1 3 1 | 2 2 1 5 | 308 222 | 47500 | 0.061820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9180
Printed all single excitations greater than 0.191523
Printed all double excitations greater than 0.057609
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= 0.493714
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.350183 9.528951
2 0.456327 12.417302
3 0.493759 13.435862
Converged root to diff. -0.000045 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.770270766047588
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2426 %
Double Excitation Contribution : 7.7574 %
||T1||/||T2|| : 3.4483
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.634158 |
| 2 2 | 2 1 | 277 | | 0.223130 |
| 3 3 | 1 1 | 307 | | -0.634158 |
| 3 3 | 2 1 | 308 | | -0.223130 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.096091 |
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.075674 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.096091 |
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | 0.075674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.192086
Printed all double excitations greater than 0.055704
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8299 %
Double Excitation Contribution : 9.1701 %
||T1||/||T2|| : 3.1472
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.808141 |
| 2 2 | 1 1 | 276 | | 0.316867 |
| 3 3 | 1 1 | 307 | | 0.316867 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.066620 |
| 2 1 2 1 | 1 1 1 5 | 276 221 | 38171 | 0.067938 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.074734 |
| 3 1 3 1 | 1 1 1 5 | 307 221 | 47192 | 0.067938 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.074734 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.062292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9395
Printed all single excitations greater than 0.190609
Printed all double excitations greater than 0.060564
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7130 %
Double Excitation Contribution : 8.2870 %
||T1||/||T2|| : 3.3267
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 222 | | 0.854452 |
| 2 2 | 1 1 | 276 | | -0.224135 |
| 3 3 | 1 1 | 307 | | -0.224135 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.066766 |
| 2 1 2 1 | 2 2 1 5 | 277 222 | 38448 | 0.061774 |
| 3 1 3 1 | 2 2 1 5 | 308 222 | 47500 | 0.061774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9180
Printed all single excitations greater than 0.191534
Printed all double excitations greater than 0.057574
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= 0.456327
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.350285 9.531736
2 0.456517 12.422467
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= 0.456517
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.350285 9.531728
2 0.456517 12.422448
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 -112.807513029538896
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2762 %
Double Excitation Contribution : 7.7238 %
||T1||/||T2|| : 3.4565
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.634266 |
| 2 2 | 2 1 | 277 | | 0.223222 |
| 3 3 | 1 1 | 307 | | -0.634266 |
| 3 3 | 2 1 | 308 | | -0.223222 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.095777 |
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.075415 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.095777 |
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | 0.075415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.192121
Printed all double excitations greater than 0.055583
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8713 %
Double Excitation Contribution : 9.1287 %
||T1||/||T2|| : 3.1551
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.806727 |
| 2 2 | 1 1 | 276 | | 0.318776 |
| 3 3 | 1 1 | 307 | | 0.318776 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.066323 |
| 2 1 2 1 | 1 1 1 5 | 276 221 | 38171 | 0.067672 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.074435 |
| 3 1 3 1 | 1 1 1 5 | 307 221 | 47192 | 0.067672 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.074435 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.062184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9394
Printed all single excitations greater than 0.190653
Printed all double excitations greater than 0.060427
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.350285
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.350572 9.539544
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.350572
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.350571 9.539533
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.913458197936322
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3616 %
Double Excitation Contribution : 7.6384 %
||T1||/||T2|| : 3.4773
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.634543 |
| 2 2 | 2 1 | 277 | | 0.223446 |
| 3 3 | 1 1 | 307 | | -0.634543 |
| 3 3 | 2 1 | 308 | | -0.223446 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.094995 |
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.074795 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.094995 |
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | 0.074795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.192210
Printed all double excitations greater than 0.055275
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 237153
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.449758
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2908352340 7.9140292942
2 0.3208824038 8.7316543768
3 0.4389871298 11.9454474521
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.973194373970458
@@ 1 2 -112.943147204142264
@@ 1 3 -112.825042478175462
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6121 %
Double Excitation Contribution (+/-): 0.6806 % / 0.7074 %
||T1||/||T2|| : 8.4291
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.645312 |
| 2 2 | 2 1 | 277 | | 0.231097 |
| 3 3 | 1 1 | 307 | | 0.645312 |
| 3 3 | 2 1 | 308 | | 0.231097 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.053652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.198607
Printed all double excitations greater than 0.023562
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3016 %
Double Excitation Contribution (+/-): 0.2094 % / 1.4889 %
||T1||/||T2|| : 7.6079
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | -0.649592 |
| 2 2 | 2 1 | 277 | | -0.228796 |
| 3 3 | 1 1 | 307 | | 0.649592 |
| 3 3 | 2 1 | 308 | | 0.228796 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | 0.069838 |
| 3 2 3 2 | 2 1 1 1 | 308 276 | (-) 47554 | 0.027550 |
| 3 2 3 2 | 1 2 1 1 | 307 277 | (-) 47248 | 0.027550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.198294
Printed all double excitations greater than 0.026064
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9571 %
Double Excitation Contribution (+/-): 0.3823 % / 1.6607 %
||T1||/||T2|| : 6.9245
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.951274 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 276 221 | (-) 38171 | 0.034327 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.037324 |
| 3 1 3 1 | 1 1 1 5 | 307 221 | (-) 47192 | 0.034327 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.037324 |
| 1 2 2 1 | 1 1 1 5 | 156 125 | (-) 69168 | -0.031550 |
| 1 3 3 1 | 1 1 1 5 | 172 125 | (-) 97435 | -0.031550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9550
Printed all single excitations greater than 0.197947
Printed all double excitations greater than 0.028586
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= 0.438987
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.290837 7.914072
2 0.320893 8.731938
3 0.439053 11.947242
Converged root to diff. -0.000066 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.824976520509097
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6136 %
Double Excitation Contribution (+/-): 0.6794 % / 0.7070 %
||T1||/||T2|| : 8.4339
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.645316 |
| 2 2 | 2 1 | 277 | | 0.231112 |
| 3 3 | 1 1 | 307 | | 0.645316 |
| 3 3 | 2 1 | 308 | | 0.231112 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.053592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.198609
Printed all double excitations greater than 0.023549
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3035 %
Double Excitation Contribution (+/-): 0.2093 % / 1.4872 %
||T1||/||T2|| : 7.6122
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | -0.649596 |
| 2 2 | 2 1 | 277 | | -0.228816 |
| 3 3 | 1 1 | 307 | | 0.649596 |
| 3 3 | 2 1 | 308 | | 0.228816 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | 0.069773 |
| 3 2 3 2 | 2 1 1 1 | 308 276 | (-) 47554 | 0.027527 |
| 3 2 3 2 | 1 2 1 1 | 307 277 | (-) 47248 | 0.027527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.198296
Printed all double excitations greater than 0.026050
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9585 %
Double Excitation Contribution (+/-): 0.3819 % / 1.6595 %
||T1||/||T2|| : 6.9271
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.951281 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 276 221 | (-) 38171 | 0.034322 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.037308 |
| 3 1 3 1 | 1 1 1 5 | 307 221 | (-) 47192 | 0.034322 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.037308 |
| 1 2 2 1 | 1 1 1 5 | 156 125 | (-) 69168 | -0.031538 |
| 1 3 3 1 | 1 1 1 5 | 172 125 | (-) 97435 | -0.031538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9550
Printed all single excitations greater than 0.197948
Printed all double excitations greater than 0.028576
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= 0.320893
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.290825 7.913759
2 0.320997 8.734774
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= 0.320997
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.290825 7.913764
2 0.320997 8.734778
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.943032411015039
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6327 %
Double Excitation Contribution (+/-): 0.6637 % / 0.7036 %
||T1||/||T2|| : 8.4934
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.645343 |
| 2 2 | 2 1 | 277 | | 0.231292 |
| 3 3 | 1 1 | 307 | | 0.645343 |
| 3 3 | 2 1 | 308 | | 0.231292 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.052681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.198628
Printed all double excitations greater than 0.023386
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3279 %
Double Excitation Contribution (+/-): 0.2082 % / 1.4639 %
||T1||/||T2|| : 7.6685
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | -0.649647 |
| 2 2 | 2 1 | 277 | | -0.229005 |
| 3 3 | 1 1 | 307 | | 0.649647 |
| 3 3 | 2 1 | 308 | | 0.229005 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | 0.068828 |
| 3 2 3 2 | 2 1 1 1 | 308 276 | (-) 47554 | 0.027131 |
| 3 2 3 2 | 1 2 1 1 | 307 277 | (-) 47248 | 0.027131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.198321
Printed all double excitations greater than 0.025862
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.290825
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.290827 7.913802
Converged root to diff. -0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.973202718624094
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6372 %
Double Excitation Contribution (+/-): 0.6602 % / 0.7027 %
||T1||/||T2|| : 8.5075
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.645352 |
| 2 2 | 2 1 | 277 | | 0.231322 |
| 3 3 | 1 1 | 307 | | 0.645352 |
| 3 3 | 2 1 | 308 | | 0.231322 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.052474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.198633
Printed all double excitations greater than 0.023348
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.539520
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3009578609 8.1894799848
2 0.4814933609 13.1021008389
3 0.5316526031 14.4670032493
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.963071747040203
@@ 2 2 -112.782536247039388
@@ 2 3 -112.732377004866393
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0032 %
Double Excitation Contribution : 6.9968 %
||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 1 | 1 5 | 125 | | 0.906040 |
| 2 1 | 2 5 | 126 | | 0.257227 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.066513 |
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.082034 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.094840 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.060463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.192876
Printed all double excitations greater than 0.052903
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.6762 %
Double Excitation Contribution : 24.3238 %
||T1||/||T2|| : 1.7639
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.783326 |
| 2 1 | 2 4 | 95 | | 0.235776 |
| 2 1 | 2 5 | 126 | | -0.204361 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.294611 |
| 2 1 1 1 | 29 22 1 4 | 29 187 | 42065 | 0.103350 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.155203 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | 0.158134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9260
Printed all single excitations greater than 0.173984
Printed all double excitations greater than 0.098638
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9761 %
Double Excitation Contribution : 7.0239 %
||T1||/||T2|| : 3.6383
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 156 | | 0.242786 |
| 2 1 | 1 4 | 94 | | -0.218298 |
| 2 1 | 1 5 | 125 | | 0.213233 |
| 2 1 | 2 5 | 126 | | -0.866619 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.062810 |
| 2 1 1 1 | 26 23 3 4 | 88 188 | 42350 | 0.054217 |
| 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.066357 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.087926 |
| 1 1 2 1 | 15 23 1 4 | 170 188 | 42432 | -0.056049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.192848
Printed all double excitations greater than 0.053005
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= 0.531653
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.300997 8.190537
2 0.481557 13.103819
3 0.531694 14.468139
Converged root to diff. -0.000042 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.732335266297667
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0074 %
Double Excitation Contribution : 6.9926 %
||T1||/||T2|| : 3.6470
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.906033 |
| 2 1 | 2 5 | 126 | | 0.257272 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.066467 |
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.082016 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.094791 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.060448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.192881
Printed all double excitations greater than 0.052887
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.7136 %
Double Excitation Contribution : 24.2864 %
||T1||/||T2|| : 1.7657
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.783530 |
| 2 1 | 2 4 | 95 | | 0.235816 |
| 2 1 | 2 5 | 126 | | -0.204277 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.294391 |
| 2 1 1 1 | 29 22 1 4 | 29 187 | 42065 | 0.103275 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.155046 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | 0.158039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9261
Printed all single excitations greater than 0.174027
Printed all double excitations greater than 0.098562
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9819 %
Double Excitation Contribution : 7.0181 %
||T1||/||T2|| : 3.6399
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 156 | | 0.242814 |
| 2 1 | 1 4 | 94 | | -0.218279 |
| 2 1 | 1 5 | 125 | | 0.213238 |
| 2 1 | 2 5 | 126 | | -0.866652 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.062780 |
| 2 1 1 1 | 26 23 3 4 | 88 188 | 42350 | 0.054208 |
| 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.066330 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.087893 |
| 1 1 2 1 | 15 23 1 4 | 170 188 | 42432 | -0.056026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.192854
Printed all double excitations greater than 0.052984
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= 0.481557
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.301234 8.196993
2 0.481954 13.114626
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= 0.481954
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.301232 8.196949
2 0.481951 13.114553
Converged root to diff. 0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.782078655110709
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0412 %
Double Excitation Contribution : 6.9588 %
||T1||/||T2|| : 3.6565
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.906048 |
| 2 1 | 2 5 | 126 | | 0.257539 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.066109 |
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.081777 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.094421 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.060362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.192916
Printed all double excitations greater than 0.052759
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.9727 %
Double Excitation Contribution : 24.0273 %
||T1||/||T2|| : 1.7782
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.784944 |
| 2 1 | 2 4 | 95 | | 0.236049 |
| 2 1 | 2 5 | 126 | | -0.203775 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.292819 |
| 2 1 1 1 | 29 22 1 4 | 29 187 | 42065 | 0.102740 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.153952 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | 0.157198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9263
Printed all single excitations greater than 0.174325
Printed all double excitations greater than 0.098035
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.301232
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.302020 8.218384
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.302020
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.302017 8.218308
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.962012332746980
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2183 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1495 %
Double Excitation Contribution : 6.8505 %
||T1||/||T2|| : 3.6875
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.906065 |
| 2 1 | 2 5 | 126 | | 0.258536 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.065000 |
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.081046 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.093241 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.060076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.193028
Printed all double excitations greater than 0.052347
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.523012
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2221290735 6.0444395633
2 0.4377112692 11.9107295187
3 0.5137929758 13.9810180677
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -113.041900534468681
@@ 2 2 -112.826318338790728
@@ 2 3 -112.750236632213415
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6757 %
Double Excitation Contribution (+/-): 0.2297 % / 1.0946 %
||T1||/||T2|| : 8.6321
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.918188 |
| 2 1 | 2 5 | 126 | | 0.345337 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.027556 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.035285 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.023849 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.031258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.198671
Printed all double excitations greater than 0.023015
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0778 %
Double Excitation Contribution (+/-): 0.6800 % / 3.2422 %
||T1||/||T2|| : 4.9493
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | -0.901118 |
| 2 1 | 2 4 | 95 | | -0.330445 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.051862 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.076559 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | -0.053156 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | 0.057062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.196039
Printed all double excitations greater than 0.039609
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9810 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8826 %
Double Excitation Contribution (+/-): 0.4158 % / 2.7016 %
||T1||/||T2|| : 5.5747
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 156 | | 0.302844 |
| 2 1 | 1 5 | 125 | | 0.325255 |
| 2 1 | 2 5 | 126 | | -0.863818 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.062008 |
| 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.068151 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | 0.035545 |
| 4 1 1 3 | 3 9 2 1 | 19 180 | (-) 101599 | 0.043310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.196858
Printed all double excitations greater than 0.035313
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= 0.513793
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222164 6.045396
2 0.437732 11.911291
3 0.513845 13.982425
Converged root to diff. -0.000052 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.750184927155061
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6758 %
Double Excitation Contribution (+/-): 0.2296 % / 1.0946 %
||T1||/||T2|| : 8.6324
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.918181 |
| 2 1 | 2 5 | 126 | | 0.345364 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.027547 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.035288 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.023849 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.031260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.198671
Printed all double excitations greater than 0.023015
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0870 %
Double Excitation Contribution (+/-): 0.6781 % / 3.2349 %
||T1||/||T2|| : 4.9554
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | -0.901171 |
| 2 1 | 2 4 | 95 | | -0.330468 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.051740 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.076462 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | -0.053053 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | 0.057020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.196048
Printed all double excitations greater than 0.039563
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8847 %
Double Excitation Contribution (+/-): 0.4155 % / 2.6999 %
||T1||/||T2|| : 5.5767
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 156 | | 0.302885 |
| 2 1 | 1 5 | 125 | | 0.325285 |
| 2 1 | 2 5 | 126 | | -0.863803 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.061992 |
| 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.068127 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | 0.035534 |
| 4 1 1 3 | 3 9 2 1 | 19 180 | (-) 101599 | 0.043294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.196860
Printed all double excitations greater than 0.035301
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= 0.437732
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222534 6.055461
2 0.437936 11.916842
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= 0.437936
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222533 6.055442
2 0.437937 11.916874
Converged root to diff. -0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.826092534104333
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6851 %
Double Excitation Contribution (+/-): 0.2282 % / 1.0867 %
||T1||/||T2|| : 8.6633
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.918117 |
| 2 1 | 2 5 | 126 | | 0.345670 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.027387 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.035087 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.023747 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.031029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.198681
Printed all double excitations greater than 0.022934
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1765 %
Double Excitation Contribution (+/-): 0.6603 % / 3.1632 %
||T1||/||T2|| : 5.0154
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | -0.901709 |
| 2 1 | 2 4 | 95 | | -0.330566 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.050869 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.075277 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | -0.052236 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | 0.056167 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.196139
Printed all double excitations greater than 0.039107
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.222533
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223440 6.080100
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.223440
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223437 6.080033
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -113.040592504165318
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7066 %
Double Excitation Contribution (+/-): 0.2249 % / 1.0686 %
||T1||/||T2|| : 8.7357
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.917956 |
| 2 1 | 2 5 | 126 | | 0.346412 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.027005 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.034656 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.023516 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.030495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.198702
Printed all double excitations greater than 0.022746
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.539520
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3009578609 8.1894799848
2 0.4814933609 13.1021008389
3 0.5316526031 14.4670032493
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.963071747040203
@@ 3 2 -112.782536247039388
@@ 3 3 -112.732377004866265
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0032 %
Double Excitation Contribution : 6.9968 %
||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 | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.906040 |
| 3 1 | 2 5 | 126 | | 0.257227 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.094840 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.082034 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.066513 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.060463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.192876
Printed all double excitations greater than 0.052903
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.6762 %
Double Excitation Contribution : 24.3238 %
||T1||/||T2|| : 1.7639
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.783326 |
| 3 1 | 2 4 | 95 | | 0.235776 |
| 3 1 | 2 5 | 126 | | -0.204361 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.155203 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.294611 |
| 3 1 1 1 | 29 22 2 4 | 60 187 | 42096 | 0.103350 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | 0.158134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9260
Printed all single excitations greater than 0.173984
Printed all double excitations greater than 0.098638
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9761 %
Double Excitation Contribution : 7.0239 %
||T1||/||T2|| : 3.6383
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 172 | | 0.242786 |
| 3 1 | 1 4 | 94 | | -0.218298 |
| 3 1 | 1 5 | 125 | | 0.213233 |
| 3 1 | 2 5 | 126 | | -0.866619 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.062810 |
| 3 1 1 1 | 26 23 3 4 | 88 188 | 42350 | 0.054217 |
| 3 1 1 1 | 15 23 5 4 | 139 188 | 42401 | -0.056049 |
| 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.066357 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.087926 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.192848
Printed all double excitations greater than 0.053005
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= 0.531653
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.300997 8.190537
2 0.481557 13.103819
3 0.531694 14.468139
Converged root to diff. -0.000042 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.732335266297525
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0074 %
Double Excitation Contribution : 6.9926 %
||T1||/||T2|| : 3.6470
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.906033 |
| 3 1 | 2 5 | 126 | | 0.257272 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.094791 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.082016 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.066467 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.060448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.192881
Printed all double excitations greater than 0.052887
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.7136 %
Double Excitation Contribution : 24.2864 %
||T1||/||T2|| : 1.7657
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.783530 |
| 3 1 | 2 4 | 95 | | 0.235816 |
| 3 1 | 2 5 | 126 | | -0.204277 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.155046 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.294391 |
| 3 1 1 1 | 29 22 2 4 | 60 187 | 42096 | 0.103275 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | 0.158039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9261
Printed all single excitations greater than 0.174027
Printed all double excitations greater than 0.098562
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9819 %
Double Excitation Contribution : 7.0181 %
||T1||/||T2|| : 3.6399
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 172 | | 0.242814 |
| 3 1 | 1 4 | 94 | | -0.218279 |
| 3 1 | 1 5 | 125 | | 0.213238 |
| 3 1 | 2 5 | 126 | | -0.866652 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.062780 |
| 3 1 1 1 | 26 23 3 4 | 88 188 | 42350 | 0.054208 |
| 3 1 1 1 | 15 23 5 4 | 139 188 | 42401 | -0.056026 |
| 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.066330 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.087893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.192854
Printed all double excitations greater than 0.052984
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= 0.481557
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.301234 8.196993
2 0.481954 13.114626
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= 0.481954
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.301232 8.196949
2 0.481951 13.114553
Converged root to diff. 0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.782078655110709
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0412 %
Double Excitation Contribution : 6.9588 %
||T1||/||T2|| : 3.6565
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.906048 |
| 3 1 | 2 5 | 126 | | 0.257539 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.094421 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.081777 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.066109 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.060362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.192916
Printed all double excitations greater than 0.052759
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.9727 %
Double Excitation Contribution : 24.0273 %
||T1||/||T2|| : 1.7782
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.784944 |
| 3 1 | 2 4 | 95 | | 0.236049 |
| 3 1 | 2 5 | 126 | | -0.203775 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.153952 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.292819 |
| 3 1 1 1 | 29 22 2 4 | 60 187 | 42096 | 0.102740 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | 0.157198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9263
Printed all single excitations greater than 0.174325
Printed all double excitations greater than 0.098035
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.301232
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.302020 8.218384
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.302020
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.302017 8.218308
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.962012332746994
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2183 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1495 %
Double Excitation Contribution : 6.8505 %
||T1||/||T2|| : 3.6875
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.906065 |
| 3 1 | 2 5 | 126 | | 0.258536 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.093241 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.081046 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.065000 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.060076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.193028
Printed all double excitations greater than 0.052347
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.523012
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2221290735 6.0444395633
2 0.4377112692 11.9107295187
3 0.5137929758 13.9810180677
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -113.041900534468695
@@ 3 2 -112.826318338790742
@@ 3 3 -112.750236632213301
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6757 %
Double Excitation Contribution (+/-): 0.2297 % / 1.0946 %
||T1||/||T2|| : 8.6321
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.918188 |
| 3 1 | 2 5 | 126 | | 0.345337 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.035285 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.027556 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.023849 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.031258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.198671
Printed all double excitations greater than 0.023015
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0778 %
Double Excitation Contribution (+/-): 0.6800 % / 3.2422 %
||T1||/||T2|| : 4.9493
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | -0.901118 |
| 3 1 | 2 4 | 95 | | -0.330445 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.053156 |
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.076559 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.051862 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | 0.057062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.196039
Printed all double excitations greater than 0.039609
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9810 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8826 %
Double Excitation Contribution (+/-): 0.4158 % / 2.7016 %
||T1||/||T2|| : 5.5747
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 172 | | 0.302844 |
| 3 1 | 1 5 | 125 | | 0.325255 |
| 3 1 | 2 5 | 126 | | -0.863818 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.062008 |
| 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.068151 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | 0.035545 |
| 2 2 3 1 | 2 6 1 5 | 113 130 | (-) 94593 | 0.043310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.196858
Printed all double excitations greater than 0.035313
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= 0.513793
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222164 6.045396
2 0.437732 11.911291
3 0.513845 13.982425
Converged root to diff. -0.000052 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.750184927154933
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6758 %
Double Excitation Contribution (+/-): 0.2296 % / 1.0946 %
||T1||/||T2|| : 8.6324
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.918181 |
| 3 1 | 2 5 | 126 | | 0.345364 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.035288 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.027547 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.023849 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.031260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.198671
Printed all double excitations greater than 0.023015
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0870 %
Double Excitation Contribution (+/-): 0.6781 % / 3.2349 %
||T1||/||T2|| : 4.9554
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | -0.901171 |
| 3 1 | 2 4 | 95 | | -0.330468 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.053053 |
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.076462 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.051740 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | 0.057020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.196048
Printed all double excitations greater than 0.039563
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8847 %
Double Excitation Contribution (+/-): 0.4155 % / 2.6999 %
||T1||/||T2|| : 5.5767
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 172 | | 0.302885 |
| 3 1 | 1 5 | 125 | | 0.325285 |
| 3 1 | 2 5 | 126 | | -0.863803 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.061992 |
| 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.068127 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | 0.035534 |
| 2 2 3 1 | 2 6 1 5 | 113 130 | (-) 94593 | 0.043294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.196860
Printed all double excitations greater than 0.035301
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= 0.437732
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222534 6.055461
2 0.437936 11.916842
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= 0.437936
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222533 6.055442
2 0.437937 11.916874
Converged root to diff. -0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.826092534104333
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6851 %
Double Excitation Contribution (+/-): 0.2282 % / 1.0867 %
||T1||/||T2|| : 8.6633
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.918117 |
| 3 1 | 2 5 | 126 | | 0.345670 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.035087 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.027387 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.023747 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.031029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.198681
Printed all double excitations greater than 0.022934
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1765 %
Double Excitation Contribution (+/-): 0.6603 % / 3.1632 %
||T1||/||T2|| : 5.0154
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | -0.901709 |
| 3 1 | 2 4 | 95 | | -0.330566 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.052236 |
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.075277 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.050869 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | 0.056167 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.196139
Printed all double excitations greater than 0.039107
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.222533
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223440 6.080100
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.223440
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223437 6.080033
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -113.040592504165318
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7066 %
Double Excitation Contribution (+/-): 0.2249 % / 1.0686 %
||T1||/||T2|| : 8.7357
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.917956 |
| 3 1 | 2 5 | 126 | | 0.346412 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.034656 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.027005 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.023516 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.030495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.198702
Printed all double excitations greater than 0.022746
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 99072
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.622335
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3452067609 9.3935538024
2 0.3498038297 9.5186464075
3 0.6101315499 16.6025240234
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.918822847082780
@@ 4 2 -112.914225778292504
@@ 4 3 -112.653898058054068
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6740 %
Double Excitation Contribution : 7.3260 %
||T1||/||T2|| : 3.5567
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | -0.634251 |
| 2 3 | 2 1 | 113 | | -0.222892 |
| 3 2 | 1 1 | 81 | | 0.634251 |
| 3 2 | 2 1 | 82 | | 0.222892 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.085139 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.085139 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.085139 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.085139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.192535
Printed all double excitations greater than 0.054133
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8612 %
Double Excitation Contribution : 10.1388 %
||T1||/||T2|| : 2.9771
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.625944 |
| 2 3 | 2 1 | 113 | | 0.220056 |
| 3 2 | 1 1 | 81 | | 0.625944 |
| 3 2 | 2 1 | 82 | | 0.220056 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.094316 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.090015 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.090015 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.101926 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.101926 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.189590
Printed all double excitations greater than 0.063683
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.6025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.3670 %
Double Excitation Contribution : 93.6330 %
||T1||/||T2|| : 0.2608
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.080149 |
| 3 2 | 1 1 | 81 | | 0.080148 |
| 4 1 | 1 5 | 65 | | 0.208761 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 125 94 | 21143 | 0.199079 |
| 3 2 1 1 | 1 1 4 5 | 94 125 | 28118 | 0.199079 |
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.777171 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.285906 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.285905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9504
Printed all single excitations greater than 0.050466
Printed all double excitations greater than 0.193528
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= 0.610132
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.345233 9.394264
2 0.349841 9.519668
3 0.610524 16.613209
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= 0.610524
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.345232 9.394240
2 0.349840 9.519636
3 0.610512 16.612867
Converged root to diff. 0.000013 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.653517968730441
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6870 %
Double Excitation Contribution : 7.3130 %
||T1||/||T2|| : 3.5601
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | -0.634285 |
| 2 3 | 2 1 | 113 | | -0.222949 |
| 3 2 | 1 1 | 81 | | 0.634285 |
| 3 2 | 2 1 | 82 | | 0.222949 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.085020 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.085020 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.085020 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.085020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.192548
Printed all double excitations greater than 0.054085
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8772 %
Double Excitation Contribution : 10.1228 %
||T1||/||T2|| : 2.9797
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.625998 |
| 2 3 | 2 1 | 113 | | 0.220093 |
| 3 2 | 1 1 | 81 | | 0.625998 |
| 3 2 | 2 1 | 82 | | 0.220093 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.094183 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.089925 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.089925 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.101817 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.101817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.189607
Printed all double excitations greater than 0.063633
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.6129 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.4614 %
Double Excitation Contribution : 93.5386 %
||T1||/||T2|| : 0.2628
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.081002 |
| 3 2 | 1 1 | 81 | | 0.081003 |
| 4 1 | 1 5 | 65 | | 0.209383 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 125 94 | 21143 | 0.198822 |
| 3 2 1 1 | 1 1 4 5 | 94 125 | 28118 | 0.198822 |
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.776638 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.286009 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.286009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9502
Printed all single excitations greater than 0.050838
Printed all double excitations greater than 0.193431
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= 0.349840
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.345772 9.408939
2 0.350572 9.539548
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= 0.350572
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.345771 9.408901
2 0.350570 9.539499
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -112.913459454753749
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9368 %
Double Excitation Contribution : 7.0632 %
||T1||/||T2|| : 3.6274
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | -0.635113 |
| 2 3 | 2 1 | 113 | | -0.223501 |
| 3 2 | 1 1 | 81 | | 0.635113 |
| 3 2 | 2 1 | 82 | | 0.223501 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.082756 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.082756 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.082756 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.082756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.192807
Printed all double excitations greater than 0.053153
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1940 %
Double Excitation Contribution : 9.8060 %
||T1||/||T2|| : 3.0328
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.627054 |
| 2 3 | 2 1 | 113 | | 0.220802 |
| 3 2 | 1 1 | 81 | | 0.627054 |
| 3 2 | 2 1 | 82 | | 0.220802 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.091609 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.088086 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.088086 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.099678 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.099678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.189941
Printed all double excitations greater than 0.062629
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.345771
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.345780 9.409150
Converged root to diff. -0.000009 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.918249708523959
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4091 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9368 %
Double Excitation Contribution : 7.0632 %
||T1||/||T2|| : 3.6274
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | -0.635113 |
| 2 3 | 2 1 | 113 | | -0.223501 |
| 3 2 | 1 1 | 81 | | 0.635113 |
| 3 2 | 2 1 | 82 | | 0.223501 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.082756 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.082756 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.082756 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.082756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.192807
Printed all double excitations greater than 0.053153
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 198002
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.620075
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3207375198 8.7277118830
2 0.3387705369 9.2184152392
3 0.5714132100 15.5489443995
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.943292088127066
@@ 4 2 -112.925259071048487
@@ 4 3 -112.692616397988431
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2604 %
Double Excitation Contribution (+/-): 0.2112 % / 1.5285 %
||T1||/||T2|| : 7.5156
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.649484 |
| 2 3 | 2 1 | 113 | | 0.228540 |
| 3 2 | 1 1 | 81 | | 0.649484 |
| 3 2 | 2 1 | 82 | | 0.228540 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.030675 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.030675 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.040745 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.040745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198253
Printed all double excitations greater than 0.026379
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2184 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3472 %
Double Excitation Contribution (+/-): 0.2395 % / 2.4133 %
||T1||/||T2|| : 6.0578
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.650533 |
| 2 3 | 2 1 | 113 | | 0.225646 |
| 3 2 | 1 1 | 81 | | -0.650533 |
| 3 2 | 2 1 | 82 | | -0.225646 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.050339 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.033462 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.033462 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.050004 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.050004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.197329
Printed all double excitations greater than 0.032575
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.2190 %
Double Excitation Contribution (+/-): 7.7923 % / 88.9887 %
||T1||/||T2|| : 0.1824
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.116054 |
| 2 3 | 2 1 | 113 | | 0.042652 |
| 3 2 | 1 1 | 81 | | -0.116054 |
| 3 2 | 2 1 | 82 | | -0.042652 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 125 94 | (-) 21143 | 0.209321 |
| 3 2 1 1 | 1 1 4 5 | 94 125 | (+) 28118 | -0.223766 |
| 3 2 1 1 | 1 1 4 5 | 94 125 | (-) 28118 | 0.209322 |
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.729759 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.286524 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.286524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9301
Printed all single excitations greater than 0.035883
Printed all double excitations greater than 0.196755
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= 0.571413
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.320776 8.728761
2 0.338899 9.221900
3 0.573130 15.595656
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= 0.573130
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.320779 8.728849
2 0.338900 9.221949
3 0.573070 15.594037
Converged root to diff. 0.000060 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.690959275545353
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2729 %
Double Excitation Contribution (+/-): 0.2106 % / 1.5164 %
||T1||/||T2|| : 7.5433
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.649513 |
| 2 3 | 2 1 | 113 | | 0.228631 |
| 3 2 | 1 1 | 81 | | 0.649513 |
| 3 2 | 2 1 | 82 | | 0.228631 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.030448 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.030448 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.040490 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.040490 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198265
Printed all double excitations greater than 0.026284
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3669 %
Double Excitation Contribution (+/-): 0.2386 % / 2.3945 %
||T1||/||T2|| : 6.0810
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.650588 |
| 2 3 | 2 1 | 113 | | 0.225748 |
| 3 2 | 1 1 | 81 | | -0.650588 |
| 3 2 | 2 1 | 82 | | -0.225748 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.050009 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.033260 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.033260 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.049745 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.049745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.197349
Printed all double excitations greater than 0.032454
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5940 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.1742 %
Double Excitation Contribution (+/-): 7.7748 % / 89.0510 %
||T1||/||T2|| : 0.1811
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.115436 |
| 2 3 | 2 1 | 113 | | 0.041694 |
| 3 2 | 1 1 | 81 | | -0.115436 |
| 3 2 | 2 1 | 82 | | -0.041694 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 125 94 | (-) 21143 | 0.208675 |
| 3 2 1 1 | 1 1 4 5 | 94 125 | (+) 28118 | -0.223492 |
| 3 2 1 1 | 1 1 4 5 | 94 125 | (-) 28118 | 0.208675 |
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.730102 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.287037 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.287037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9301
Printed all single excitations greater than 0.035632
Printed all double excitations greater than 0.196800
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= 0.338900
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.320982 8.734377
2 0.339471 9.237482
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= 0.339471
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.320983 8.734399
2 0.339472 9.237497
Converged root to diff. -0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -112.924557834497662
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3245 %
Double Excitation Contribution (+/-): 0.2084 % / 1.4671 %
||T1||/||T2|| : 7.6606
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.649639 |
| 2 3 | 2 1 | 113 | | 0.228982 |
| 3 2 | 1 1 | 81 | | 0.649639 |
| 3 2 | 2 1 | 82 | | 0.228982 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.029523 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.029523 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.039433 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.039433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.198317
Printed all double excitations greater than 0.025888
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4486 %
Double Excitation Contribution (+/-): 0.2353 % / 2.3161 %
||T1||/||T2|| : 6.1801
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.650811 |
| 2 3 | 2 1 | 113 | | 0.226171 |
| 3 2 | 1 1 | 81 | | -0.650811 |
| 3 2 | 2 1 | 82 | | -0.226171 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.048641 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.032434 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.032434 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.048639 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.048639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.197432
Printed all double excitations greater than 0.031946
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.320983
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.321001 8.734874
Converged root to diff. -0.000017 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.943028896426796
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3273 %
Double Excitation Contribution (+/-): 0.2081 % / 1.4645 %
||T1||/||T2|| : 7.6671
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.649648 |
| 2 3 | 2 1 | 113 | | 0.228997 |
| 3 2 | 1 1 | 81 | | 0.649648 |
| 3 2 | 2 1 | 82 | | 0.228997 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.029478 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.029478 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.039384 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.039384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.198320
Printed all double excitations greater than 0.025866
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -112.7815660841
Total MP2 energy: -113.2414711391
Total CC2 energy: -113.2515246348
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3695018 | 10.05466 | 81096.281 | 96.05 |
| ^1A1 | 2 | 0.4599008 | 12.51454 | 100936.562 | 94.55 |
| ^1A1 | 3 | 0.4991205 | 13.58176 | 109544.279 | 95.26 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3014919 | 8.20401 | 66169.832 | 99.00 |
| ^3A1 | 2 | 0.3316265 | 9.02402 | 72783.612 | 98.86 |
| ^3A1 | 3 | 0.4468870 | 12.16041 | 98080.357 | 98.73 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3073967 | 8.36469 | 67465.785 | 95.85 |
| ^1B1 | 2 | 0.5002481 | 13.61244 | 109791.769 | 92.31 |
| ^1B1 | 3 | 0.5371039 | 14.61534 | 117880.671 | 95.88 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2287126 | 6.22359 | 50196.603 | 99.23 |
| ^3B1 | 2 | 0.4403114 | 11.98148 | 96637.192 | 97.95 |
| ^3B1 | 3 | 0.5226037 | 14.22077 | 114698.254 | 98.63 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3073967 | 8.36469 | 67465.785 | 95.85 |
| ^1B2 | 2 | 0.5002481 | 13.61244 | 109791.769 | 92.31 |
| ^1B2 | 3 | 0.5371039 | 14.61534 | 117880.671 | 95.88 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2287126 | 6.22359 | 50196.603 | 99.23 |
| ^3B2 | 2 | 0.4403115 | 11.98148 | 96637.193 | 97.95 |
| ^3B2 | 3 | 0.5226037 | 14.22077 | 114698.254 | 98.63 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3580060 | 9.74184 | 78573.239 | 95.79 |
| ^1A2 | 2 | 0.3695016 | 10.05465 | 81096.223 | 95.08 |
| ^1A2 | 3 | 0.6243635 | 16.98980 | 137031.956 | 94.07 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3316259 | 9.02400 | 72783.467 | 98.86 |
| ^3A2 | 2 | 0.3570480 | 9.71577 | 78362.977 | 98.59 |
| ^3A2 | 3 | 0.6227569 | 16.94608 | 136679.349 | 98.09 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.8820227863
2 ^1A1 -112.7916238142
3 ^1A1 -112.7524041705
1 ^3A1 -112.9500326933
2 ^3A1 -112.9198980961
3 ^3A1 -112.8046376414
1 ^1B1 -112.9441278992
2 ^1B1 -112.7512765223
3 ^1B1 -112.7144207716
1 ^3B1 -113.0228120818
2 ^3B1 -112.8112131851
3 ^3B1 -112.7289209306
1 ^1B2 -112.9441278992
2 ^1B2 -112.7512765223
3 ^1B2 -112.7144207716
1 ^3B2 -113.0228120818
2 ^3B2 -112.8112131832
3 ^3B2 -112.7289209305
1 ^1A2 -112.8935186122
2 ^1A2 -112.8820230517
3 ^1A2 -112.6271610975
1 ^3A2 -112.9198987567
2 ^3A2 -112.8944766359
3 ^3A2 -112.6287676949
Total SCF energy: -112.7815660841
Total RSTAR energy: -113.2515246348
Total CCSD energy: -113.2410569126
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3505962 | 9.54021 | 76946.981 | 93.92 |
| ^1A1 | 2 | 0.4659904 | 12.68024 | 102273.070 | 93.17 |
| ^1A1 | 3 | 0.5034703 | 13.70012 | 110498.967 | 93.79 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2861670 | 7.78700 | 62806.387 | 98.93 |
| ^3A1 | 2 | 0.3180523 | 8.65464 | 69804.408 | 98.71 |
| ^3A1 | 3 | 0.4497584 | 12.23855 | 98710.557 | 98.45 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3056429 | 8.31697 | 67080.862 | 94.70 |
| ^1B1 | 2 | 0.4971480 | 13.52809 | 109111.377 | 86.72 |
| ^1B1 | 3 | 0.5395204 | 14.68110 | 118411.042 | 94.82 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2254671 | 6.13527 | 49484.302 | 99.01 |
| ^3B1 | 2 | 0.4420359 | 12.02841 | 97015.675 | 97.91 |
| ^3B1 | 3 | 0.5230117 | 14.23187 | 114787.803 | 98.33 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3056429 | 8.31697 | 67080.862 | 94.70 |
| ^1B2 | 2 | 0.4971480 | 13.52809 | 109111.377 | 86.72 |
| ^1B2 | 3 | 0.5395204 | 14.68110 | 118411.042 | 94.82 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2254671 | 6.13527 | 49484.302 | 99.01 |
| ^3B2 | 2 | 0.4420359 | 12.02841 | 97015.675 | 97.91 |
| ^3B2 | 3 | 0.5230117 | 14.23187 | 114787.803 | 98.33 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3453517 | 9.39750 | 75795.929 | 94.62 |
| ^1A2 | 2 | 0.3505958 | 9.54020 | 76946.877 | 92.30 |
| ^1A2 | 3 | 0.6223352 | 16.93460 | 136586.797 | 93.28 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3180537 | 8.65468 | 69804.713 | 98.71 |
| ^3A2 | 2 | 0.3391846 | 9.22968 | 74442.412 | 98.05 |
| ^3A2 | 3 | 0.6200749 | 16.87310 | 136090.701 | 98.02 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.8904606692
2 ^1A1 -112.7750665155
3 ^1A1 -112.7375865696
1 ^3A1 -112.9548899555
2 ^3A1 -112.9230046270
3 ^3A1 -112.7912985189
1 ^1B1 -112.9354140157
2 ^1B1 -112.7439088935
3 ^1B1 -112.7015365020
1 ^3B1 -113.0155898419
2 ^3B1 -112.7990209703
3 ^3B1 -112.7180451934
1 ^1B2 -112.9354140157
2 ^1B2 -112.7439088935
3 ^1B2 -112.7015365020
1 ^3B2 -113.0155898419
2 ^3B2 -112.7990209703
3 ^3B2 -112.7180451934
1 ^1A2 -112.8957052479
2 ^1A2 -112.8904611421
3 ^1A2 -112.6187216668
1 ^3A2 -112.9230032336
2 ^3A2 -112.9018723232
3 ^3A2 -112.6209820501
Total SCF energy: -112.7815660841
Total RSTAR energy: -113.2410569126
Total CC3 energy: -113.2640296080
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3505714 | 9.53953 | 76941.530 | 92.36 |
| ^1A1 | 2 | 0.4565166 | 12.42245 | 100193.807 | 90.87 |
| ^1A1 | 3 | 0.4937588 | 13.43586 | 108367.539 | 91.71 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2908269 | 7.91380 | 63829.124 | 98.64 |
| ^3A1 | 2 | 0.3209972 | 8.73478 | 70450.741 | 98.33 |
| ^3A1 | 3 | 0.4390531 | 11.94724 | 96361.014 | 97.96 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3020173 | 8.21831 | 66285.130 | 93.15 |
| ^1B1 | 2 | 0.4819510 | 13.11455 | 105776.007 | 75.97 |
| ^1B1 | 3 | 0.5316943 | 14.46814 | 116693.419 | 92.98 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2234371 | 6.08003 | 49038.776 | 98.71 |
| ^3B1 | 2 | 0.4379371 | 11.91687 | 96116.077 | 96.18 |
| ^3B1 | 3 | 0.5138447 | 13.98243 | 112775.871 | 96.88 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3020173 | 8.21831 | 66285.130 | 93.15 |
| ^1B2 | 2 | 0.4819510 | 13.11455 | 105776.007 | 75.97 |
| ^1B2 | 3 | 0.5316943 | 14.46814 | 116693.419 | 92.98 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2234371 | 6.08003 | 49038.776 | 98.71 |
| ^3B2 | 2 | 0.4379371 | 11.91687 | 96116.077 | 96.18 |
| ^3B2 | 3 | 0.5138447 | 13.98243 | 112775.871 | 96.88 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3457799 | 9.40915 | 75889.915 | 92.94 |
| ^1A2 | 2 | 0.3505702 | 9.53950 | 76941.254 | 90.19 |
| ^1A2 | 3 | 0.6105116 | 16.61287 | 133991.816 | 6.46 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3210007 | 8.73487 | 70451.512 | 98.33 |
| ^3A2 | 2 | 0.3394718 | 9.23750 | 74505.442 | 97.45 |
| ^3A2 | 3 | 0.5730703 | 15.59404 | 125774.399 | 3.17 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.9134581979
2 ^1A1 -112.8075130295
3 ^1A1 -112.7702707660
1 ^3A1 -112.9732027186
2 ^3A1 -112.9430324110
3 ^3A1 -112.8249765205
1 ^1B1 -112.9620123327
2 ^1B1 -112.7820786551
3 ^1B1 -112.7323352663
1 ^3B1 -113.0405925042
2 ^3B1 -112.8260925341
3 ^3B1 -112.7501849272
1 ^1B2 -112.9620123327
2 ^1B2 -112.7820786551
3 ^1B2 -112.7323352663
1 ^3B2 -113.0405925042
2 ^3B2 -112.8260925341
3 ^3B2 -112.7501849272
1 ^1A2 -112.9182497085
2 ^1A2 -112.9134594548
3 ^1A2 -112.6535179687
1 ^3A2 -112.9430288964
2 ^3A2 -112.9245578345
3 ^3A2 -112.6909592755
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 90238.149 22986.874
Date and time (Linux) : Wed Jan 22 20:26:10 2020
Host name : nazare050.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 25 hours 4 minutes 6 seconds
Total wall time used in DALTON: 6 hours 23 minutes 9 seconds
Date and time (Linux) : Wed Jan 22 20:26:10 2020
Host name : nazare050.cluster
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