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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 20:18:24 2020
Host name : nazare049.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 1.700
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 6.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 6 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
Atomic type no. 2
--------------------
Nuclear charge: 8.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 8 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
8 : 0.00000000 0.00000000 0.72870377 Isotope 1
6 : 0.00000000 0.00000000 -0.97129623 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 -0.9712962336
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.7287037664
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 : 0.899601 0.000000
Max interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr)
between atoms 2 and 1, "O " and "C ".
Min YX interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: O C 0.899601
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 5.548609 0.000000 1.000000 0.000000
IC 5.548609 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 91082.11 MHz ( 3.038172 cm-1)
@ Nuclear repulsion energy : 28.235294117647 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 0.00185273 0.00470917 0.01570809
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 4.33 seconds
Total CPU time used in HERMIT: 4.65 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
-20.692551 -11.371830 -1.669350 -0.785634 -0.405663
-0.079872
Huckel EWMO eigenvalues for symmetry : 2
-0.769999 -0.253101
Huckel EWMO eigenvalues for symmetry : 3
-0.769999 -0.253101
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 20:18:25 2020
Host name : nazare049.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 1.17 seconds
WALL time used in FORMSUP is 0.59 seconds
@ 1 -112.082742686 3.91D+00 -1.12D+02 5 1 1 0
Virial theorem: -V/T = 1.996755
@ MULPOP C -0.04; O 0.04;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -112.573904026 1.02D+00 -4.91D-01 5 1 1 0
Virial theorem: -V/T = 1.971105
@ MULPOP C 0.04; O -0.04;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -112.604989610 2.08D-01 -3.11D-02 5 1 1 0
Virial theorem: -V/T = 1.982990
@ MULPOP C -0.10; O 0.10;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -112.607665363 9.24D-02 -2.68D-03 5 1 1 0
Virial theorem: -V/T = 1.981457
@ MULPOP C -0.09; O 0.09;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -112.608071548 1.82D-02 -4.06D-04 5 1 1 0
Virial theorem: -V/T = 1.982188
@ MULPOP C -0.13; O 0.13;
-----------------------------------------------------------------------------
@ 6 -112.608097797 2.20D-03 -2.62D-05 5 1 1 0
Virial theorem: -V/T = 1.982133
@ MULPOP C -0.13; O 0.13;
-----------------------------------------------------------------------------
@ 7 -112.608098404 2.52D-04 -6.07D-07 5 1 1 0
Virial theorem: -V/T = 1.982143
@ MULPOP C -0.13; O 0.13;
-----------------------------------------------------------------------------
@ 8 -112.608098412 4.42D-05 -8.22D-09 5 1 1 0
Virial theorem: -V/T = 1.982143
@ MULPOP C -0.13; O 0.13;
-----------------------------------------------------------------------------
@ 9 -112.608098413 6.72D-06 -2.50D-10 5 1 1 0
Virial theorem: -V/T = 1.982143
@ MULPOP C -0.13; O 0.13;
-----------------------------------------------------------------------------
@ 10 -112.608098413 1.05D-06 -3.95D-12 5 1 1 0
Virial theorem: -V/T = 1.982143
@ MULPOP C -0.13; O 0.13;
-----------------------------------------------------------------------------
@ 11 -112.608098413 3.39D-07 -5.68D-14 5 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -112.608098412526 3.39D-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 -20.64458287 -11.25891741 -1.68008053 -0.82208142 -0.51970853
0.19599165 0.23603889 0.39708942 0.56855064 0.71391948
0.76129089 0.85015283 1.15075765 1.33915891 1.46412986
1.75540400 1.81205239 1.92128613 2.13511916 2.20449777
2.40929180 2.55550332 3.52652721 3.79164855 3.83853920
2 B1 -0.76207655 0.18205878 0.33325726 0.57754458 0.82468780
0.98390210 1.60433020 1.88386356 2.00030229 2.22752944
2.31973088 3.05548686 3.51146590 3.99515157 4.27010607
5.12840832 5.19735659 5.49464703 6.21267099 6.41467525
6.69095163
3 B2 -0.76207655 0.18205878 0.33325726 0.57754458 0.82468780
0.98390210 1.60433020 1.88386356 2.00030229 2.22752944
2.31973088 3.05548686 3.51146590 3.99515157 4.27010607
5.12840832 5.19735659 5.49464703 6.21267099 6.41467525
6.69095163
4 A2 0.56855064 1.33915891 1.75540400 2.20449777 3.79164855
4.05661358 4.27300059 5.08212408 5.96894842 7.06016705
7.49293877 9.29354950 11.17586881 11.88140128 12.63867161
22.03814433
E(LUMO) : 0.18205878 au (symmetry 2)
- E(HOMO) : -0.51970853 au (symmetry 1)
------------------------------------------
gap : 0.70176731 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 2.502 0.926
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -112.608098412526
@ Nuclear repulsion: 28.235294117647
@ Electronic energy: -140.843392530173
@ Final gradient norm: 0.000000339176
Date and time (Linux) : Wed Jan 22 20:18:26 2020
Host name : nazare049.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 0.0004 1.0034 -0.0218 -0.0057 -0.0031 0.0037 -0.0026
2 C :s 0.0012 0.0245 0.5875 0.4337 0.6021 -0.1299 0.2895
3 C :s -0.0015 0.0003 -0.0117 0.0002 -0.0359 -0.7109 1.4789
4 C :s -0.0026 -0.0123 -0.1769 -0.0327 0.1236 3.1147 4.2886
5 C :s -0.0004 -0.0082 -0.1466 -0.1467 0.2720 5.5249 -3.6819
6 C :pz 0.0009 0.0215 0.5388 0.3672 -0.7299 0.0931 -0.2252
7 C :pz -0.0019 -0.0130 -0.0364 -0.0066 0.0033 -0.1124 -0.2179
8 C :pz 0.0017 -0.0021 -0.2028 -0.1067 0.1898 2.9418 3.7422
9 C :pz -0.0002 -0.0053 -0.1295 -0.1060 0.1028 1.8879 2.0435
10 C :dxx -0.0001 -0.0019 -0.0065 -0.0038 0.0060 0.0140 -0.0322
11 C :dyy -0.0001 -0.0019 -0.0065 -0.0038 0.0060 0.0140 -0.0322
12 C :dzz 0.0003 0.0005 0.0189 0.0131 -0.0069 0.0339 -0.0247
13 C :dxx 0.0002 0.0011 -0.0043 -0.0036 -0.0026 -0.1848 0.3128
14 C :dyy 0.0002 0.0011 -0.0043 -0.0036 -0.0026 -0.1848 0.3128
15 C :dzz -0.0016 -0.0059 -0.0148 -0.0080 -0.0007 -0.1318 0.5731
16 C :dxx 0.0002 0.0004 -0.0062 -0.0026 0.0003 -0.4452 1.1202
17 C :dyy 0.0002 0.0004 -0.0062 -0.0026 0.0003 -0.4452 1.1202
18 C :dzz 0.0003 0.0009 0.0039 0.0058 -0.0042 0.0876 1.9156
21 C :fzzz 0.0000 0.0003 0.0036 0.0018 -0.0014 -0.0061 0.0189
22 C :fxxz -0.0005 -0.0012 0.0012 0.0011 -0.0083 -0.1693 -0.1941
23 C :fyyz -0.0005 -0.0012 0.0012 0.0011 -0.0083 -0.1693 -0.1941
24 C :fzzz -0.0004 -0.0015 0.0035 0.0029 -0.0072 -0.1073 -0.0833
26 C :g500 -0.0000 -0.0005 -0.0011 -0.0005 0.0014 0.0044 -0.0194
27 C :g500 0.0001 -0.0000 0.0021 0.0015 0.0002 0.0125 -0.0288
29 C :g500 0.0001 -0.0000 0.0021 0.0015 0.0002 0.0125 -0.0288
30 C :g500 0.0001 0.0004 0.0034 0.0024 -0.0011 0.0124 -0.0070
31 O :s 1.0021 -0.0011 -0.0120 0.0023 -0.0013 -0.0386 -0.0213
32 O :s 0.0115 0.0078 0.8325 -0.4174 -0.1675 -0.3468 -0.1723
33 O :s 0.0004 -0.0023 -0.0032 -0.0074 0.0094 0.4825 0.1101
34 O :s -0.0001 0.0079 -0.1083 -0.1191 0.0258 -0.3922 -0.7769
35 O :s -0.0056 -0.0062 -0.1496 -0.1218 -0.1170 -8.3015 -8.2337
36 O :pz -0.0089 -0.0067 -0.3688 -0.8724 0.2170 -0.1317 -0.0000
37 O :pz 0.0048 0.0015 0.0034 -0.0099 0.0091 -0.1544 -0.1529
38 O :pz -0.0014 -0.0007 0.1428 0.2044 -0.0873 1.2478 1.6467
39 O :pz 0.0023 0.0022 0.0798 0.0838 0.0006 1.2537 1.7849
40 O :dxx -0.0008 -0.0002 0.0001 -0.0030 0.0009 0.0155 0.0070
41 O :dyy -0.0008 -0.0002 0.0001 -0.0030 0.0009 0.0155 0.0070
43 O :dxx 0.0000 -0.0007 -0.0048 -0.0052 0.0034 0.0295 0.0138
44 O :dyy 0.0000 -0.0007 -0.0048 -0.0052 0.0034 0.0295 0.0138
45 O :dzz 0.0010 0.0022 0.0081 0.0114 -0.0051 0.0553 -0.0496
46 O :dxx 0.0003 -0.0001 0.0006 -0.0146 0.0110 0.4353 0.1795
47 O :dyy 0.0003 -0.0001 0.0006 -0.0146 0.0110 0.4353 0.1795
48 O :dzz 0.0009 0.0007 0.0041 -0.0158 0.0097 0.2918 0.1032
52 O :fxxz 0.0004 -0.0002 -0.0065 -0.0118 0.0054 -0.0779 -0.1105
53 O :fyyz 0.0004 -0.0002 -0.0065 -0.0118 0.0054 -0.0779 -0.1105
54 O :fzzz 0.0003 -0.0004 -0.0079 -0.0126 0.0070 -0.0663 -0.1074
56 O :g500 -0.0002 0.0000 0.0008 -0.0004 0.0000 0.0126 0.0048
Orbital 8 9 10 11 12 13 14
1 C :s -0.0060 0.0000 -0.0065 0.0011 0.0248 0.0335 0.0000
2 C :s -0.1097 0.0000 -0.0933 0.0808 0.6752 0.1634 0.0000
3 C :s -1.1192 0.0000 1.5952 0.2591 -3.7828 0.3046 0.0000
4 C :s -11.2316 0.0000 -3.9011 2.6528 -5.7212 22.8401 0.0000
5 C :s 1.1089 -0.0000 -5.6774 1.8986 5.4931 1.2908 -0.0000
6 C :pz -0.0352 0.0000 0.0897 0.1223 -0.4748 -0.5700 0.0000
7 C :pz 0.8497 0.0000 -0.3813 -1.1172 1.1015 -3.7622 0.0000
8 C :pz -12.0560 0.0000 -1.1566 3.1311 -10.5030 32.6179 0.0000
9 C :pz 0.2734 -0.0000 -2.6337 0.8879 -1.4146 1.1393 -0.0000
10 C :dxx -0.0069 -0.2026 0.0181 0.0214 0.0677 0.0390 -0.0884
11 C :dyy -0.0069 0.2026 0.0181 0.0214 0.0677 0.0390 0.0884
12 C :dzz 0.0005 -0.0000 -0.0962 -0.0267 0.0900 -0.0693 -0.0000
13 C :dxx 0.0684 1.0470 0.1599 -0.0478 -0.7103 -0.3514 0.5083
14 C :dyy 0.0684 -1.0470 0.1599 -0.0478 -0.7103 -0.3514 -0.5083
15 C :dzz -0.7742 0.0000 0.3163 -0.1327 -1.5834 1.6083 0.0000
16 C :dxx -0.8707 -0.6519 1.0752 1.0540 -2.4640 0.9444 -0.4230
17 C :dyy -0.8707 0.6519 1.0752 1.0540 -2.4640 0.9444 0.4230
18 C :dzz -2.1222 0.0000 -0.8521 -0.2877 -4.2966 4.7008 0.0000
19 C :fxxz 0.0447 0.0010 -0.0008 -0.0048 0.0199 -0.1017 -0.0107
20 C :fyyz 0.0447 -0.0010 -0.0008 -0.0048 0.0199 -0.1017 0.0107
21 C :fzzz 0.0042 0.0000 -0.0178 -0.0327 -0.0450 -0.0030 0.0000
22 C :fxxz 0.7615 -0.0227 -0.0242 -0.3613 0.6294 -2.2573 -0.0295
23 C :fyyz 0.7615 0.0227 -0.0242 -0.3613 0.6294 -2.2573 0.0295
24 C :fzzz 0.6271 0.0000 -0.2693 -0.5117 0.3614 -1.7731 0.0000
25 C :g500 -0.0066 -0.0973 0.0120 0.0075 0.0149 0.0155 -0.0453
26 C :g500 -0.0132 0.0000 0.0239 0.0151 0.0299 0.0310 0.0000
27 C :g500 0.0222 -0.0998 -0.0119 0.0273 0.0758 -0.0622 -0.0659
28 C :g500 -0.0066 0.0973 0.0120 0.0075 0.0149 0.0155 0.0453
29 C :g500 0.0222 0.0998 -0.0119 0.0273 0.0758 -0.0622 0.0659
30 C :g500 0.0174 -0.0000 -0.0420 -0.0030 0.0281 -0.0327 -0.0000
31 O :s -0.0148 -0.0000 0.0612 -0.1217 0.0240 -0.0071 0.0000
32 O :s -0.0242 -0.0000 -0.1099 -0.2487 0.0332 -0.0104 0.0000
33 O :s 0.0625 0.0000 -0.6130 1.8225 0.1234 -0.2006 -0.0000
34 O :s 2.9744 -0.0000 1.0025 4.4372 1.9546 -6.9753 -0.0000
35 O :s 12.1180 -0.0000 10.3802 -17.5743 15.4861 -27.6406 -0.0000
36 O :pz 0.2240 0.0000 0.0035 0.1539 -0.0004 0.4876 0.0000
37 O :pz 0.2769 -0.0000 0.4038 0.2635 0.3312 -0.7568 -0.0000
38 O :pz -3.4282 0.0000 -2.6238 -1.5801 -3.6416 8.1381 0.0000
39 O :pz -5.4350 0.0000 0.5035 3.8224 -3.1594 6.3452 0.0000
40 O :dxx 0.0023 -0.0031 -0.0248 0.0495 -0.0065 0.0082 0.0389
41 O :dyy 0.0023 0.0031 -0.0248 0.0495 -0.0065 0.0082 -0.0389
42 O :dzz 0.0135 0.0000 -0.0259 0.0477 -0.0157 -0.0104 -0.0000
43 O :dxx 0.0136 -0.0049 -0.0464 0.1215 -0.0131 0.0018 -0.1092
44 O :dyy 0.0136 0.0049 -0.0464 0.1215 -0.0131 0.0018 0.1092
45 O :dzz 0.0177 -0.0000 -0.0127 0.2291 0.1849 -0.1844 -0.0000
46 O :dxx 0.0889 -0.0052 -0.5497 1.9349 -0.1038 -0.2284 0.6435
47 O :dyy 0.0889 0.0052 -0.5497 1.9349 -0.1038 -0.2284 -0.6435
48 O :dzz 0.7393 -0.0000 -0.7871 1.7363 -0.0783 -0.8560 -0.0000
49 O :fxxz 0.0032 0.0009 0.0120 0.0065 0.0096 -0.0158 0.0007
50 O :fyyz 0.0032 -0.0009 0.0120 0.0065 0.0096 -0.0158 -0.0007
52 O :fxxz 0.1771 -0.0038 0.2064 0.1368 0.2441 -0.4541 -0.0459
53 O :fyyz 0.1771 0.0038 0.2064 0.1368 0.2441 -0.4541 0.0459
54 O :fzzz 0.1089 0.0000 0.2387 0.1387 0.2655 -0.4334 -0.0000
55 O :g500 -0.0018 -0.0006 -0.0082 0.0189 -0.0015 0.0043 0.0065
56 O :g500 -0.0036 0.0000 -0.0163 0.0378 -0.0029 0.0085 0.0000
57 O :g500 0.0072 -0.0010 -0.0168 0.0306 -0.0022 -0.0059 0.0145
58 O :g500 -0.0018 0.0006 -0.0082 0.0189 -0.0015 0.0043 -0.0065
59 O :g500 0.0072 0.0010 -0.0168 0.0306 -0.0022 -0.0059 -0.0145
60 O :g500 0.0131 0.0000 -0.0059 0.0175 -0.0081 -0.0103 -0.0000
Orbital 15
1 C :s -0.0438
2 C :s -0.5037
3 C :s 4.0934
4 C :s -4.2800
5 C :s -1.4291
6 C :pz -0.8597
7 C :pz 1.2070
8 C :pz -3.4450
9 C :pz -0.8456
12 C :dzz 0.0813
13 C :dxx 0.2706
14 C :dyy 0.2706
16 C :dxx 0.8624
17 C :dyy 0.8624
18 C :dzz -1.4803
21 C :fzzz -0.0583
22 C :fxxz 0.1418
23 C :fyyz 0.1418
24 C :fzzz -0.3290
26 C :g500 0.0140
27 C :g500 0.0530
29 C :g500 0.0530
30 C :g500 -0.0101
32 O :s 0.2806
33 O :s 1.1999
34 O :s 2.5777
35 O :s -0.0855
36 O :pz -0.2978
37 O :pz 0.4869
38 O :pz -2.1506
39 O :pz 2.3010
40 O :dxx 0.0246
41 O :dyy 0.0246
42 O :dzz -0.0451
43 O :dxx 0.0577
44 O :dyy 0.0577
45 O :dzz 0.3387
46 O :dxx 1.2163
47 O :dyy 1.2163
48 O :dzz -1.0134
49 O :fxxz 0.0180
50 O :fyyz 0.0180
52 O :fxxz 0.2245
53 O :fyyz 0.2245
54 O :fzzz 0.4759
55 O :g500 0.0127
56 O :g500 0.0254
58 O :g500 0.0127
60 O :g500 -0.0278
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :px 0.5633 -0.2540 -0.6204 0.3230 0.2066 -1.1998 -0.0864
2 C :px -0.0189 -0.5085 0.9298 -0.4780 0.0648 -2.8137 -2.2442
3 C :px -0.1134 1.9663 -4.6619 -0.0381 2.1354 13.0450 1.4452
4 C :px -0.1091 -1.6031 0.9822 -1.8989 0.6926 -0.8506 -1.3080
5 C :dxz 0.0253 0.0068 0.0338 -0.0089 0.3184 0.0062 0.1245
6 C :dxz 0.0113 -0.0243 -0.2406 -0.4483 -1.2624 0.1116 -1.8917
7 C :dxz 0.0235 -0.1522 -0.0710 -1.2211 2.6971 0.6626 -2.1070
8 C :fxxx -0.0006 -0.0138 0.0237 -0.0062 -0.0014 -0.0671 -0.0291
9 C :fxyy -0.0006 -0.0138 0.0237 -0.0062 -0.0014 -0.0671 -0.0291
10 C :fxzz 0.0068 -0.0132 0.0194 -0.0269 0.0352 -0.0497 -0.1275
11 C :fxxx 0.0003 -0.2265 0.4556 -0.0867 -0.0862 -1.3603 -0.5463
12 C :fxyy 0.0003 -0.2265 0.4556 -0.0867 -0.0862 -1.3603 -0.5463
13 C :fxzz 0.0054 -0.2604 0.4221 -0.3486 0.2376 -1.2453 -1.3213
14 C :g500 0.0020 -0.0004 0.0168 0.0073 0.1394 0.0013 0.0691
15 C :g500 0.0020 -0.0004 0.0168 0.0073 0.1394 0.0013 0.0691
16 C :g500 0.0038 -0.0020 0.0146 -0.0071 0.1853 0.0152 0.0120
17 O :px 0.8098 0.3645 0.1909 -0.5855 -0.4156 0.0040 0.4055
18 O :px -0.0135 0.1178 0.1872 0.7254 1.0130 0.0827 0.5875
19 O :px -0.0103 -0.3468 -0.6009 -2.1941 -4.9320 -0.6524 0.2281
20 O :px -0.0686 0.7032 1.0274 3.5603 -1.6874 -0.9927 3.1635
21 O :dxz -0.0061 -0.0005 0.0028 -0.0144 0.0155 0.0214 -0.0781
22 O :dxz -0.0262 0.0056 0.0332 0.0533 -0.0419 -0.0044 0.1194
23 O :dxz -0.0230 -0.1152 -0.0923 -0.7829 0.6411 0.3650 -3.2459
24 O :fxxx 0.0002 0.0026 0.0044 0.0151 0.0154 0.0008 0.0168
25 O :fxyy 0.0002 0.0026 0.0044 0.0151 0.0154 0.0008 0.0168
26 O :fxzz 0.0030 0.0023 0.0013 0.0108 0.0125 -0.0012 0.0164
27 O :fxxx -0.0019 0.0526 0.0814 0.3107 0.4429 0.0452 0.2523
28 O :fxyy -0.0019 0.0526 0.0814 0.3107 0.4429 0.0452 0.2523
29 O :fxzz 0.0014 0.0677 0.1015 0.4191 0.3474 -0.0226 0.6255
30 O :g500 0.0007 0.0000 -0.0020 -0.0065 0.0157 0.0089 -0.0224
31 O :g500 0.0007 0.0000 -0.0020 -0.0065 0.0157 0.0089 -0.0224
32 O :g500 -0.0002 -0.0018 -0.0024 -0.0141 0.0196 0.0107 -0.0589
Orbital 8 9 10 11
1 C :px -0.0000 0.2791 0.1060 0.9340
2 C :px 0.0000 -0.2537 -0.7177 -2.6629
3 C :px 0.0000 -0.4855 1.1933 12.2069
4 C :px 0.0000 -0.2181 0.2843 -1.0965
5 C :dxz 0.0000 -0.7007 0.1923 0.2549
6 C :dxz -0.0000 3.9480 -1.6484 -1.5529
7 C :dxz 0.0000 -1.8244 0.3991 0.4875
8 C :fxxx 0.0235 -0.0113 0.0077 -0.0964
9 C :fxyy -0.0704 -0.0113 0.0077 -0.0964
10 C :fxzz -0.0000 -0.0601 -0.1276 -0.1083
11 C :fxxx -0.2145 -0.0797 -0.4458 -1.7180
12 C :fxyy 0.6435 -0.0797 -0.4458 -1.7180
13 C :fxzz -0.0000 -0.6672 0.4579 -1.7496
14 C :g500 -0.0033 -0.3365 0.1210 0.1236
15 C :g500 0.0100 -0.3365 0.1210 0.1236
16 C :g500 0.0000 -0.4340 0.1329 0.1195
17 O :px 0.0000 -0.5773 -0.1885 0.0796
18 O :px -0.0000 -2.9260 -2.8016 0.7165
19 O :px 0.0000 12.1509 9.5477 -2.2011
20 O :px -0.0000 0.0964 -0.9399 -0.3209
21 O :dxz 0.0000 -0.0276 -0.0385 0.0128
22 O :dxz -0.0000 -0.0629 0.1427 -0.0701
23 O :dxz 0.0000 -0.4015 -1.0554 0.0464
24 O :fxxx -0.0000 -0.0485 -0.0416 0.0093
25 O :fxyy 0.0001 -0.0485 -0.0416 0.0093
26 O :fxzz -0.0000 -0.0368 -0.0284 0.0172
27 O :fxxx -0.0040 -1.2731 -1.1512 0.2893
28 O :fxyy 0.0121 -1.2731 -1.1512 0.2893
29 O :fxzz -0.0000 -1.2387 -1.0714 0.3468
30 O :g500 -0.0016 -0.0276 0.0060 0.0054
31 O :g500 0.0049 -0.0276 0.0060 0.0054
32 O :g500 0.0000 -0.0184 -0.0288 -0.0024
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :py 0.5633 -0.2540 -0.6204 0.3230 0.2066 -1.1998 -0.0864
2 C :py -0.0189 -0.5085 0.9298 -0.4780 0.0648 -2.8137 -2.2442
3 C :py -0.1134 1.9663 -4.6619 -0.0381 2.1354 13.0450 1.4452
4 C :py -0.1091 -1.6031 0.9822 -1.8989 0.6926 -0.8506 -1.3080
5 C :dyz 0.0253 0.0068 0.0338 -0.0089 0.3184 0.0062 0.1245
6 C :dyz 0.0113 -0.0243 -0.2406 -0.4483 -1.2624 0.1116 -1.8917
7 C :dyz 0.0235 -0.1522 -0.0710 -1.2211 2.6971 0.6626 -2.1070
8 C :fxxy -0.0006 -0.0138 0.0237 -0.0062 -0.0014 -0.0671 -0.0291
9 C :fyyy -0.0006 -0.0138 0.0237 -0.0062 -0.0014 -0.0671 -0.0291
10 C :fyzz 0.0068 -0.0132 0.0194 -0.0269 0.0352 -0.0497 -0.1275
11 C :fxxy 0.0003 -0.2265 0.4556 -0.0867 -0.0862 -1.3603 -0.5463
12 C :fyyy 0.0003 -0.2265 0.4556 -0.0867 -0.0862 -1.3603 -0.5463
13 C :fyzz 0.0054 -0.2604 0.4221 -0.3486 0.2376 -1.2453 -1.3213
14 C :g500 0.0020 -0.0004 0.0168 0.0073 0.1394 0.0013 0.0691
15 C :g500 0.0020 -0.0004 0.0168 0.0073 0.1394 0.0013 0.0691
16 C :g500 0.0038 -0.0020 0.0146 -0.0071 0.1853 0.0152 0.0120
17 O :py 0.8098 0.3645 0.1909 -0.5855 -0.4156 0.0040 0.4055
18 O :py -0.0135 0.1178 0.1872 0.7254 1.0130 0.0827 0.5875
19 O :py -0.0103 -0.3468 -0.6009 -2.1941 -4.9320 -0.6524 0.2281
20 O :py -0.0686 0.7032 1.0274 3.5603 -1.6874 -0.9927 3.1635
21 O :dyz -0.0061 -0.0005 0.0028 -0.0144 0.0155 0.0214 -0.0781
22 O :dyz -0.0262 0.0056 0.0332 0.0533 -0.0419 -0.0044 0.1194
23 O :dyz -0.0230 -0.1152 -0.0923 -0.7829 0.6411 0.3650 -3.2459
24 O :fxxy 0.0002 0.0026 0.0044 0.0151 0.0154 0.0008 0.0168
25 O :fyyy 0.0002 0.0026 0.0044 0.0151 0.0154 0.0008 0.0168
26 O :fyzz 0.0030 0.0023 0.0013 0.0108 0.0125 -0.0012 0.0164
27 O :fxxy -0.0019 0.0526 0.0814 0.3107 0.4429 0.0452 0.2523
28 O :fyyy -0.0019 0.0526 0.0814 0.3107 0.4429 0.0452 0.2523
29 O :fyzz 0.0014 0.0677 0.1015 0.4191 0.3474 -0.0226 0.6255
30 O :g500 0.0007 0.0000 -0.0020 -0.0065 0.0157 0.0089 -0.0224
31 O :g500 0.0007 0.0000 -0.0020 -0.0065 0.0157 0.0089 -0.0224
32 O :g500 -0.0002 -0.0018 -0.0024 -0.0141 0.0196 0.0107 -0.0589
Orbital 8 9 10 11
1 C :py -0.0000 0.2791 0.1060 0.9340
2 C :py 0.0000 -0.2537 -0.7177 -2.6629
3 C :py 0.0000 -0.4855 1.1933 12.2069
4 C :py 0.0000 -0.2181 0.2843 -1.0965
5 C :dyz 0.0000 -0.7007 0.1923 0.2549
6 C :dyz -0.0000 3.9480 -1.6484 -1.5529
7 C :dyz 0.0000 -1.8244 0.3991 0.4875
8 C :fxxy -0.0704 -0.0113 0.0077 -0.0964
9 C :fyyy 0.0235 -0.0113 0.0077 -0.0964
10 C :fyzz -0.0000 -0.0601 -0.1276 -0.1083
11 C :fxxy 0.6435 -0.0797 -0.4458 -1.7180
12 C :fyyy -0.2145 -0.0797 -0.4458 -1.7180
13 C :fyzz -0.0000 -0.6672 0.4579 -1.7496
14 C :g500 0.0100 -0.3365 0.1210 0.1236
15 C :g500 -0.0033 -0.3365 0.1210 0.1236
16 C :g500 0.0000 -0.4340 0.1329 0.1195
17 O :py 0.0000 -0.5773 -0.1885 0.0796
18 O :py 0.0000 -2.9260 -2.8016 0.7165
19 O :py -0.0000 12.1509 9.5477 -2.2011
20 O :py -0.0000 0.0964 -0.9399 -0.3209
21 O :dyz 0.0000 -0.0276 -0.0385 0.0128
22 O :dyz -0.0000 -0.0629 0.1427 -0.0701
23 O :dyz 0.0000 -0.4015 -1.0554 0.0464
24 O :fxxy 0.0001 -0.0485 -0.0416 0.0093
25 O :fyyy -0.0000 -0.0485 -0.0416 0.0093
26 O :fyzz -0.0000 -0.0368 -0.0284 0.0172
27 O :fxxy 0.0121 -1.2731 -1.1512 0.2893
28 O :fyyy -0.0040 -1.2731 -1.1512 0.2893
29 O :fyzz -0.0000 -1.2387 -1.0714 0.3468
30 O :g500 0.0049 -0.0276 0.0060 0.0054
31 O :g500 -0.0016 -0.0276 0.0060 0.0054
32 O :g500 0.0000 -0.0184 -0.0288 -0.0024
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :dxy 0.4052 -0.1767 1.1585 0.2209 -2.5737 -0.8159 0.1239
2 C :dxy -2.0941 1.0166 -6.9543 -1.5318 11.8107 3.7826 -1.6681
3 C :dxy 1.3038 -0.8460 1.0475 -0.4176 -1.0850 0.0103 -0.2413
4 C :fxyz -0.0021 -0.0214 -0.0254 0.0575 -0.0632 0.1778 -0.0544
5 C :fxyz 0.0454 -0.0590 0.0967 -1.7227 0.1149 0.1617 -1.1957
6 C :g500 0.1947 -0.0907 0.5960 0.1179 -1.2325 -0.4193 0.0594
7 C :g500 0.1947 -0.0907 0.5960 0.1179 -1.2325 -0.4193 0.0594
8 C :g500 0.1996 -0.1318 0.5947 -0.0166 -1.2914 -0.2081 -0.1084
9 O :dxy 0.0062 0.0777 0.0188 0.0106 -0.0079 0.0038 0.0236
10 O :dxy 0.0098 -0.2183 -0.1263 -0.0536 -0.2382 0.9073 -0.1011
11 O :dxy 0.0105 1.2869 0.3340 1.5725 0.1058 -1.0462 1.4158
12 O :fxyz -0.0018 0.0013 0.0019 0.0242 0.0069 -0.0044 0.1003
13 O :fxyz 0.0077 -0.0918 0.0310 -0.3389 -0.0045 0.2813 -1.7739
14 O :g500 0.0012 0.0131 0.0043 0.0014 -0.0087 0.0277 0.0121
15 O :g500 0.0012 0.0131 0.0043 0.0014 -0.0087 0.0277 0.0121
16 O :g500 0.0019 0.0290 0.0124 0.0375 -0.0113 -0.0301 0.0581
Orbital 8 9 10
1 C :dxy 0.0000 -0.1856 -0.3269
2 C :dxy -0.0000 1.4007 3.9097
3 C :dxy 0.0000 0.2059 -0.0899
4 C :fxyz 0.0000 -0.4945 1.0808
5 C :fxyz -0.0000 1.2103 0.5057
6 C :g500 -0.2875 -0.1991 -0.4488
7 C :g500 0.2875 -0.1991 -0.4488
8 C :g500 -0.0000 0.7673 0.3299
9 O :dxy 0.0000 -0.0926 -0.2074
10 O :dxy -0.0000 0.0154 0.1691
11 O :dxy 0.0000 -0.9786 -0.7054
12 O :fxyz -0.0000 0.0390 -0.0828
13 O :fxyz -0.0000 0.7259 1.1692
14 O :g500 -0.0089 -0.0539 -0.1200
15 O :g500 0.0089 -0.0539 -0.1200
16 O :g500 0.0000 -0.1917 -0.1070
Total CPU time used in SIRIUS : 2.60 seconds
Total wall time used in SIRIUS : 0.95 seconds
Date and time (Linux) : Wed Jan 22 20:18:26 2020
Host name : nazare049.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| 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 : -113.0363024683183113
Iter. 1: Coupled cluster CC2 energy : -113.0361898617262426
Iter. 2: Coupled cluster CC2 energy : -113.0390874633623071
Iter. 3: Coupled cluster CC2 energy : -113.0395348846096937
Iter. 4: Coupled cluster CC2 energy : -113.0394531069004955
Iter. 5: Coupled cluster CC2 energy : -113.0394496794908434
Iter. 6: Coupled cluster CC2 energy : -113.0394520643223757
Iter. 7: Coupled cluster CC2 energy : -113.0394521864586324
Iter. 8: Coupled cluster CC2 energy : -113.0394520743582945
Iter. 9: Coupled cluster CC2 energy : -113.0394520766337081
CC2 energy converged to within 0.10D-07 is -113.039452076634
Final 2-norm of the CC vector function: 6.40742966D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.6080984125
Total MP2 energy: -113.0363024683
Total CC2 energy: -113.0394520766
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 118745
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.221
Start vector guessed from diagonal
... selected element no.222
Start vector guessed from diagonal
... selected element no.223
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4604873720 12.5304988031
2 0.5019470542 13.6586741435
3 0.6437413005 17.5170918602
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.578964704640555
@@ 1 2 -112.537505022483359
@@ 1 3 -112.395710776117085
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2338 %
Double Excitation Contribution : 3.7662 %
||T1||/||T2|| : 5.0549
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 | | 0.966946 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.064996 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.066815 |
| 1 1 1 1 | 7 1 5 5 | 227 221 | 25872 | 0.047233 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | -0.069623 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | -0.069623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.196198
Printed all double excitations greater than 0.038813
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2577 %
Double Excitation Contribution : 2.7423 %
||T1||/||T2|| : 5.9554
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 | | 0.967825 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.046742 |
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.082315 |
| 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | 0.044549 |
| 2 1 2 1 | 2 2 1 5 | 277 222 | 38448 | -0.045922 |
| 3 1 3 1 | 2 2 1 5 | 308 222 | 47500 | -0.045922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.197239
Printed all double excitations greater than 0.033120
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8755 %
Double Excitation Contribution : 4.1245 %
||T1||/||T2|| : 4.8213
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 166 | | 0.300143 |
| 1 1 | 3 5 | 223 | | 0.858749 |
| 2 2 | 1 1 | 276 | | -0.224279 |
| 3 3 | 1 1 | 307 | | -0.224279 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.053266 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | 0.068500 |
| 1 1 1 1 | 7 3 5 5 | 227 223 | 25874 | 0.048250 |
| 2 1 2 1 | 2 3 1 5 | 277 223 | 38449 | -0.064369 |
| 3 1 3 1 | 2 3 1 5 | 308 223 | 47501 | -0.064369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.195832
Printed all double excitations greater than 0.040618
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 237153
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.221
Start vector guessed from diagonal
... selected element no.222
Start vector guessed from diagonal
... selected element no.223
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4300316238 11.7017557377
2 0.4658085059 12.6752942219
3 0.5220768951 14.2064349806
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.609420452831500
@@ 1 2 -112.573643570749638
@@ 1 3 -112.517375181500057
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7018 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2044 %
Double Excitation Contribution (+/-): 0.2110 % / 0.5845 %
||T1||/||T2|| : 11.1667
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 | | 0.841739 |
| 1 1 | 2 5 | 222 | | -0.495569 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.018225 |
| 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | 0.020673 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (+) 38447 | -0.018029 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | -0.027172 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (+) 47499 | -0.018029 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | -0.027172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.199203
Printed all double excitations greater than 0.017839
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1420 %
Double Excitation Contribution (+/-): 0.2007 % / 0.6573 %
||T1||/||T2|| : 10.7494
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 | | 0.488396 |
| 1 1 | 2 5 | 222 | | 0.829299 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.039364 |
| 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | 0.022944 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | -0.019088 |
| 2 1 2 1 | 2 2 1 5 | 277 222 | (-) 38448 | -0.020419 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | -0.019088 |
| 3 1 3 1 | 2 2 1 5 | 308 222 | (-) 47500 | -0.020419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.199140
Printed all double excitations greater than 0.018526
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2064 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2638 %
Double Excitation Contribution (+/-): 0.2913 % / 0.4449 %
||T1||/||T2|| : 11.6117
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 | | 0.539376 |
| 2 2 | 2 1 | 277 | | 0.382079 |
| 3 3 | 1 1 | 307 | | 0.539376 |
| 3 3 | 2 1 | 308 | | 0.382079 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | 0.021564 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9350
Printed all single excitations greater than 0.199262
Printed all double excitations greater than 0.017160
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no.126
Start vector guessed from diagonal
... selected element no.156
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4004691002 10.8973185504
2 0.5255170244 14.3000456592
3 0.6126936491 16.6722422890
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.638982976411910
@@ 2 2 -112.513935052257338
@@ 2 3 -112.426758427519587
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4791 %
Double Excitation Contribution : 3.5209 %
||T1||/||T2|| : 5.2346
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 | | 0.905187 |
| 2 1 | 2 5 | 126 | | 0.324138 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 29 22 1 4 | 29 187 | 42065 | -0.047893 |
| 2 1 1 1 | 29 22 2 4 | 60 187 | 42096 | -0.045094 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.052822 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.060711 |
| 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | 0.042333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.196448
Printed all double excitations greater than 0.037528
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9003 %
Double Excitation Contribution : 3.0997 %
||T1||/||T2|| : 5.5912
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 | | -0.344337 |
| 2 1 | 2 5 | 126 | | 0.897848 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.053974 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.051647 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.065746 |
| 1 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.041778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.196876
Printed all double excitations greater than 0.035212
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.6722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8863 %
Double Excitation Contribution : 5.1137 %
||T1||/||T2|| : 4.3076
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 | | 0.845287 |
| 2 1 | 2 4 | 95 | | 0.405319 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.064556 |
| 2 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.049273 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.076632 |
| 1 1 2 1 | 49 30 1 3 | 204 140 | 31618 | 0.047825 |
| 1 1 2 1 | 50 30 1 3 | 205 140 | 31619 | -0.051091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9467
Printed all single excitations greater than 0.194819
Printed all double excitations greater than 0.045227
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no.126
Start vector guessed from diagonal
... selected element no.156
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3139472567 8.5429394224
2 0.5024025836 13.6710697314
3 0.5703006627 15.5186704492
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.725504819982959
@@ 2 2 -112.537049492997852
@@ 2 3 -112.469151413887133
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4161 %
Double Excitation Contribution (+/-): 0.1393 % / 0.4445 %
||T1||/||T2|| : 13.0489
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 | | 0.800625 |
| 2 1 | 2 5 | 126 | | 0.544581 |
| 2 1 | 3 5 | 127 | | -0.217111 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.017506 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.018201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.199415
Printed all double excitations greater than 0.015282
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0930 %
Double Excitation Contribution (+/-): 0.2116 % / 0.6955 %
||T1||/||T2|| : 10.4522
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 | | -0.566252 |
| 2 1 | 2 5 | 126 | | 0.796038 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.025533 |
| 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.019556 |
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.022786 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.024131 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.021229 |
| 1 1 2 1 | 16 23 1 4 | 171 188 | (-) 42433 | 0.019051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.199091
Printed all double excitations greater than 0.019048
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5187 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5070 %
Double Excitation Contribution (+/-): 0.4435 % / 1.0496 %
||T1||/||T2|| : 8.1226
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 | | -0.802059 |
| 2 1 | 2 4 | 95 | | -0.520380 |
| 2 1 | 3 4 | 96 | | 0.214038 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.028956 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | 0.024733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.198501
Printed all double excitations greater than 0.024438
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no.126
Start vector guessed from diagonal
... selected element no.172
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4004691002 10.8973185504
2 0.5255170244 14.3000456592
3 0.6126936491 16.6722422890
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.638982976411924
@@ 3 2 -112.513935052256983
@@ 3 3 -112.426758427519601
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4791 %
Double Excitation Contribution : 3.5209 %
||T1||/||T2|| : 5.2346
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 | | 0.905187 |
| 3 1 | 2 5 | 126 | | 0.324138 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 22 1 4 | 29 187 | 42065 | -0.045094 |
| 3 1 1 1 | 29 22 2 4 | 60 187 | 42096 | -0.047893 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.052822 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.060711 |
| 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | 0.042333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.196448
Printed all double excitations greater than 0.037528
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9003 %
Double Excitation Contribution : 3.0997 %
||T1||/||T2|| : 5.5912
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 | | -0.344337 |
| 3 1 | 2 5 | 126 | | 0.897848 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.041778 |
| 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.053974 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.051647 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.065746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.196876
Printed all double excitations greater than 0.035212
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.6722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8863 %
Double Excitation Contribution : 5.1137 %
||T1||/||T2|| : 4.3076
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 | | 0.845287 |
| 3 1 | 2 4 | 95 | | 0.405319 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.076632 |
| 3 1 1 1 | 9 31 1 3 | 9 141 | 31649 | 0.047825 |
| 3 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.051091 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.064556 |
| 1 1 3 1 | 34 30 1 3 | 205 140 | 31619 | -0.049273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9467
Printed all single excitations greater than 0.194819
Printed all double excitations greater than 0.045227
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no.126
Start vector guessed from diagonal
... selected element no.172
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3139472567 8.5429394224
2 0.5024025836 13.6710697314
3 0.5703006627 15.5186704492
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.725504819982973
@@ 3 2 -112.537049492997525
@@ 3 3 -112.469151413887147
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4161 %
Double Excitation Contribution (+/-): 0.1393 % / 0.4445 %
||T1||/||T2|| : 13.0489
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 | | 0.800625 |
| 3 1 | 2 5 | 126 | | 0.544581 |
| 3 1 | 3 5 | 127 | | -0.217111 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.017506 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.018201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.199415
Printed all double excitations greater than 0.015282
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0930 %
Double Excitation Contribution (+/-): 0.2116 % / 0.6955 %
||T1||/||T2|| : 10.4522
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 | | -0.566252 |
| 3 1 | 2 5 | 126 | | 0.796038 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.019556 |
| 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.025533 |
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.022786 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.024131 |
| 3 1 1 1 | 16 23 5 4 | 140 188 | (-) 42402 | 0.019051 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.021229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.199091
Printed all double excitations greater than 0.019048
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5187 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5070 %
Double Excitation Contribution (+/-): 0.4435 % / 1.0496 %
||T1||/||T2|| : 8.1226
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 | | -0.802059 |
| 3 1 | 2 4 | 95 | | -0.520380 |
| 3 1 | 3 4 | 96 | | 0.214038 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.024733 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | 0.028956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.198501
Printed all double excitations greater than 0.024438
*******************************************************************************
--------------------------
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. 65
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5810850661 15.8121289931
2 0.5899556512 16.0535098910
3 0.7380774097 20.0841079729
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.458367010504901
@@ 4 2 -112.449496425457923
@@ 4 3 -112.301374666902390
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1405 %
Double Excitation Contribution : 2.8595 %
||T1||/||T2|| : 5.8284
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 | | -0.571378 |
| 2 3 | 2 1 | 113 | | -0.360063 |
| 3 2 | 1 1 | 81 | | 0.571378 |
| 3 2 | 2 1 | 82 | | 0.360063 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 3 | 95 63 | 14107 | -0.007424 |
| 3 2 1 1 | 1 2 3 4 | 63 95 | 21307 | 0.007424 |
| 4 2 2 1 | 4 1 1 3 | 159 63 | 14171 | -0.007557 |
| 4 2 2 1 | 9 1 1 3 | 164 63 | 14176 | 0.010396 |
| 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | -0.014124 |
| 4 2 2 1 | 11 1 1 5 | 166 125 | 28190 | -0.007919 |
| 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | -0.010045 |
| 4 2 2 1 | 11 2 1 5 | 166 126 | 28416 | -0.008149 |
| 1 2 3 1 | 40 1 1 3 | 211 63 | 14223 | 0.007557 |
| 1 2 3 1 | 41 1 1 3 | 212 63 | 14224 | 0.010396 |
| 1 2 3 1 | 40 1 1 5 | 211 125 | 28235 | 0.014124 |
| 1 2 3 1 | 42 1 1 5 | 213 125 | 28237 | -0.007919 |
| 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | 0.010045 |
| 1 2 3 1 | 42 2 1 5 | 213 126 | 28463 | -0.008149 |
| 3 1 1 2 | 1 1 3 1 | 63 156 | 35093 | -0.007557 |
| 3 1 1 2 | 1 1 5 1 | 125 156 | 35155 | -0.014124 |
| 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | -0.010045 |
| 3 1 1 2 | 1 2 3 1 | 63 157 | 35319 | -0.010396 |
| 3 1 1 2 | 1 3 5 1 | 125 158 | 35607 | 0.007919 |
| 3 1 1 2 | 2 3 5 1 | 126 158 | 35608 | 0.008149 |
| 3 1 1 2 | 1 20 3 1 | 63 175 | 39387 | -0.007557 |
| 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | -0.014124 |
| 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | -0.010045 |
| 3 1 1 2 | 1 25 3 1 | 63 180 | 40517 | 0.010396 |
| 3 1 1 2 | 1 27 5 1 | 125 182 | 41031 | -0.007919 |
| 3 1 1 2 | 2 27 5 1 | 126 182 | 41032 | -0.008149 |
| 4 1 1 1 | 7 45 1 3 | 7 155 | 72951 | 0.007749 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | 78202 | 0.013086 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | -0.012738 |
| 4 1 1 1 | 9 27 1 4 | 9 192 | 78207 | -0.007284 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | -0.010218 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | 0.013055 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.009173 |
| 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | -0.007749 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | 78261 | 0.010247 |
| 4 1 1 1 | 1 27 5 4 | 65 192 | 78263 | 0.008864 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | 78264 | 0.011038 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.031135 |
| 4 1 1 1 | 4 28 1 4 | 4 193 | 78344 | 0.010388 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | -0.023787 |
| 4 1 1 1 | 6 28 1 4 | 6 193 | 78346 | -0.007009 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | 78348 | 0.008981 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | 0.017137 |
| 4 1 1 1 | 10 30 2 4 | 26 195 | 78650 | 0.013222 |
| 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | -0.015711 |
| 4 1 1 1 | 14 30 2 4 | 30 195 | 78654 | 0.006983 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | 0.014723 |
| 4 1 1 1 | 9 30 4 4 | 57 195 | 78681 | 0.013222 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | -0.013030 |
| 4 1 1 1 | 8 32 2 4 | 24 197 | 78932 | 0.007182 |
| 4 1 1 1 | 2 45 3 5 | 34 265 | 88598 | 0.008242 |
| 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | -0.007749 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | 88708 | -0.010247 |
| 4 1 1 1 | 4 46 1 5 | 4 266 | 88710 | -0.008864 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | 88711 | -0.011038 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.031135 |
| 4 1 1 1 | 6 46 4 5 | 54 266 | 88760 | -0.010388 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | 0.023787 |
| 4 1 1 1 | 8 46 4 5 | 56 266 | 88762 | 0.007009 |
| 4 1 1 1 | 10 46 4 5 | 58 266 | 88764 | -0.008981 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | 89041 | -0.008045 |
| 4 1 1 1 | 4 48 4 5 | 52 268 | 89042 | 0.007246 |
| 4 1 1 1 | 2 51 2 5 | 18 271 | 89434 | 0.006973 |
| 4 1 1 1 | 5 55 5 5 | 69 275 | 90053 | 0.007395 |
| 4 1 1 1 | 10 55 5 5 | 74 275 | 90058 | 0.008215 |
| 3 1 2 1 | 15 26 1 4 | 95 191 | 78151 | -0.008242 |
| 3 1 2 1 | 30 32 1 4 | 110 197 | 79018 | -0.006973 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | 88649 | -0.013086 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | 0.012738 |
| 3 1 2 1 | 10 45 1 5 | 90 265 | 88654 | 0.007284 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | 0.010218 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.031135 |
| 3 1 2 1 | 5 46 1 5 | 85 266 | 88791 | -0.007974 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | 0.026600 |
| 3 1 2 1 | 9 46 1 5 | 89 266 | 88795 | -0.011575 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.014723 |
| 3 1 2 1 | 27 48 1 5 | 107 268 | 89097 | -0.013222 |
| 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | 0.013030 |
| 3 1 2 1 | 25 50 1 5 | 105 270 | 89379 | -0.007182 |
| 2 1 3 1 | 7 44 1 3 | 118 154 | 72920 | -0.007749 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.031135 |
| 2 1 3 1 | 4 27 1 4 | 115 192 | 78313 | 0.007974 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | -0.026600 |
| 2 1 3 1 | 8 27 1 4 | 119 192 | 78317 | 0.011575 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | 78594 | 0.008045 |
| 2 1 3 1 | 2 29 1 4 | 113 194 | 78595 | -0.007246 |
| 2 1 3 1 | 19 36 1 4 | 130 201 | 79606 | -0.007395 |
| 2 1 3 1 | 24 36 1 4 | 135 201 | 79611 | -0.008215 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | -0.013055 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | -0.009173 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.017137 |
| 2 1 3 1 | 27 48 1 5 | 138 268 | 89128 | -0.013222 |
| 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | 0.015711 |
| 2 1 3 1 | 31 48 1 5 | 142 268 | 89132 | -0.006983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.197120
Printed all double excitations greater than 0.006764
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7143 %
Double Excitation Contribution : 3.2857 %
||T1||/||T2|| : 5.4254
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 | | 0.580282 |
| 2 3 | 2 1 | 113 | | 0.349863 |
| 3 2 | 1 1 | 81 | | 0.580282 |
| 3 2 | 2 1 | 82 | | 0.349863 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.037476 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.037476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.196687
Printed all double excitations greater than 0.036253
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2498 %
Double Excitation Contribution : 3.7502 %
||T1||/||T2|| : 5.0661
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 | | -0.265991 |
| 2 3 | 2 1 | 113 | | 0.437798 |
| 3 2 | 1 1 | 81 | | -0.265991 |
| 3 2 | 2 1 | 82 | | 0.437798 |
| 4 1 | 1 5 | 65 | | 0.651349 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.040535 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | 0.040052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.196214
Printed all double excitations greater than 0.038731
*******************************************************************************
--------------------------
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. 65
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5522130088 15.0264803485
2 0.5806509226 15.8003153454
3 0.7287379930 19.8299695153
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.487239067823495
@@ 4 2 -112.458801154081797
@@ 4 3 -112.310714083656563
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2011 %
Double Excitation Contribution (+/-): 0.2035 % / 0.5953 %
||T1||/||T2|| : 11.1435
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 | | 0.556921 |
| 2 3 | 2 1 | 113 | | 0.375974 |
| 3 2 | 1 1 | 81 | | 0.556921 |
| 3 2 | 2 1 | 82 | | 0.375974 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 9 1 1 3 | 164 63 | (-) 14176 | -0.003838 |
| 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | -0.003681 |
| 1 2 3 1 | 41 1 1 3 | 212 63 | (-) 14224 | -0.004918 |
| 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | -0.005599 |
| 1 2 3 1 | 42 1 1 5 | 213 125 | (-) 28237 | 0.003650 |
| 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | -0.004039 |
| 1 2 3 1 | 42 2 1 5 | 213 126 | (-) 28463 | 0.003807 |
| 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.005599 |
| 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | 0.004039 |
| 3 1 1 2 | 1 2 3 1 | 63 157 | (-) 35319 | 0.004918 |
| 3 1 1 2 | 1 3 5 1 | 125 158 | (-) 35607 | -0.003650 |
| 3 1 1 2 | 2 3 5 1 | 126 158 | (-) 35608 | -0.003807 |
| 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | -0.003681 |
| 3 1 1 2 | 1 25 3 1 | 63 180 | (-) 40517 | -0.003838 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | 0.006048 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | -0.006038 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | -0.004771 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | 0.005900 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | -0.004093 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | 0.004771 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | 0.004384 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | -0.005771 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.004714 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.004305 |
| 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | 0.003690 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | 0.005679 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | -0.004918 |
| 4 1 1 1 | 1 27 5 4 | 65 192 | (-) 78263 | -0.003932 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | 0.004199 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | -0.005153 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.012091 |
| 4 1 1 1 | 4 28 1 4 | 4 193 | (-) 78344 | -0.003581 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | -0.009815 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | 0.010580 |
| 4 1 1 1 | 6 28 1 4 | 6 193 | (+) 78346 | -0.005860 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | -0.004204 |
| 4 1 1 1 | 10 28 1 4 | 10 193 | (+) 78350 | -0.004917 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | -0.008253 |
| 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | -0.005436 |
| 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | 0.007512 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | -0.007146 |
| 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | -0.006473 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | 0.006604 |
| 4 1 1 1 | 11 30 4 4 | 59 195 | (+) 78683 | -0.004099 |
| 4 1 1 1 | 2 45 3 5 | 34 265 | (+) 88598 | -0.004038 |
| 4 1 1 1 | 2 45 3 5 | 34 265 | (-) 88598 | 0.003873 |
| 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | -0.003690 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | 0.005679 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | -0.004918 |
| 4 1 1 1 | 4 46 1 5 | 4 266 | (-) 88710 | -0.003932 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | 0.004199 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | -0.005153 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.012091 |
| 4 1 1 1 | 6 46 4 5 | 54 266 | (-) 88760 | -0.003581 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | 0.010580 |
| 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | -0.004204 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | -0.003953 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | 0.004148 |
| 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | 0.009815 |
| 4 1 1 1 | 6 53 5 5 | 70 273 | (+) 89770 | 0.005860 |
| 4 1 1 1 | 7 53 5 5 | 71 273 | (+) 89771 | 0.004099 |
| 4 1 1 1 | 5 55 5 5 | 69 275 | (-) 90053 | 0.003732 |
| 4 1 1 1 | 10 55 5 5 | 74 275 | (-) 90058 | 0.004102 |
| 3 1 2 1 | 15 26 1 4 | 95 191 | (+) 78151 | -0.004038 |
| 3 1 2 1 | 15 26 1 4 | 95 191 | (-) 78151 | 0.003873 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | 0.006048 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | -0.006038 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | -0.004771 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | 0.005900 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | -0.004093 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | 0.004771 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.014092 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | 0.012745 |
| 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | -0.005326 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | -0.007146 |
| 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | -0.006473 |
| 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | 0.006604 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.014092 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | 0.012745 |
| 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | -0.005326 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | -0.003953 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | 0.004148 |
| 2 1 3 1 | 19 36 1 4 | 130 201 | (-) 79606 | 0.003732 |
| 2 1 3 1 | 24 36 1 4 | 135 201 | (-) 79611 | 0.004102 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | 0.004384 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | -0.005771 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.004714 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.004305 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | -0.008253 |
| 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | -0.005436 |
| 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | 0.007512 |
| 2 2 3 2 | 29 7 1 1 | 140 282 | (+) 91118 | 0.004917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.199200
Printed all double excitations greater than 0.003575
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9844 %
Double Excitation Contribution (+/-): 0.2417 % / 0.7739 %
||T1||/||T2|| : 9.8725
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 | | 0.577391 |
| 2 3 | 2 1 | 113 | | 0.362213 |
| 3 2 | 1 1 | 81 | | -0.577391 |
| 3 2 | 2 1 | 82 | | -0.362213 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 14075 | 0.005056 |
| 3 2 1 1 | 2 1 4 3 | 95 63 | (-) 14107 | -0.005443 |
| 3 2 1 1 | 1 1 5 3 | 125 63 | (-) 14137 | -0.004130 |
| 3 2 1 1 | 1 1 4 4 | 94 94 | (-) 21112 | 0.007014 |
| 3 2 1 1 | 2 1 4 4 | 95 94 | (-) 21113 | 0.005367 |
| 3 2 1 1 | 1 2 3 4 | 63 95 | (-) 21307 | -0.005443 |
| 3 2 1 1 | 1 2 4 4 | 94 95 | (-) 21338 | 0.005367 |
| 3 2 1 1 | 1 1 3 5 | 63 125 | (+) 28087 | -0.005293 |
| 3 2 1 1 | 1 1 3 5 | 63 125 | (-) 28087 | -0.004130 |
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.012553 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.009970 |
| 3 2 1 1 | 3 1 5 5 | 127 125 | (-) 28151 | 0.004539 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.009970 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | -0.007217 |
| 3 2 1 1 | 1 3 5 5 | 125 127 | (-) 28601 | 0.004539 |
| 4 2 2 1 | 9 1 1 3 | 164 63 | (-) 14176 | 0.004086 |
| 1 2 3 1 | 41 1 1 3 | 212 63 | (-) 14224 | 0.004086 |
| 3 1 1 2 | 1 2 3 1 | 63 157 | (-) 35319 | 0.004086 |
| 3 1 1 2 | 1 25 3 1 | 63 180 | (-) 40517 | -0.004086 |
| 4 1 2 2 | 4 20 1 1 | 159 175 | (-) 39483 | -0.004843 |
| 1 1 3 2 | 40 1 1 1 | 211 156 | (-) 35241 | 0.004843 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | -0.006590 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | 0.006612 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | 0.005224 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | -0.006436 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | 0.004453 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.005163 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | -0.004671 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | 0.006602 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | -0.004934 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | 0.004633 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | -0.005743 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | 0.005174 |
| 4 1 1 1 | 1 27 5 4 | 65 192 | (-) 78263 | 0.004483 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | -0.004343 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | 0.005577 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.013659 |
| 4 1 1 1 | 4 28 1 4 | 4 193 | (-) 78344 | 0.004158 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | 0.011171 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | -0.011186 |
| 4 1 1 1 | 6 28 1 4 | 6 193 | (+) 78346 | 0.006889 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | 0.004676 |
| 4 1 1 1 | 10 28 1 4 | 10 193 | (+) 78350 | 0.005427 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.008481 |
| 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | 0.005630 |
| 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | -0.007419 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.007534 |
| 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | 0.007713 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | -0.007022 |
| 4 1 1 1 | 11 30 4 4 | 59 195 | (+) 78683 | 0.004583 |
| 4 1 1 1 | 2 45 3 5 | 34 265 | (+) 88598 | -0.004321 |
| 4 1 1 1 | 2 45 3 5 | 34 265 | (-) 88598 | 0.004164 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | 0.005743 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | -0.005174 |
| 4 1 1 1 | 4 46 1 5 | 4 266 | (-) 88710 | -0.004483 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | 0.004343 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | -0.005577 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.013659 |
| 4 1 1 1 | 6 46 4 5 | 54 266 | (-) 88760 | -0.004158 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | 0.011186 |
| 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | -0.004676 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | -0.004066 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | 0.004096 |
| 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | 0.011171 |
| 4 1 1 1 | 6 53 5 5 | 70 273 | (+) 89770 | 0.006889 |
| 4 1 1 1 | 7 53 5 5 | 71 273 | (+) 89771 | 0.004583 |
| 4 1 1 1 | 10 55 5 5 | 74 275 | (-) 90058 | 0.004143 |
| 3 1 2 1 | 15 26 1 4 | 95 191 | (+) 78151 | 0.004321 |
| 3 1 2 1 | 15 26 1 4 | 95 191 | (-) 78151 | -0.004164 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | 0.006590 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | -0.006612 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | -0.005224 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | 0.006436 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | -0.004453 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | 0.005163 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.017794 |
| 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | -0.005105 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | 0.014267 |
| 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | -0.005707 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | -0.007534 |
| 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | -0.007713 |
| 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | 0.007022 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.017794 |
| 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | 0.005105 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | -0.014267 |
| 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | 0.005707 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | 0.004066 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | -0.004096 |
| 2 1 3 1 | 24 36 1 4 | 135 201 | (-) 79611 | -0.004143 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | 0.004671 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | -0.006602 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.004934 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.004633 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | -0.008481 |
| 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | -0.005630 |
| 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | 0.007419 |
| 2 2 3 2 | 29 7 1 1 | 140 282 | (+) 91118 | 0.005427 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.198982
Printed all double excitations greater than 0.004031
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8300 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1991 %
Double Excitation Contribution (+/-): 0.1833 % / 0.6177 %
||T1||/||T2|| : 11.1289
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 113 | | 0.231595 |
| 3 2 | 2 1 | 82 | | 0.231595 |
| 4 1 | 1 5 | 65 | | 0.928831 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.021136 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.025195 |
| 4 1 1 1 | 5 44 5 3 | 69 154 | (-) 72871 | -0.018488 |
| 4 1 1 1 | 8 45 1 3 | 8 155 | (-) 72952 | 0.020517 |
| 2 1 3 1 | 8 44 1 3 | 119 154 | (-) 72921 | 0.020517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.199197
Printed all double excitations greater than 0.017899
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 : -113.0394520766337081
Iter. 1: Coupled cluster CCSD energy : -113.0390448445370168
Iter. 2: Coupled cluster CCSD energy : -113.0449927031707631
Iter. 3: Coupled cluster CCSD energy : -113.0453224753290726
Iter. 4: Coupled cluster CCSD energy : -113.0452787610074381
Iter. 5: Coupled cluster CCSD energy : -113.0452906324546234
Iter. 6: Coupled cluster CCSD energy : -113.0452891474753301
Iter. 7: Coupled cluster CCSD energy : -113.0452888629001080
Iter. 8: Coupled cluster CCSD energy : -113.0452886381205104
Iter. 9: Coupled cluster CCSD energy : -113.0452886042127574
Iter. 10: Coupled cluster CCSD energy : -113.0452885942900281
CCSD energy converged to within 0.10D-07 is -113.045288594290
Final 2-norm of the CC vector function: 4.62737073D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.6080984125
Total RSTAR energy: -113.0394520766
Total CCSD energy: -113.0452885943
+--------------------------------------------+
! 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 0.4595924587 12.5061469738
2 0.4988869998 13.5754058302
3 0.6440887156 17.5265455067
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.585696135586801
@@ 1 2 -112.546401594444404
@@ 1 3 -112.401199878644064
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8227 %
Double Excitation Contribution : 5.1773 %
||T1||/||T2|| : 4.2796
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 | | 0.959653 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.063980 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.076156 |
| 1 1 1 1 | 7 1 5 5 | 227 221 | 25872 | 0.059210 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | -0.079958 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | -0.079958 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.194754
Printed all double excitations greater than 0.045507
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5754 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7907 %
Double Excitation Contribution : 4.2093 %
||T1||/||T2|| : 4.7704
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 | | 0.960358 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.056533 |
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.096213 |
| 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | 0.070265 |
| 2 1 2 1 | 2 2 1 5 | 277 222 | 38448 | -0.050803 |
| 3 1 3 1 | 2 2 1 5 | 308 222 | 47500 | -0.050803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.195745
Printed all double excitations greater than 0.041033
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6241 %
Double Excitation Contribution : 5.3759 %
||T1||/||T2|| : 4.1954
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 166 | | 0.226111 |
| 1 1 | 3 5 | 223 | | 0.879107 |
| 2 2 | 1 1 | 276 | | -0.212466 |
| 3 3 | 1 1 | 307 | | -0.212466 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.053704 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | 0.077372 |
| 1 1 1 1 | 7 3 5 5 | 227 223 | 25874 | 0.059582 |
| 2 1 2 1 | 2 3 1 5 | 277 223 | 38449 | -0.076095 |
| 3 1 3 1 | 2 3 1 5 | 308 223 | 47501 | -0.076095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.194550
Printed all double excitations greater than 0.046372
--------------------------
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 0.4293830625 11.6841074875
2 0.4651574066 12.6575769084
3 0.5145335101 14.0011690331
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.615905531769130
@@ 1 2 -112.580131187715324
@@ 1 3 -112.530755084157036
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9413 %
Double Excitation Contribution (+/-): 0.1980 % / 0.8607 %
||T1||/||T2|| : 9.6673
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 | | 0.843097 |
| 1 1 | 2 5 | 222 | | -0.489813 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | 0.023385 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | -0.032759 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | -0.032759 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198939
Printed all double excitations greater than 0.020578
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8849 %
Double Excitation Contribution (+/-): 0.1684 % / 0.9467 %
||T1||/||T2|| : 9.4169
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 | | 0.483996 |
| 1 1 | 2 5 | 222 | | 0.828243 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.043571 |
| 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | 0.027555 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | -0.022019 |
| 2 1 2 1 | 2 2 1 5 | 277 222 | (-) 38448 | -0.024160 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | -0.022019 |
| 3 1 3 1 | 2 2 1 5 | 308 222 | (-) 47500 | -0.024160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.198882
Printed all double excitations greater than 0.021120
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1171 %
Double Excitation Contribution (+/-): 0.3014 % / 0.5815 %
||T1||/||T2|| : 10.5954
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 | | 0.534457 |
| 2 2 | 2 1 | 277 | | 0.383711 |
| 3 3 | 1 1 | 307 | | 0.534457 |
| 3 3 | 2 1 | 308 | | 0.383711 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | 0.020292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9307
Printed all single excitations greater than 0.199115
Printed all double excitations greater than 0.018793
*******************************************************************************
--------------------------
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 0.3972454948 10.8095997841
2 0.5246662999 14.2768962697
3 0.6167175449 16.7817380636
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.648043099511696
@@ 2 2 -112.520622294349437
@@ 2 3 -112.428571049380182
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8096 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8475 %
Double Excitation Contribution : 5.1525 %
||T1||/||T2|| : 4.2904
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 | | 0.897390 |
| 2 1 | 2 5 | 126 | | 0.323415 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.050265 |
| 2 1 1 1 | 29 22 1 4 | 29 187 | 42065 | -0.060427 |
| 2 1 1 1 | 29 22 2 4 | 60 187 | 42096 | -0.052695 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.058086 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.070509 |
| 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | 0.053485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.194779
Printed all double excitations greater than 0.045398
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7671 %
Double Excitation Contribution : 4.2329 %
||T1||/||T2|| : 4.7565
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 | | -0.340601 |
| 2 1 | 2 5 | 126 | | 0.893129 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.042310 |
| 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.069541 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.049164 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.077435 |
| 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | -0.049148 |
| 1 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.049503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.195721
Printed all double excitations greater than 0.041148
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9822 %
Double Excitation Contribution : 6.0178 %
||T1||/||T2|| : 3.9519
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 | | 0.824197 |
| 2 1 | 2 4 | 95 | | 0.429443 |
| 2 1 | 3 4 | 96 | | -0.194091 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.055188 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.073767 |
| 1 1 2 1 | 49 30 1 3 | 204 140 | 31618 | 0.050866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9552
Printed all single excitations greater than 0.193889
Printed all double excitations greater than 0.049062
*******************************************************************************
--------------------------
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 0.3128739703 8.5137338146
2 0.4999864140 13.6053224117
3 0.5726375427 15.5822601879
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.732414624008015
@@ 2 2 -112.545302180269758
@@ 2 3 -112.472651051574303
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1903 %
Double Excitation Contribution (+/-): 0.1293 % / 0.6804 %
||T1||/||T2|| : 11.0682
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 | | 0.799618 |
| 2 1 | 2 5 | 126 | | 0.543869 |
| 2 1 | 3 5 | 127 | | -0.217540 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.022452 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.019009 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.023437 |
| 1 1 2 1 | 50 21 1 4 | 205 186 | (-) 42015 | -0.018055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.199189
Printed all double excitations greater than 0.017996
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7347 %
Double Excitation Contribution (+/-): 0.1933 % / 1.0720 %
||T1||/||T2|| : 8.8336
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 | | -0.565370 |
| 2 1 | 2 5 | 126 | | 0.795149 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.035488 |
| 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.023589 |
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.027467 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.031040 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.023611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.198731
Printed all double excitations greater than 0.022497
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4802 %
Double Excitation Contribution (+/-): 0.3317 % / 1.1881 %
||T1||/||T2|| : 8.0497
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 | | -0.787441 |
| 2 1 | 2 4 | 95 | | -0.533636 |
| 2 1 | 3 4 | 96 | | 0.226510 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.026770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.198474
Printed all double excitations greater than 0.024656
*******************************************************************************
--------------------------
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 0.3972454948 10.8095997841
2 0.5246662999 14.2768962697
3 0.6167175449 16.7817380636
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.648043099511639
@@ 3 2 -112.520622294349437
@@ 3 3 -112.428571049380125
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8096 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8475 %
Double Excitation Contribution : 5.1525 %
||T1||/||T2|| : 4.2904
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 | | 0.897390 |
| 3 1 | 2 5 | 126 | | 0.323415 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 22 1 4 | 29 187 | 42065 | -0.052695 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.050265 |
| 3 1 1 1 | 29 22 2 4 | 60 187 | 42096 | -0.060427 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.058086 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.070509 |
| 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | 0.053485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.194779
Printed all double excitations greater than 0.045398
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7671 %
Double Excitation Contribution : 4.2329 %
||T1||/||T2|| : 4.7565
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 | | -0.340601 |
| 3 1 | 2 5 | 126 | | 0.893129 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.042310 |
| 3 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.049503 |
| 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.069541 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.049164 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.077435 |
| 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | -0.049148 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.195721
Printed all double excitations greater than 0.041148
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9822 %
Double Excitation Contribution : 6.0178 %
||T1||/||T2|| : 3.9519
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 | | 0.824197 |
| 3 1 | 2 4 | 95 | | 0.429443 |
| 3 1 | 3 4 | 96 | | -0.194091 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.073767 |
| 3 1 1 1 | 9 31 1 3 | 9 141 | 31649 | 0.050866 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.055188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9552
Printed all single excitations greater than 0.193889
Printed all double excitations greater than 0.049062
*******************************************************************************
--------------------------
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 0.3128739703 8.5137338146
2 0.4999864140 13.6053224117
3 0.5726375427 15.5822601879
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.732414624007973
@@ 3 2 -112.545302180269786
@@ 3 3 -112.472651051574260
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1903 %
Double Excitation Contribution (+/-): 0.1293 % / 0.6804 %
||T1||/||T2|| : 11.0682
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 | | 0.799618 |
| 3 1 | 2 5 | 126 | | 0.543869 |
| 3 1 | 3 5 | 127 | | -0.217540 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.022452 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.019009 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.023437 |
| 1 1 3 1 | 34 21 1 4 | 205 186 | (-) 42015 | -0.018055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.199189
Printed all double excitations greater than 0.017996
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7347 %
Double Excitation Contribution (+/-): 0.1933 % / 1.0720 %
||T1||/||T2|| : 8.8336
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 | | -0.565370 |
| 3 1 | 2 5 | 126 | | 0.795149 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.023589 |
| 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.035488 |
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.027467 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.031040 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.023611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.198731
Printed all double excitations greater than 0.022497
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4802 %
Double Excitation Contribution (+/-): 0.3317 % / 1.1881 %
||T1||/||T2|| : 8.0497
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 | | -0.787441 |
| 3 1 | 2 4 | 95 | | -0.533636 |
| 3 1 | 3 4 | 96 | | 0.226510 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | 0.026770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.198474
Printed all double excitations greater than 0.024656
*******************************************************************************
--------------------------
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 0.5757762499 15.6676687562
2 0.5794149889 15.7666838808
3 0.7308398436 19.8871637811
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.469512344347550
@@ 4 2 -112.465873605359846
@@ 4 3 -112.314448750655941
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3091 %
Double Excitation Contribution : 3.6909 %
||T1||/||T2|| : 5.1082
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 | | -0.562543 |
| 2 3 | 2 1 | 113 | | -0.365996 |
| 3 2 | 1 1 | 81 | | 0.562543 |
| 3 2 | 2 1 | 82 | | 0.365996 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.014614 |
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | 0.008865 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.014614 |
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | -0.008865 |
| 4 2 2 1 | 4 1 1 3 | 159 63 | 14171 | -0.007836 |
| 4 2 2 1 | 9 1 1 3 | 164 63 | 14176 | 0.010799 |
| 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | -0.018712 |
| 4 2 2 1 | 11 1 1 5 | 166 125 | 28190 | -0.010383 |
| 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | -0.015392 |
| 4 2 2 1 | 11 2 1 5 | 166 126 | 28416 | -0.010310 |
| 4 2 2 1 | 4 3 1 5 | 159 127 | 28635 | 0.009034 |
| 1 2 3 1 | 40 1 1 3 | 211 63 | 14223 | 0.007836 |
| 1 2 3 1 | 41 1 1 3 | 212 63 | 14224 | 0.010799 |
| 1 2 3 1 | 40 1 1 5 | 211 125 | 28235 | 0.018712 |
| 1 2 3 1 | 42 1 1 5 | 213 125 | 28237 | -0.010383 |
| 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | 0.015392 |
| 1 2 3 1 | 42 2 1 5 | 213 126 | 28463 | -0.010310 |
| 1 2 3 1 | 40 3 1 5 | 211 127 | 28687 | -0.009034 |
| 3 1 1 2 | 1 1 3 1 | 63 156 | 35093 | -0.007836 |
| 3 1 1 2 | 1 1 5 1 | 125 156 | 35155 | -0.018712 |
| 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | -0.015392 |
| 3 1 1 2 | 3 1 5 1 | 127 156 | 35157 | 0.009034 |
| 3 1 1 2 | 1 2 3 1 | 63 157 | 35319 | -0.010799 |
| 3 1 1 2 | 1 3 5 1 | 125 158 | 35607 | 0.010383 |
| 3 1 1 2 | 2 3 5 1 | 126 158 | 35608 | 0.010310 |
| 3 1 1 2 | 1 20 3 1 | 63 175 | 39387 | -0.007836 |
| 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | -0.018712 |
| 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | -0.015392 |
| 3 1 1 2 | 3 20 5 1 | 127 175 | 39451 | 0.009034 |
| 3 1 1 2 | 1 25 3 1 | 63 180 | 40517 | 0.010799 |
| 3 1 1 2 | 1 27 5 1 | 125 182 | 41031 | -0.010383 |
| 3 1 1 2 | 2 27 5 1 | 126 182 | 41032 | -0.010310 |
| 4 1 1 1 | 7 45 1 3 | 7 155 | 72951 | 0.012453 |
| 4 1 1 1 | 8 45 1 3 | 8 155 | 72952 | 0.009762 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | 78202 | 0.011327 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | -0.010689 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | -0.008597 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | 0.013741 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.010486 |
| 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | -0.012453 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | 78261 | 0.011949 |
| 4 1 1 1 | 1 27 5 4 | 65 192 | 78263 | 0.009973 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | 78264 | 0.012157 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.031353 |
| 4 1 1 1 | 4 28 1 4 | 4 193 | 78344 | 0.015314 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | -0.023051 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | 78348 | 0.008339 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | 0.021295 |
| 4 1 1 1 | 10 30 2 4 | 26 195 | 78650 | 0.017365 |
| 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | -0.019474 |
| 4 1 1 1 | 14 30 2 4 | 30 195 | 78654 | 0.008111 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | 0.018741 |
| 4 1 1 1 | 9 30 4 4 | 57 195 | 78681 | 0.017365 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | -0.014385 |
| 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | -0.012453 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | 88708 | -0.011949 |
| 4 1 1 1 | 4 46 1 5 | 4 266 | 88710 | -0.009973 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | 88711 | -0.012157 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.031353 |
| 4 1 1 1 | 6 46 4 5 | 54 266 | 88760 | -0.015314 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | 0.023051 |
| 4 1 1 1 | 10 46 4 5 | 58 266 | 88764 | -0.008339 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | 89041 | -0.011906 |
| 4 1 1 1 | 4 48 4 5 | 52 268 | 89042 | 0.009029 |
| 4 1 1 1 | 6 48 4 5 | 54 268 | 89044 | -0.009762 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | 89045 | -0.008805 |
| 4 1 1 1 | 2 51 2 5 | 18 271 | 89434 | 0.010562 |
| 4 1 1 1 | 5 55 5 5 | 69 275 | 90053 | 0.009661 |
| 4 1 1 1 | 10 55 5 5 | 74 275 | 90058 | 0.009654 |
| 3 1 2 1 | 30 32 1 4 | 110 197 | 79018 | -0.010562 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | 88649 | -0.011327 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | 0.010689 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | 0.008597 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.031353 |
| 3 1 2 1 | 5 46 1 5 | 85 266 | 88791 | -0.012760 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | 0.027959 |
| 3 1 2 1 | 9 46 1 5 | 89 266 | 88795 | -0.012113 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.018741 |
| 3 1 2 1 | 27 48 1 5 | 107 268 | 89097 | -0.017365 |
| 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | 0.014385 |
| 2 1 3 1 | 7 44 1 3 | 118 154 | 72920 | -0.012453 |
| 2 1 3 1 | 8 44 1 3 | 119 154 | 72921 | -0.009762 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.031353 |
| 2 1 3 1 | 4 27 1 4 | 115 192 | 78313 | 0.012760 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | -0.027959 |
| 2 1 3 1 | 8 27 1 4 | 119 192 | 78317 | 0.012113 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | 78594 | 0.011906 |
| 2 1 3 1 | 2 29 1 4 | 113 194 | 78595 | -0.009029 |
| 2 1 3 1 | 4 29 1 4 | 115 194 | 78597 | -0.009762 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | 78598 | 0.008805 |
| 2 1 3 1 | 19 36 1 4 | 130 201 | 79606 | -0.009661 |
| 2 1 3 1 | 24 36 1 4 | 135 201 | 79611 | -0.009654 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | -0.013741 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | -0.010486 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.021295 |
| 2 1 3 1 | 27 48 1 5 | 138 268 | 89128 | -0.017365 |
| 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | 0.019474 |
| 2 1 3 1 | 31 48 1 5 | 142 268 | 89132 | -0.008111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.196274
Printed all double excitations greater than 0.007685
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0860 %
Double Excitation Contribution : 5.9140 %
||T1||/||T2|| : 3.9886
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 | | 0.561892 |
| 2 3 | 2 1 | 113 | | 0.358553 |
| 3 2 | 1 1 | 81 | | 0.561892 |
| 3 2 | 2 1 | 82 | | 0.358553 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.071856 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.063883 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.063883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9497
Printed all single excitations greater than 0.193996
Printed all double excitations greater than 0.048637
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7836 %
Double Excitation Contribution : 7.2164 %
||T1||/||T2|| : 3.5857
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 | | -0.239466 |
| 2 3 | 2 1 | 113 | | 0.324853 |
| 3 2 | 1 1 | 81 | | -0.239466 |
| 3 2 | 2 1 | 82 | | 0.324853 |
| 4 1 | 1 5 | 65 | | 0.769048 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.074735 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.073521 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.073521 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.095436 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.058923 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | 0.063516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.192649
Printed all double excitations greater than 0.053727
*******************************************************************************
--------------------------
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 0.5461786275 14.8622764799
2 0.5696828392 15.5018586164
3 0.7238763869 19.6976784834
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.499109966801683
@@ 4 2 -112.475605755048733
@@ 4 3 -112.321412207428054
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0498 %
Double Excitation Contribution (+/-): 0.1742 % / 0.7759 %
||T1||/||T2|| : 10.2099
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 | | 0.551763 |
| 2 3 | 2 1 | 113 | | 0.380601 |
| 3 2 | 1 1 | 81 | | 0.551763 |
| 3 2 | 2 1 | 82 | | 0.380601 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.005851 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.005851 |
| 4 2 2 1 | 9 1 1 3 | 164 63 | (-) 14176 | -0.004264 |
| 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | -0.005331 |
| 4 2 2 1 | 5 1 1 5 | 160 125 | (-) 28184 | -0.004196 |
| 4 2 2 1 | 2 2 1 5 | 157 126 | (-) 28407 | -0.005138 |
| 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | -0.004771 |
| 1 2 3 1 | 41 1 1 3 | 212 63 | (-) 14224 | -0.005289 |
| 1 2 3 1 | 41 2 1 3 | 212 64 | (-) 14450 | -0.003928 |
| 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | -0.008345 |
| 1 2 3 1 | 42 1 1 5 | 213 125 | (-) 28237 | 0.005093 |
| 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | -0.006850 |
| 1 2 3 1 | 42 2 1 5 | 213 126 | (-) 28463 | 0.005078 |
| 1 2 3 1 | 40 3 1 5 | 211 127 | (-) 28687 | 0.004021 |
| 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.008345 |
| 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | 0.006850 |
| 3 1 1 2 | 3 1 5 1 | 127 156 | (-) 35157 | -0.004021 |
| 3 1 1 2 | 1 2 3 1 | 63 157 | (-) 35319 | 0.005289 |
| 3 1 1 2 | 2 2 3 1 | 64 157 | (-) 35320 | 0.003928 |
| 3 1 1 2 | 1 3 5 1 | 125 158 | (-) 35607 | -0.005093 |
| 3 1 1 2 | 2 3 5 1 | 126 158 | (-) 35608 | -0.005078 |
| 3 1 1 2 | 2 18 5 1 | 126 173 | (-) 38998 | 0.005138 |
| 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | -0.005331 |
| 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | -0.004771 |
| 3 1 1 2 | 1 21 5 1 | 125 176 | (-) 39675 | 0.004196 |
| 3 1 1 2 | 1 25 3 1 | 63 180 | (-) 40517 | -0.004264 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | 0.004850 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | -0.005480 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | 0.005071 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | 0.004100 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | 0.004652 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | -0.005951 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.005306 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.005037 |
| 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | 0.006049 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | 0.006388 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | -0.005897 |
| 4 1 1 1 | 1 27 5 4 | 65 192 | (-) 78263 | -0.004425 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | 0.004485 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | -0.005779 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.010834 |
| 4 1 1 1 | 4 28 1 4 | 4 193 | (-) 78344 | -0.004683 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | -0.007223 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | 0.009888 |
| 4 1 1 1 | 6 28 1 4 | 6 193 | (+) 78346 | -0.004452 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | -0.003923 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | -0.010072 |
| 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | -0.006738 |
| 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | 0.009209 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | -0.007914 |
| 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | -0.008115 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | 0.007345 |
| 4 1 1 1 | 7 32 2 4 | 23 197 | (-) 78931 | 0.003986 |
| 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | -0.006049 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | 0.006388 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | -0.005897 |
| 4 1 1 1 | 4 46 1 5 | 4 266 | (-) 88710 | -0.004425 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | 0.004485 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | -0.005779 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.010834 |
| 4 1 1 1 | 6 46 4 5 | 54 266 | (-) 88760 | -0.004683 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | 0.009888 |
| 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | -0.003923 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | 0.004395 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | -0.006357 |
| 4 1 1 1 | 4 48 4 5 | 52 268 | (-) 89042 | 0.004919 |
| 4 1 1 1 | 6 48 4 5 | 54 268 | (-) 89044 | -0.004820 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | 0.004832 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | (-) 89045 | -0.004665 |
| 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | 0.007223 |
| 4 1 1 1 | 6 53 5 5 | 70 273 | (+) 89770 | 0.004452 |
| 4 1 1 1 | 5 55 5 5 | 69 275 | (-) 90053 | 0.005101 |
| 4 1 1 1 | 10 55 5 5 | 74 275 | (-) 90058 | 0.004998 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | 0.004850 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | -0.005480 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | 0.005071 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | 0.004100 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.015005 |
| 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | -0.005727 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | 0.014085 |
| 3 1 2 1 | 7 46 1 5 | 87 266 | (-) 88793 | 0.004144 |
| 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | -0.005710 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | -0.007914 |
| 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | -0.008115 |
| 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | 0.007345 |
| 3 1 2 1 | 24 50 1 5 | 104 270 | (-) 89378 | 0.003986 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.015005 |
| 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | -0.005727 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | 0.014085 |
| 2 1 3 1 | 6 27 1 4 | 117 192 | (-) 78315 | 0.004144 |
| 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | -0.005710 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | 0.004395 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | -0.006357 |
| 2 1 3 1 | 2 29 1 4 | 113 194 | (-) 78595 | 0.004919 |
| 2 1 3 1 | 4 29 1 4 | 115 194 | (-) 78597 | 0.004820 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | 0.004832 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | (-) 78598 | -0.004665 |
| 2 1 3 1 | 19 36 1 4 | 130 201 | (-) 79606 | 0.005101 |
| 2 1 3 1 | 24 36 1 4 | 135 201 | (-) 79611 | 0.004998 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | 0.004652 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | -0.005951 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.005306 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.005037 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | -0.010072 |
| 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | -0.006738 |
| 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | 0.009209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9503
Printed all single excitations greater than 0.199048
Printed all double excitations greater than 0.003899
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3314 %
Double Excitation Contribution (+/-): 0.2010 % / 1.4677 %
||T1||/||T2|| : 7.6766
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 | | 0.567277 |
| 2 3 | 2 1 | 113 | | 0.370555 |
| 3 2 | 1 1 | 81 | | -0.567277 |
| 3 2 | 2 1 | 82 | | -0.370555 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.036592 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.032621 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.032621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.198324
Printed all double excitations greater than 0.025835
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7835 %
Double Excitation Contribution (+/-): 0.1679 % / 1.0486 %
||T1||/||T2|| : 9.0113
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.957292 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.027605 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.035083 |
| 4 1 1 1 | 5 44 5 3 | 69 154 | (-) 72871 | -0.026434 |
| 4 1 1 1 | 8 45 1 3 | 8 155 | (-) 72952 | 0.026619 |
| 2 1 3 1 | 8 44 1 3 | 119 154 | (-) 72921 | 0.026619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.198780
Printed all double excitations greater than 0.022059
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 : -113.0452885942900281
Iter. 1: Coupled cluster CC3 energy : -113.0593125227866125
Iter. 2: Coupled cluster CC3 energy : -113.0590475148254939
Iter. 3: Coupled cluster CC3 energy : -113.0593902027875401
Iter. 4: Coupled cluster CC3 energy : -113.0594512999888650
Iter. 5: Coupled cluster CC3 energy : -113.0594407584081438
Iter. 6: Coupled cluster CC3 energy : -113.0594421478933498
Iter. 7: Coupled cluster CC3 energy : -113.0594421790753188
Iter. 8: Coupled cluster CC3 energy : -113.0594421528790718
Iter. 9: Coupled cluster CC3 energy : -113.0594421338168019
Iter. 10: Coupled cluster CC3 energy : -113.0594421332529009
CC3 energy converged to within 0.10D-07 is -113.059442133253
Final 2-norm of the CC vector function: 1.70101130D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.6080984125
Total RSTAR energy: -113.0452885943
Total CC3 energy: -113.0594421333
+--------------------------------------------+
! 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= 0.644089
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4538835252 12.3507989916
2 0.4944385821 13.4543582246
3 0.6390078389 17.3882878165
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.605558608023586
@@ 1 2 -112.565003551194494
@@ 1 3 -112.420434294387704
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4766 %
Double Excitation Contribution : 6.5234 %
||T1||/||T2|| : 3.7854
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 | | 0.953153 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.076310 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.083897 |
| 1 1 1 1 | 7 1 5 5 | 227 221 | 25872 | 0.061517 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | -0.092556 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | -0.092556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.193367
Printed all double excitations greater than 0.051082
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9665 %
Double Excitation Contribution : 5.0335 %
||T1||/||T2|| : 4.3436
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 | | 0.957488 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.062245 |
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.103740 |
| 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | 0.072009 |
| 2 1 2 1 | 2 2 1 5 | 277 222 | 38448 | -0.059343 |
| 3 1 3 1 | 2 2 1 5 | 308 222 | 47500 | -0.059343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.194902
Printed all double excitations greater than 0.044871
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2362 %
Double Excitation Contribution : 6.7638 %
||T1||/||T2|| : 3.7127
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 5 | 223 | | 0.885731 |
| 2 2 | 1 1 | 276 | | -0.201976 |
| 3 3 | 1 1 | 307 | | -0.201976 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.064921 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | 0.088013 |
| 1 1 1 1 | 7 3 5 5 | 227 223 | 25874 | 0.063206 |
| 2 1 2 1 | 2 3 1 5 | 277 223 | 38449 | -0.088373 |
| 3 1 3 1 | 2 3 1 5 | 308 223 | 47501 | -0.088373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9475
Printed all single excitations greater than 0.193118
Printed all double excitations greater than 0.052015
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= 0.639008
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.453892 12.351040
2 0.494444 13.454512
3 0.639015 17.388490
Converged root to diff. -0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.420426877479485
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4766 %
Double Excitation Contribution : 6.5234 %
||T1||/||T2|| : 3.7854
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 | | 0.953153 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.076310 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.083898 |
| 1 1 1 1 | 7 1 5 5 | 227 221 | 25872 | 0.061517 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | -0.092556 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | -0.092556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.193367
Printed all double excitations greater than 0.051082
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9665 %
Double Excitation Contribution : 5.0335 %
||T1||/||T2|| : 4.3436
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 | | 0.957487 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.062246 |
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.103740 |
| 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | 0.072008 |
| 2 1 2 1 | 2 2 1 5 | 277 222 | 38448 | -0.059343 |
| 3 1 3 1 | 2 2 1 5 | 308 222 | 47500 | -0.059343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.194902
Printed all double excitations greater than 0.044871
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2362 %
Double Excitation Contribution : 6.7638 %
||T1||/||T2|| : 3.7127
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 5 | 223 | | 0.885731 |
| 2 2 | 1 1 | 276 | | -0.201976 |
| 3 3 | 1 1 | 307 | | -0.201976 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.064921 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | 0.088013 |
| 1 1 1 1 | 7 3 5 5 | 227 223 | 25874 | 0.063206 |
| 2 1 2 1 | 2 3 1 5 | 277 223 | 38449 | -0.088373 |
| 3 1 3 1 | 2 3 1 5 | 308 223 | 47501 | -0.088373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9475
Printed all single excitations greater than 0.193118
Printed all double excitations greater than 0.052015
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= 0.494444
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.454275 12.361458
2 0.494705 13.461606
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= 0.494705
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.454275 12.361447
2 0.494705 13.461599
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.564737463209937
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5514 %
Double Excitation Contribution : 6.4486 %
||T1||/||T2|| : 3.8088
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 | | 0.953539 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.075442 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.083378 |
| 1 1 1 1 | 7 1 5 5 | 227 221 | 25872 | 0.061409 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | -0.091910 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | -0.091910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.193444
Printed all double excitations greater than 0.050788
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0107 %
Double Excitation Contribution : 4.9893 %
||T1||/||T2|| : 4.3638
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 | | 0.957660 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.061876 |
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.103277 |
| 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | 0.071940 |
| 2 1 2 1 | 2 2 1 5 | 277 222 | 38448 | -0.058883 |
| 3 1 3 1 | 2 2 1 5 | 308 222 | 47500 | -0.058883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.194947
Printed all double excitations greater than 0.044674
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.454275
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.454375 12.364186
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.454375
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.454375 12.364182
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 -112.605066799040927
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3642 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5691 %
Double Excitation Contribution : 6.4309 %
||T1||/||T2|| : 3.8144
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 | | 0.953626 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.075223 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.083239 |
| 1 1 1 1 | 7 1 5 5 | 227 221 | 25872 | 0.061383 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | -0.091753 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | -0.091753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.193462
Printed all double excitations greater than 0.050718
--------------------------
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= 0.514534
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4249977454 11.5647769395
2 0.4616396269 12.5618532552
3 0.5146825486 14.0052245759
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.634444387812721
@@ 1 2 -112.597802506313229
@@ 1 3 -112.544759584659516
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6763 %
Double Excitation Contribution (+/-): 0.2487 % / 1.0750 %
||T1||/||T2|| : 8.6340
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 | | 0.851254 |
| 1 1 | 2 5 | 222 | | -0.473480 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | 0.024761 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | -0.037992 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | -0.037992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.198672
Printed all double excitations greater than 0.023010
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5619 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6427 %
Double Excitation Contribution (+/-): 0.2043 % / 1.1529 %
||T1||/||T2|| : 8.5251
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 | | 0.452652 |
| 1 1 | 2 5 | 222 | | 0.847655 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.048892 |
| 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | 0.029131 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | -0.024227 |
| 2 1 2 1 | 2 2 1 5 | 277 222 | (-) 38448 | -0.028110 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | -0.024227 |
| 3 1 3 1 | 2 2 1 5 | 308 222 | (-) 47500 | -0.028110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.198638
Printed all double excitations greater than 0.023300
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9406 %
Double Excitation Contribution (+/-): 0.3812 % / 0.6782 %
||T1||/||T2|| : 9.6640
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 | | 0.537763 |
| 2 2 | 2 1 | 277 | | 0.381737 |
| 3 3 | 1 1 | 307 | | 0.537763 |
| 3 3 | 2 1 | 308 | | 0.381737 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | 0.024599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9330
Printed all single excitations greater than 0.198938
Printed all double excitations greater than 0.020586
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= 0.514683
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.424998 11.564773
2 0.461640 12.561852
3 0.514683 14.005227
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.544759490244573
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6763 %
Double Excitation Contribution (+/-): 0.2487 % / 1.0750 %
||T1||/||T2|| : 8.6340
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 | | 0.851254 |
| 1 1 | 2 5 | 222 | | -0.473480 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | 0.024761 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | -0.037992 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | -0.037992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.198672
Printed all double excitations greater than 0.023010
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5619 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6427 %
Double Excitation Contribution (+/-): 0.2043 % / 1.1529 %
||T1||/||T2|| : 8.5251
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 | | 0.452652 |
| 1 1 | 2 5 | 222 | | 0.847655 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.048892 |
| 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | 0.029131 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | -0.024227 |
| 2 1 2 1 | 2 2 1 5 | 277 222 | (-) 38448 | -0.028110 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | -0.024227 |
| 3 1 3 1 | 2 2 1 5 | 308 222 | (-) 47500 | -0.028110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.198638
Printed all double excitations greater than 0.023300
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9406 %
Double Excitation Contribution (+/-): 0.3812 % / 0.6782 %
||T1||/||T2|| : 9.6640
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 | | 0.537763 |
| 2 2 | 2 1 | 277 | | 0.381737 |
| 3 3 | 1 1 | 307 | | 0.537763 |
| 3 3 | 2 1 | 308 | | 0.381737 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | 0.024599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9330
Printed all single excitations greater than 0.198938
Printed all double excitations greater than 0.020586
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= 0.461640
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.425105 11.567688
2 0.461719 12.564026
Converged root to diff. -0.000080 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.597722675719055
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6802 %
Double Excitation Contribution (+/-): 0.2479 % / 1.0720 %
||T1||/||T2|| : 8.6468
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 | | 0.851072 |
| 1 1 | 2 5 | 222 | | -0.473852 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | 0.024731 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | -0.037917 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | -0.037917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.198676
Printed all double excitations greater than 0.022977
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6461 %
Double Excitation Contribution (+/-): 0.2037 % / 1.1502 %
||T1||/||T2|| : 8.5358
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 | | 0.453351 |
| 1 1 | 2 5 | 222 | | 0.847304 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.048787 |
| 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | 0.029106 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | -0.024210 |
| 2 1 2 1 | 2 2 1 5 | 277 222 | (-) 38448 | -0.028053 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | -0.024210 |
| 3 1 3 1 | 2 2 1 5 | 308 222 | (-) 47500 | -0.028053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.198641
Printed all double excitations greater than 0.023271
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.425105
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.425185 11.569883
Converged root to diff. -0.000081 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.634256737693704
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6834 %
Double Excitation Contribution (+/-): 0.2473 % / 1.0693 %
||T1||/||T2|| : 8.6577
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 | | 0.851096 |
| 1 1 | 2 5 | 222 | | -0.473837 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | 0.024716 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | -0.037853 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | -0.037853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.198679
Printed all double excitations greater than 0.022948
*******************************************************************************
--------------------------
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= 0.616718
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3935055113 10.7078296561
2 0.5206173816 14.1667195958
3 0.6134911289 16.6939428170
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.665936621973941
@@ 2 2 -112.538824751700673
@@ 2 3 -112.445951004385790
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7078 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6750 %
Double Excitation Contribution : 6.3250 %
||T1||/||T2|| : 3.8484
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 | | 0.895923 |
| 2 1 | 2 5 | 126 | | 0.312132 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.058488 |
| 2 1 1 1 | 29 22 1 4 | 29 187 | 42065 | -0.070383 |
| 2 1 1 1 | 29 22 2 4 | 60 187 | 42096 | -0.061952 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.068339 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.077929 |
| 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | 0.055709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.193572
Printed all double excitations greater than 0.050299
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7412 %
Double Excitation Contribution : 5.2588 %
||T1||/||T2|| : 4.2445
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 | | -0.329834 |
| 2 1 | 2 5 | 126 | | 0.892132 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.046152 |
| 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.080259 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.058992 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.088099 |
| 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | -0.051366 |
| 1 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.057503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.194670
Printed all double excitations greater than 0.045864
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.6939 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5822 %
Double Excitation Contribution : 8.4178 %
||T1||/||T2|| : 3.2984
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 | | 0.811088 |
| 2 1 | 2 4 | 95 | | 0.428359 |
| 2 1 | 3 4 | 96 | | -0.194533 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.071245 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.092358 |
| 1 1 2 1 | 49 30 1 3 | 204 140 | 31618 | 0.064640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9471
Printed all single excitations greater than 0.191397
Printed all double excitations greater than 0.058027
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= 0.613491
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.393512 10.708002
2 0.520623 14.166883
3 0.613494 16.694028
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.445947865708959
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7080 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6750 %
Double Excitation Contribution : 6.3250 %
||T1||/||T2|| : 3.8484
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 | | 0.895921 |
| 2 1 | 2 5 | 126 | | 0.312137 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.058488 |
| 2 1 1 1 | 29 22 1 4 | 29 187 | 42065 | -0.070382 |
| 2 1 1 1 | 29 22 2 4 | 60 187 | 42096 | -0.061952 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.068338 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.077928 |
| 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | 0.055709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.193572
Printed all double excitations greater than 0.050299
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7412 %
Double Excitation Contribution : 5.2588 %
||T1||/||T2|| : 4.2445
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 | | -0.329831 |
| 2 1 | 2 5 | 126 | | 0.892133 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.046152 |
| 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.080259 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.058991 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.088099 |
| 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | -0.051366 |
| 1 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.057504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.194670
Printed all double excitations greater than 0.045864
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.6940 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5847 %
Double Excitation Contribution : 8.4153 %
||T1||/||T2|| : 3.2989
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 | | 0.811103 |
| 2 1 | 2 4 | 95 | | 0.428359 |
| 2 1 | 3 4 | 96 | | -0.194527 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.071223 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.092335 |
| 1 1 2 1 | 49 30 1 3 | 204 140 | 31618 | 0.064627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9471
Printed all single excitations greater than 0.191400
Printed all double excitations greater than 0.058018
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= 0.520623
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.393716 10.713561
2 0.520827 14.172425
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= 0.520827
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.393716 10.713551
2 0.520827 14.172416
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.538615421665639
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7092 %
Double Excitation Contribution : 6.2908 %
||T1||/||T2|| : 3.8595
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 | | 0.896008 |
| 2 1 | 2 5 | 126 | | 0.312352 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.058304 |
| 2 1 1 1 | 29 22 1 4 | 29 187 | 42065 | -0.070113 |
| 2 1 1 1 | 29 22 2 4 | 60 187 | 42096 | -0.061680 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.067913 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.077665 |
| 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | 0.055660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.193607
Printed all double excitations greater than 0.050163
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7767 %
Double Excitation Contribution : 5.2233 %
||T1||/||T2|| : 4.2597
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 | | -0.329986 |
| 2 1 | 2 5 | 126 | | 0.892236 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.046040 |
| 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.079976 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.058519 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.087657 |
| 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | -0.051295 |
| 1 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.057284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.194707
Printed all double excitations greater than 0.045709
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.393716
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.393976 10.720619
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.393976
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.393975 10.720607
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.665467051965038
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7516 %
Double Excitation Contribution : 6.2484 %
||T1||/||T2|| : 3.8735
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 | | 0.896150 |
| 2 1 | 2 5 | 126 | | 0.312527 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.058049 |
| 2 1 1 1 | 29 22 1 4 | 29 187 | 42065 | -0.069776 |
| 2 1 1 1 | 29 22 2 4 | 60 187 | 42096 | -0.061356 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.067426 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.077354 |
| 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | 0.055605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.193651
Printed all double excitations greater than 0.049994
*******************************************************************************
--------------------------
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= 0.572638
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3110457333 8.4639849569
2 0.4960502345 13.4982135176
3 0.5711456376 15.5416633853
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.748396399910007
@@ 2 2 -112.563391898781305
@@ 2 3 -112.488296495626997
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0194 %
Double Excitation Contribution (+/-): 0.1536 % / 0.8270 %
||T1||/||T2|| : 10.0487
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 | | 0.802655 |
| 2 1 | 2 5 | 126 | | 0.539031 |
| 2 1 | 3 5 | 127 | | -0.215395 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.026357 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.022224 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.025823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.199017
Printed all double excitations greater than 0.019805
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4369 %
Double Excitation Contribution (+/-): 0.2401 % / 1.3230 %
||T1||/||T2|| : 7.9357
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 | | -0.559148 |
| 2 1 | 2 5 | 126 | | 0.798018 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.041381 |
| 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.027066 |
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.031868 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.034101 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.025720 |
| 1 1 2 1 | 16 23 1 4 | 171 188 | (-) 42433 | 0.025629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.198431
Printed all double excitations greater than 0.025005
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9213 %
Double Excitation Contribution (+/-): 0.4624 % / 1.6162 %
||T1||/||T2|| : 6.8635
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 | | -0.785624 |
| 2 1 | 2 4 | 95 | | -0.530274 |
| 2 1 | 3 4 | 96 | | 0.229457 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.034360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.197910
Printed all double excitations greater than 0.028835
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= 0.571146
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311047 8.464032
2 0.496051 13.498238
3 0.571141 15.541524
Converged root to diff. 0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.488301608197673
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0194 %
Double Excitation Contribution (+/-): 0.1536 % / 0.8270 %
||T1||/||T2|| : 10.0487
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 | | 0.802655 |
| 2 1 | 2 5 | 126 | | 0.539031 |
| 2 1 | 3 5 | 127 | | -0.215395 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.026357 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.022224 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.025823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.199017
Printed all double excitations greater than 0.019805
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4369 %
Double Excitation Contribution (+/-): 0.2401 % / 1.3230 %
||T1||/||T2|| : 7.9357
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 | | -0.559146 |
| 2 1 | 2 5 | 126 | | 0.798020 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.041381 |
| 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.027066 |
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.031868 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.034101 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.025720 |
| 1 1 2 1 | 16 23 1 4 | 171 188 | (-) 42433 | 0.025629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.198431
Printed all double excitations greater than 0.025005
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9213 %
Double Excitation Contribution (+/-): 0.4624 % / 1.6162 %
||T1||/||T2|| : 6.8635
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 | | -0.785624 |
| 2 1 | 2 4 | 95 | | -0.530274 |
| 2 1 | 3 4 | 96 | | 0.229457 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.034360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.197910
Printed all double excitations greater than 0.028835
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= 0.496051
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311183 8.467714
2 0.496203 13.502381
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= 0.496203
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311183 8.467710
2 0.496203 13.502378
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.563238838524782
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0226 %
Double Excitation Contribution (+/-): 0.1533 % / 0.8241 %
||T1||/||T2|| : 10.0655
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 | | 0.802616 |
| 2 1 | 2 5 | 126 | | 0.539104 |
| 2 1 | 3 5 | 127 | | -0.215423 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.026280 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.022129 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.025755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.199020
Printed all double excitations greater than 0.019772
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4445 %
Double Excitation Contribution (+/-): 0.2389 % / 1.3166 %
||T1||/||T2|| : 7.9555
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 | | -0.559176 |
| 2 1 | 2 5 | 126 | | 0.798041 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.041244 |
| 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.026971 |
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.031744 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.034018 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.025627 |
| 1 1 2 1 | 16 23 1 4 | 171 188 | (-) 42433 | 0.025552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.198438
Printed all double excitations greater than 0.024944
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.311183
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311493 8.476158
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.311493
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311493 8.476150
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.747949336017129
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0302 %
Double Excitation Contribution (+/-): 0.1524 % / 0.8174 %
||T1||/||T2|| : 10.1051
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 | | 0.802571 |
| 2 1 | 2 5 | 126 | | 0.539218 |
| 2 1 | 3 5 | 127 | | -0.215445 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.026105 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.021931 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.025614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.199028
Printed all double excitations greater than 0.019696
*******************************************************************************
--------------------------
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= 0.616718
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3935055113 10.7078296561
2 0.5206173816 14.1667195958
3 0.6134911289 16.6939428170
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.665936621973927
@@ 3 2 -112.538824751700616
@@ 3 3 -112.445951004385776
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7078 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6750 %
Double Excitation Contribution : 6.3250 %
||T1||/||T2|| : 3.8484
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 | | 0.895923 |
| 3 1 | 2 5 | 126 | | 0.312132 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 22 1 4 | 29 187 | 42065 | -0.061952 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.058488 |
| 3 1 1 1 | 29 22 2 4 | 60 187 | 42096 | -0.070383 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.068339 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.077929 |
| 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | 0.055709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.193572
Printed all double excitations greater than 0.050299
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7412 %
Double Excitation Contribution : 5.2588 %
||T1||/||T2|| : 4.2445
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 | | -0.329834 |
| 3 1 | 2 5 | 126 | | 0.892132 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.046152 |
| 3 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.057503 |
| 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.080259 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.058992 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.088099 |
| 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | -0.051366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.194670
Printed all double excitations greater than 0.045864
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.6939 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5822 %
Double Excitation Contribution : 8.4178 %
||T1||/||T2|| : 3.2984
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 | | 0.811088 |
| 3 1 | 2 4 | 95 | | 0.428359 |
| 3 1 | 3 4 | 96 | | -0.194533 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.092358 |
| 3 1 1 1 | 9 31 1 3 | 9 141 | 31649 | 0.064640 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.071245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9471
Printed all single excitations greater than 0.191397
Printed all double excitations greater than 0.058027
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= 0.613491
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.393512 10.708002
2 0.520623 14.166883
3 0.613494 16.694028
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.445947865708945
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7080 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6750 %
Double Excitation Contribution : 6.3250 %
||T1||/||T2|| : 3.8484
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 | | 0.895921 |
| 3 1 | 2 5 | 126 | | 0.312137 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 22 1 4 | 29 187 | 42065 | -0.061952 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.058488 |
| 3 1 1 1 | 29 22 2 4 | 60 187 | 42096 | -0.070382 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.068338 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.077928 |
| 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | 0.055709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.193572
Printed all double excitations greater than 0.050299
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7412 %
Double Excitation Contribution : 5.2588 %
||T1||/||T2|| : 4.2445
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 | | -0.329831 |
| 3 1 | 2 5 | 126 | | 0.892133 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.046152 |
| 3 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.057504 |
| 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.080259 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.058991 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.088099 |
| 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | -0.051366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.194670
Printed all double excitations greater than 0.045864
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.6940 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5847 %
Double Excitation Contribution : 8.4153 %
||T1||/||T2|| : 3.2989
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 | | 0.811103 |
| 3 1 | 2 4 | 95 | | 0.428359 |
| 3 1 | 3 4 | 96 | | -0.194527 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.092335 |
| 3 1 1 1 | 9 31 1 3 | 9 141 | 31649 | 0.064627 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.071223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9471
Printed all single excitations greater than 0.191400
Printed all double excitations greater than 0.058018
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= 0.520623
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.393716 10.713561
2 0.520827 14.172425
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= 0.520827
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.393716 10.713551
2 0.520827 14.172416
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.538615421665583
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7092 %
Double Excitation Contribution : 6.2908 %
||T1||/||T2|| : 3.8595
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 | | 0.896008 |
| 3 1 | 2 5 | 126 | | 0.312352 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 22 1 4 | 29 187 | 42065 | -0.061680 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.058304 |
| 3 1 1 1 | 29 22 2 4 | 60 187 | 42096 | -0.070113 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.067913 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.077665 |
| 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | 0.055660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.193607
Printed all double excitations greater than 0.050163
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7767 %
Double Excitation Contribution : 5.2233 %
||T1||/||T2|| : 4.2597
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 | | -0.329986 |
| 3 1 | 2 5 | 126 | | 0.892236 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.046040 |
| 3 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.057284 |
| 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.079976 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.058519 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.087657 |
| 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | -0.051295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.194707
Printed all double excitations greater than 0.045709
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.393716
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.393976 10.720619
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.393976
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.393975 10.720607
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.665467051965024
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7516 %
Double Excitation Contribution : 6.2484 %
||T1||/||T2|| : 3.8735
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 | | 0.896150 |
| 3 1 | 2 5 | 126 | | 0.312527 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 22 1 4 | 29 187 | 42065 | -0.061356 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.058049 |
| 3 1 1 1 | 29 22 2 4 | 60 187 | 42096 | -0.069776 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.067426 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.077354 |
| 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | 0.055605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.193651
Printed all double excitations greater than 0.049994
*******************************************************************************
--------------------------
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= 0.572638
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3110457333 8.4639849569
2 0.4960502345 13.4982135177
3 0.5711456376 15.5416633853
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.748396399910007
@@ 3 2 -112.563391898781234
@@ 3 3 -112.488296495626983
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0194 %
Double Excitation Contribution (+/-): 0.1536 % / 0.8270 %
||T1||/||T2|| : 10.0487
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 | | 0.802655 |
| 3 1 | 2 5 | 126 | | 0.539031 |
| 3 1 | 3 5 | 127 | | -0.215395 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.026357 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.022224 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.025823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.199017
Printed all double excitations greater than 0.019805
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4369 %
Double Excitation Contribution (+/-): 0.2401 % / 1.3230 %
||T1||/||T2|| : 7.9357
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 | | -0.559148 |
| 3 1 | 2 5 | 126 | | 0.798018 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.027066 |
| 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.041381 |
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.031868 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.034101 |
| 3 1 1 1 | 16 23 5 4 | 140 188 | (-) 42402 | 0.025629 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.025720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.198431
Printed all double excitations greater than 0.025005
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9213 %
Double Excitation Contribution (+/-): 0.4624 % / 1.6162 %
||T1||/||T2|| : 6.8635
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 | | -0.785624 |
| 3 1 | 2 4 | 95 | | -0.530274 |
| 3 1 | 3 4 | 96 | | 0.229457 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | 0.034360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.197910
Printed all double excitations greater than 0.028835
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= 0.571146
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311047 8.464032
2 0.496051 13.498238
3 0.571141 15.541524
Converged root to diff. 0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.488301608197659
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0194 %
Double Excitation Contribution (+/-): 0.1536 % / 0.8270 %
||T1||/||T2|| : 10.0487
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 | | 0.802655 |
| 3 1 | 2 5 | 126 | | 0.539031 |
| 3 1 | 3 5 | 127 | | -0.215395 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.026357 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.022224 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.025823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.199017
Printed all double excitations greater than 0.019805
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4369 %
Double Excitation Contribution (+/-): 0.2401 % / 1.3230 %
||T1||/||T2|| : 7.9357
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 | | -0.559146 |
| 3 1 | 2 5 | 126 | | 0.798020 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.027066 |
| 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.041381 |
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.031868 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.034101 |
| 3 1 1 1 | 16 23 5 4 | 140 188 | (-) 42402 | 0.025629 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.025720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.198431
Printed all double excitations greater than 0.025005
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9213 %
Double Excitation Contribution (+/-): 0.4624 % / 1.6162 %
||T1||/||T2|| : 6.8635
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 | | -0.785624 |
| 3 1 | 2 4 | 95 | | -0.530274 |
| 3 1 | 3 4 | 96 | | 0.229457 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | 0.034360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.197910
Printed all double excitations greater than 0.028835
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= 0.496051
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311183 8.467714
2 0.496203 13.502381
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= 0.496203
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311183 8.467710
2 0.496203 13.502378
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.563238838524697
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0226 %
Double Excitation Contribution (+/-): 0.1533 % / 0.8241 %
||T1||/||T2|| : 10.0655
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 | | 0.802616 |
| 3 1 | 2 5 | 126 | | 0.539104 |
| 3 1 | 3 5 | 127 | | -0.215423 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.026280 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.022129 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.025755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.199020
Printed all double excitations greater than 0.019772
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4445 %
Double Excitation Contribution (+/-): 0.2389 % / 1.3166 %
||T1||/||T2|| : 7.9555
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 | | -0.559176 |
| 3 1 | 2 5 | 126 | | 0.798041 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.026971 |
| 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.041244 |
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.031744 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.034018 |
| 3 1 1 1 | 16 23 5 4 | 140 188 | (-) 42402 | 0.025552 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.025627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.198438
Printed all double excitations greater than 0.024944
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.311183
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311493 8.476158
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.311493
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311493 8.476150
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.747949336017115
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0302 %
Double Excitation Contribution (+/-): 0.1524 % / 0.8174 %
||T1||/||T2|| : 10.1051
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 | | 0.802571 |
| 3 1 | 2 5 | 126 | | 0.539218 |
| 3 1 | 3 5 | 127 | | -0.215445 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.026105 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.021931 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.025614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.199028
Printed all double excitations greater than 0.019696
*******************************************************************************
--------------------------
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= 0.730840
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5734813294 15.6052207908
2 0.5754916198 15.6599235753
3 0.7226807863 19.6651445367
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.485960803878484
@@ 4 2 -112.483950513477097
@@ 4 3 -112.336761346970178
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4683 %
Double Excitation Contribution : 4.5317 %
||T1||/||T2|| : 4.5899
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 | | -0.562204 |
| 2 3 | 2 1 | 113 | | -0.361181 |
| 3 2 | 1 1 | 81 | | 0.562204 |
| 3 2 | 2 1 | 82 | | 0.361181 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 3 | 95 63 | 14107 | -0.008536 |
| 3 2 1 1 | 1 2 3 4 | 63 95 | 21307 | 0.008536 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.015978 |
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | 0.010579 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.015978 |
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | -0.010579 |
| 4 2 2 1 | 4 1 1 3 | 159 63 | 14171 | -0.008651 |
| 4 2 2 1 | 9 1 1 3 | 164 63 | 14176 | 0.011509 |
| 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | -0.021331 |
| 4 2 2 1 | 11 1 1 5 | 166 125 | 28190 | -0.011041 |
| 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | -0.017288 |
| 4 2 2 1 | 11 2 1 5 | 166 126 | 28416 | -0.010884 |
| 4 2 2 1 | 4 3 1 5 | 159 127 | 28635 | 0.009939 |
| 1 2 3 1 | 40 1 1 3 | 211 63 | 14223 | 0.008651 |
| 1 2 3 1 | 41 1 1 3 | 212 63 | 14224 | 0.011509 |
| 1 2 3 1 | 40 1 1 5 | 211 125 | 28235 | 0.021331 |
| 1 2 3 1 | 42 1 1 5 | 213 125 | 28237 | -0.011041 |
| 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | 0.017288 |
| 1 2 3 1 | 42 2 1 5 | 213 126 | 28463 | -0.010884 |
| 1 2 3 1 | 40 3 1 5 | 211 127 | 28687 | -0.009939 |
| 3 1 1 2 | 1 1 3 1 | 63 156 | 35093 | -0.008651 |
| 3 1 1 2 | 1 1 5 1 | 125 156 | 35155 | -0.021331 |
| 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | -0.017288 |
| 3 1 1 2 | 3 1 5 1 | 127 156 | 35157 | 0.009939 |
| 3 1 1 2 | 1 2 3 1 | 63 157 | 35319 | -0.011509 |
| 3 1 1 2 | 1 3 5 1 | 125 158 | 35607 | 0.011041 |
| 3 1 1 2 | 2 3 5 1 | 126 158 | 35608 | 0.010884 |
| 3 1 1 2 | 1 20 3 1 | 63 175 | 39387 | -0.008651 |
| 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | -0.021331 |
| 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | -0.017288 |
| 3 1 1 2 | 3 20 5 1 | 127 175 | 39451 | 0.009939 |
| 3 1 1 2 | 1 25 3 1 | 63 180 | 40517 | 0.011509 |
| 3 1 1 2 | 1 27 5 1 | 125 182 | 41031 | -0.011041 |
| 3 1 1 2 | 2 27 5 1 | 126 182 | 41032 | -0.010884 |
| 4 1 1 1 | 7 45 1 3 | 7 155 | 72951 | 0.014244 |
| 4 1 1 1 | 8 45 1 3 | 8 155 | 72952 | 0.011070 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | 78202 | 0.013707 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | -0.013077 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | -0.009594 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | 0.017977 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.012813 |
| 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | -0.014244 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | 78261 | 0.013631 |
| 4 1 1 1 | 1 27 5 4 | 65 192 | 78263 | 0.011850 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | 78264 | 0.013434 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.037925 |
| 4 1 1 1 | 4 28 1 4 | 4 193 | 78344 | 0.017299 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | -0.026524 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | 78348 | 0.008984 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | 0.024861 |
| 4 1 1 1 | 10 30 2 4 | 26 195 | 78650 | 0.019858 |
| 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | -0.021410 |
| 4 1 1 1 | 14 30 2 4 | 30 195 | 78654 | 0.008660 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | 0.022185 |
| 4 1 1 1 | 9 30 4 4 | 57 195 | 78681 | 0.019858 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | -0.016065 |
| 4 1 1 1 | 7 32 2 4 | 23 197 | 78931 | -0.008555 |
| 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | -0.014244 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | 88708 | -0.013631 |
| 4 1 1 1 | 4 46 1 5 | 4 266 | 88710 | -0.011850 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | 88711 | -0.013434 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.037925 |
| 4 1 1 1 | 6 46 4 5 | 54 266 | 88760 | -0.017299 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | 0.026524 |
| 4 1 1 1 | 10 46 4 5 | 58 266 | 88764 | -0.008984 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | 89041 | -0.013787 |
| 4 1 1 1 | 4 48 4 5 | 52 268 | 89042 | 0.009385 |
| 4 1 1 1 | 6 48 4 5 | 54 268 | 89044 | -0.011070 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | 89045 | -0.009879 |
| 4 1 1 1 | 2 51 2 5 | 18 271 | 89434 | 0.011903 |
| 4 1 1 1 | 5 55 5 5 | 69 275 | 90053 | 0.010358 |
| 4 1 1 1 | 10 55 5 5 | 74 275 | 90058 | 0.010174 |
| 3 1 2 1 | 30 32 1 4 | 110 197 | 79018 | -0.011903 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | 88649 | -0.013707 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | 0.013077 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | 0.009594 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.037925 |
| 3 1 2 1 | 5 46 1 5 | 85 266 | 88791 | -0.014623 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | 0.031531 |
| 3 1 2 1 | 9 46 1 5 | 89 266 | 88795 | -0.012935 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.022185 |
| 3 1 2 1 | 27 48 1 5 | 107 268 | 89097 | -0.019858 |
| 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | 0.016065 |
| 3 1 2 1 | 24 50 1 5 | 104 270 | 89378 | 0.008555 |
| 2 1 3 1 | 7 44 1 3 | 118 154 | 72920 | -0.014244 |
| 2 1 3 1 | 8 44 1 3 | 119 154 | 72921 | -0.011070 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.037925 |
| 2 1 3 1 | 4 27 1 4 | 115 192 | 78313 | 0.014623 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | -0.031531 |
| 2 1 3 1 | 8 27 1 4 | 119 192 | 78317 | 0.012935 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | 78594 | 0.013787 |
| 2 1 3 1 | 2 29 1 4 | 113 194 | 78595 | -0.009385 |
| 2 1 3 1 | 4 29 1 4 | 115 194 | 78597 | -0.011070 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | 78598 | 0.009879 |
| 2 1 3 1 | 19 36 1 4 | 130 201 | 79606 | -0.010358 |
| 2 1 3 1 | 24 36 1 4 | 135 201 | 79611 | -0.010174 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | -0.017977 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | -0.012813 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.024861 |
| 2 1 3 1 | 27 48 1 5 | 138 268 | 89128 | -0.019858 |
| 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | 0.021410 |
| 2 1 3 1 | 31 48 1 5 | 142 268 | 89132 | -0.008660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.195416
Printed all double excitations greater than 0.008515
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0250 %
Double Excitation Contribution : 7.9750 %
||T1||/||T2|| : 3.3969
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 | | 0.557441 |
| 2 3 | 2 1 | 113 | | 0.351190 |
| 3 2 | 1 1 | 81 | | 0.557441 |
| 3 2 | 2 1 | 82 | | 0.351190 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.098192 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.082069 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.082069 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.058127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9459
Printed all single excitations greater than 0.191859
Printed all double excitations greater than 0.056480
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.4733 %
Double Excitation Contribution : 13.5267 %
||T1||/||T2|| : 2.5284
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 | | -0.209230 |
| 2 3 | 2 1 | 113 | | 0.219108 |
| 3 2 | 1 1 | 81 | | -0.209230 |
| 3 2 | 2 1 | 82 | | 0.219108 |
| 4 1 | 1 5 | 65 | | 0.820291 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.160265 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.132149 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.132149 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.124596 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.185982
Printed all double excitations greater than 0.073557
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= 0.722681
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.573492 15.605509
2 0.575510 15.660414
3 0.722712 19.665987
Converged root to diff. -0.000031 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.336730385582072
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4704 %
Double Excitation Contribution : 4.5296 %
||T1||/||T2|| : 4.5910
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 | | -0.562215 |
| 2 3 | 2 1 | 113 | | -0.361182 |
| 3 2 | 1 1 | 81 | | 0.562215 |
| 3 2 | 2 1 | 82 | | 0.361182 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 3 | 95 63 | 14107 | -0.008534 |
| 3 2 1 1 | 1 2 3 4 | 63 95 | 21307 | 0.008534 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.015976 |
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | 0.010575 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.015976 |
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | -0.010575 |
| 4 2 2 1 | 4 1 1 3 | 159 63 | 14171 | -0.008649 |
| 4 2 2 1 | 9 1 1 3 | 164 63 | 14176 | 0.011508 |
| 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | -0.021325 |
| 4 2 2 1 | 11 1 1 5 | 166 125 | 28190 | -0.011040 |
| 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | -0.017286 |
| 4 2 2 1 | 11 2 1 5 | 166 126 | 28416 | -0.010882 |
| 4 2 2 1 | 4 3 1 5 | 159 127 | 28635 | 0.009938 |
| 1 2 3 1 | 40 1 1 3 | 211 63 | 14223 | 0.008649 |
| 1 2 3 1 | 41 1 1 3 | 212 63 | 14224 | 0.011508 |
| 1 2 3 1 | 40 1 1 5 | 211 125 | 28235 | 0.021325 |
| 1 2 3 1 | 42 1 1 5 | 213 125 | 28237 | -0.011040 |
| 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | 0.017286 |
| 1 2 3 1 | 42 2 1 5 | 213 126 | 28463 | -0.010882 |
| 1 2 3 1 | 40 3 1 5 | 211 127 | 28687 | -0.009938 |
| 3 1 1 2 | 1 1 3 1 | 63 156 | 35093 | -0.008649 |
| 3 1 1 2 | 1 1 5 1 | 125 156 | 35155 | -0.021325 |
| 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | -0.017286 |
| 3 1 1 2 | 3 1 5 1 | 127 156 | 35157 | 0.009938 |
| 3 1 1 2 | 1 2 3 1 | 63 157 | 35319 | -0.011508 |
| 3 1 1 2 | 1 3 5 1 | 125 158 | 35607 | 0.011040 |
| 3 1 1 2 | 2 3 5 1 | 126 158 | 35608 | 0.010882 |
| 3 1 1 2 | 1 20 3 1 | 63 175 | 39387 | -0.008649 |
| 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | -0.021325 |
| 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | -0.017286 |
| 3 1 1 2 | 3 20 5 1 | 127 175 | 39451 | 0.009938 |
| 3 1 1 2 | 1 25 3 1 | 63 180 | 40517 | 0.011508 |
| 3 1 1 2 | 1 27 5 1 | 125 182 | 41031 | -0.011040 |
| 3 1 1 2 | 2 27 5 1 | 126 182 | 41032 | -0.010882 |
| 4 1 1 1 | 7 45 1 3 | 7 155 | 72951 | 0.014241 |
| 4 1 1 1 | 8 45 1 3 | 8 155 | 72952 | 0.011068 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | 78202 | 0.013698 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | -0.013069 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | -0.009591 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | 0.017964 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.012807 |
| 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | -0.014241 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | 78261 | 0.013626 |
| 4 1 1 1 | 1 27 5 4 | 65 192 | 78263 | 0.011845 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | 78264 | 0.013430 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.037908 |
| 4 1 1 1 | 4 28 1 4 | 4 193 | 78344 | 0.017296 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | -0.026516 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | 78348 | 0.008982 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | 0.024853 |
| 4 1 1 1 | 10 30 2 4 | 26 195 | 78650 | 0.019853 |
| 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | -0.021406 |
| 4 1 1 1 | 14 30 2 4 | 30 195 | 78654 | 0.008658 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | 0.022178 |
| 4 1 1 1 | 9 30 4 4 | 57 195 | 78681 | 0.019853 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | -0.016061 |
| 4 1 1 1 | 7 32 2 4 | 23 197 | 78931 | -0.008552 |
| 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | -0.014241 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | 88708 | -0.013626 |
| 4 1 1 1 | 4 46 1 5 | 4 266 | 88710 | -0.011845 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | 88711 | -0.013430 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.037908 |
| 4 1 1 1 | 6 46 4 5 | 54 266 | 88760 | -0.017296 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | 0.026516 |
| 4 1 1 1 | 10 46 4 5 | 58 266 | 88764 | -0.008982 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | 89041 | -0.013781 |
| 4 1 1 1 | 4 48 4 5 | 52 268 | 89042 | 0.009382 |
| 4 1 1 1 | 6 48 4 5 | 54 268 | 89044 | -0.011068 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | 89045 | -0.009876 |
| 4 1 1 1 | 2 51 2 5 | 18 271 | 89434 | 0.011901 |
| 4 1 1 1 | 5 55 5 5 | 69 275 | 90053 | 0.010355 |
| 4 1 1 1 | 10 55 5 5 | 74 275 | 90058 | 0.010172 |
| 3 1 2 1 | 30 32 1 4 | 110 197 | 79018 | -0.011901 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | 88649 | -0.013698 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | 0.013069 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | 0.009591 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.037908 |
| 3 1 2 1 | 5 46 1 5 | 85 266 | 88791 | -0.014622 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | 0.031524 |
| 3 1 2 1 | 9 46 1 5 | 89 266 | 88795 | -0.012934 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.022178 |
| 3 1 2 1 | 27 48 1 5 | 107 268 | 89097 | -0.019853 |
| 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | 0.016061 |
| 3 1 2 1 | 24 50 1 5 | 104 270 | 89378 | 0.008552 |
| 2 1 3 1 | 7 44 1 3 | 118 154 | 72920 | -0.014241 |
| 2 1 3 1 | 8 44 1 3 | 119 154 | 72921 | -0.011068 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.037908 |
| 2 1 3 1 | 4 27 1 4 | 115 192 | 78313 | 0.014622 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | -0.031524 |
| 2 1 3 1 | 8 27 1 4 | 119 192 | 78317 | 0.012934 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | 78594 | 0.013781 |
| 2 1 3 1 | 2 29 1 4 | 113 194 | 78595 | -0.009382 |
| 2 1 3 1 | 4 29 1 4 | 115 194 | 78597 | -0.011068 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | 78598 | 0.009876 |
| 2 1 3 1 | 19 36 1 4 | 130 201 | 79606 | -0.010355 |
| 2 1 3 1 | 24 36 1 4 | 135 201 | 79611 | -0.010172 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | -0.017964 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | -0.012807 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.024853 |
| 2 1 3 1 | 27 48 1 5 | 138 268 | 89128 | -0.019853 |
| 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | 0.021406 |
| 2 1 3 1 | 31 48 1 5 | 142 268 | 89132 | -0.008658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.195418
Printed all double excitations greater than 0.008513
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0319 %
Double Excitation Contribution : 7.9681 %
||T1||/||T2|| : 3.3985
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 | | 0.557465 |
| 2 3 | 2 1 | 113 | | 0.351204 |
| 3 2 | 1 1 | 81 | | 0.557465 |
| 3 2 | 2 1 | 82 | | 0.351204 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.098097 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.082006 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.082006 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.058090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9459
Printed all single excitations greater than 0.191867
Printed all double excitations greater than 0.056456
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.4986 %
Double Excitation Contribution : 13.5014 %
||T1||/||T2|| : 2.5311
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 | | -0.209182 |
| 2 3 | 2 1 | 113 | | 0.219263 |
| 3 2 | 1 1 | 81 | | -0.209182 |
| 3 2 | 2 1 | 82 | | 0.219263 |
| 4 1 | 1 5 | 65 | | 0.820386 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.159998 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.131959 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.131959 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.124488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.186009
Printed all double excitations greater than 0.073488
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= 0.575510
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.573657 15.610010
2 0.575811 15.668616
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= 0.575811
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.573657 15.610004
2 0.575811 15.668603
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -112.483631553261361
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5123 %
Double Excitation Contribution : 4.4877 %
||T1||/||T2|| : 4.6134
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 | | -0.562350 |
| 2 3 | 2 1 | 113 | | -0.361288 |
| 3 2 | 1 1 | 81 | | 0.562350 |
| 3 2 | 2 1 | 82 | | 0.361288 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 3 | 95 63 | 14107 | -0.008489 |
| 3 2 1 1 | 1 2 3 4 | 63 95 | 21307 | 0.008489 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.015890 |
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | 0.010478 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.015890 |
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | -0.010478 |
| 4 2 2 1 | 4 1 1 3 | 159 63 | 14171 | -0.008621 |
| 4 2 2 1 | 9 1 1 3 | 164 63 | 14176 | 0.011491 |
| 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | -0.021200 |
| 4 2 2 1 | 11 1 1 5 | 166 125 | 28190 | -0.011015 |
| 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | -0.017202 |
| 4 2 2 1 | 11 2 1 5 | 166 126 | 28416 | -0.010862 |
| 4 2 2 1 | 4 3 1 5 | 159 127 | 28635 | 0.009906 |
| 1 2 3 1 | 40 1 1 3 | 211 63 | 14223 | 0.008621 |
| 1 2 3 1 | 41 1 1 3 | 212 63 | 14224 | 0.011491 |
| 1 2 3 1 | 40 1 1 5 | 211 125 | 28235 | 0.021200 |
| 1 2 3 1 | 42 1 1 5 | 213 125 | 28237 | -0.011015 |
| 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | 0.017202 |
| 1 2 3 1 | 42 2 1 5 | 213 126 | 28463 | -0.010862 |
| 1 2 3 1 | 40 3 1 5 | 211 127 | 28687 | -0.009906 |
| 3 1 1 2 | 1 1 3 1 | 63 156 | 35093 | -0.008621 |
| 3 1 1 2 | 1 1 5 1 | 125 156 | 35155 | -0.021200 |
| 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | -0.017202 |
| 3 1 1 2 | 3 1 5 1 | 127 156 | 35157 | 0.009906 |
| 3 1 1 2 | 1 2 3 1 | 63 157 | 35319 | -0.011491 |
| 3 1 1 2 | 1 3 5 1 | 125 158 | 35607 | 0.011015 |
| 3 1 1 2 | 2 3 5 1 | 126 158 | 35608 | 0.010862 |
| 3 1 1 2 | 1 20 3 1 | 63 175 | 39387 | -0.008621 |
| 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | -0.021200 |
| 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | -0.017202 |
| 3 1 1 2 | 3 20 5 1 | 127 175 | 39451 | 0.009906 |
| 3 1 1 2 | 1 25 3 1 | 63 180 | 40517 | 0.011491 |
| 3 1 1 2 | 1 27 5 1 | 125 182 | 41031 | -0.011015 |
| 3 1 1 2 | 2 27 5 1 | 126 182 | 41032 | -0.010862 |
| 4 1 1 1 | 7 45 1 3 | 7 155 | 72951 | 0.014154 |
| 4 1 1 1 | 8 45 1 3 | 8 155 | 72952 | 0.011006 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | 78202 | 0.013532 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | -0.012941 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | -0.009560 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | 0.017710 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.012675 |
| 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | -0.014154 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | 78261 | 0.013543 |
| 4 1 1 1 | 1 27 5 4 | 65 192 | 78263 | 0.011765 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | 78264 | 0.013386 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.037547 |
| 4 1 1 1 | 4 28 1 4 | 4 193 | 78344 | 0.017190 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | -0.026368 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | 78348 | 0.008970 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | 0.024661 |
| 4 1 1 1 | 10 30 2 4 | 26 195 | 78650 | 0.019730 |
| 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | -0.021326 |
| 4 1 1 1 | 14 30 2 4 | 30 195 | 78654 | 0.008643 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | 0.021997 |
| 4 1 1 1 | 9 30 4 4 | 57 195 | 78681 | 0.019730 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | -0.015994 |
| 4 1 1 1 | 7 32 2 4 | 23 197 | 78931 | -0.008497 |
| 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | -0.014154 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | 88708 | -0.013543 |
| 4 1 1 1 | 4 46 1 5 | 4 266 | 88710 | -0.011765 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | 88711 | -0.013386 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.037547 |
| 4 1 1 1 | 6 46 4 5 | 54 266 | 88760 | -0.017190 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | 0.026368 |
| 4 1 1 1 | 10 46 4 5 | 58 266 | 88764 | -0.008970 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | 89041 | -0.013677 |
| 4 1 1 1 | 4 48 4 5 | 52 268 | 89042 | 0.009344 |
| 4 1 1 1 | 6 48 4 5 | 54 268 | 89044 | -0.011006 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | 89045 | -0.009825 |
| 4 1 1 1 | 2 51 2 5 | 18 271 | 89434 | 0.011845 |
| 4 1 1 1 | 5 55 5 5 | 69 275 | 90053 | 0.010314 |
| 4 1 1 1 | 10 55 5 5 | 74 275 | 90058 | 0.010151 |
| 3 1 2 1 | 30 32 1 4 | 110 197 | 79018 | -0.011845 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | 88649 | -0.013532 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | 0.012941 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | 0.009560 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.037547 |
| 3 1 2 1 | 5 46 1 5 | 85 266 | 88791 | -0.014527 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | 0.031372 |
| 3 1 2 1 | 9 46 1 5 | 89 266 | 88795 | -0.012916 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.021997 |
| 3 1 2 1 | 27 48 1 5 | 107 268 | 89097 | -0.019730 |
| 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | 0.015994 |
| 3 1 2 1 | 24 50 1 5 | 104 270 | 89378 | 0.008497 |
| 2 1 3 1 | 7 44 1 3 | 118 154 | 72920 | -0.014154 |
| 2 1 3 1 | 8 44 1 3 | 119 154 | 72921 | -0.011006 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.037547 |
| 2 1 3 1 | 4 27 1 4 | 115 192 | 78313 | 0.014527 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | -0.031372 |
| 2 1 3 1 | 8 27 1 4 | 119 192 | 78317 | 0.012916 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | 78594 | 0.013677 |
| 2 1 3 1 | 2 29 1 4 | 113 194 | 78595 | -0.009344 |
| 2 1 3 1 | 4 29 1 4 | 115 194 | 78597 | -0.011006 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | 78598 | 0.009825 |
| 2 1 3 1 | 19 36 1 4 | 130 201 | 79606 | -0.010314 |
| 2 1 3 1 | 24 36 1 4 | 135 201 | 79611 | -0.010151 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | -0.017710 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | -0.012675 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.024661 |
| 2 1 3 1 | 27 48 1 5 | 138 268 | 89128 | -0.019730 |
| 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | 0.021326 |
| 2 1 3 1 | 31 48 1 5 | 142 268 | 89132 | -0.008643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.195461
Printed all double excitations greater than 0.008474
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1551 %
Double Excitation Contribution : 7.8449 %
||T1||/||T2|| : 3.4274
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 | | 0.557812 |
| 2 3 | 2 1 | 113 | | 0.351560 |
| 3 2 | 1 1 | 81 | | 0.557812 |
| 3 2 | 2 1 | 82 | | 0.351560 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.096390 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.080938 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.080938 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.057522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9461
Printed all single excitations greater than 0.191995
Printed all double excitations greater than 0.056017
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.573657
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.573659 15.610045
Converged root to diff. -0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.485783501546933
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5123 %
Double Excitation Contribution : 4.4877 %
||T1||/||T2|| : 4.6134
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 | | -0.562350 |
| 2 3 | 2 1 | 113 | | -0.361288 |
| 3 2 | 1 1 | 81 | | 0.562350 |
| 3 2 | 2 1 | 82 | | 0.361288 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 3 | 95 63 | 14107 | -0.008489 |
| 3 2 1 1 | 1 2 3 4 | 63 95 | 21307 | 0.008489 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.015890 |
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | 0.010478 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.015890 |
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | -0.010478 |
| 4 2 2 1 | 4 1 1 3 | 159 63 | 14171 | -0.008621 |
| 4 2 2 1 | 9 1 1 3 | 164 63 | 14176 | 0.011491 |
| 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | -0.021200 |
| 4 2 2 1 | 11 1 1 5 | 166 125 | 28190 | -0.011015 |
| 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | -0.017202 |
| 4 2 2 1 | 11 2 1 5 | 166 126 | 28416 | -0.010862 |
| 4 2 2 1 | 4 3 1 5 | 159 127 | 28635 | 0.009906 |
| 1 2 3 1 | 40 1 1 3 | 211 63 | 14223 | 0.008621 |
| 1 2 3 1 | 41 1 1 3 | 212 63 | 14224 | 0.011491 |
| 1 2 3 1 | 40 1 1 5 | 211 125 | 28235 | 0.021200 |
| 1 2 3 1 | 42 1 1 5 | 213 125 | 28237 | -0.011015 |
| 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | 0.017202 |
| 1 2 3 1 | 42 2 1 5 | 213 126 | 28463 | -0.010862 |
| 1 2 3 1 | 40 3 1 5 | 211 127 | 28687 | -0.009906 |
| 3 1 1 2 | 1 1 3 1 | 63 156 | 35093 | -0.008621 |
| 3 1 1 2 | 1 1 5 1 | 125 156 | 35155 | -0.021200 |
| 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | -0.017202 |
| 3 1 1 2 | 3 1 5 1 | 127 156 | 35157 | 0.009906 |
| 3 1 1 2 | 1 2 3 1 | 63 157 | 35319 | -0.011491 |
| 3 1 1 2 | 1 3 5 1 | 125 158 | 35607 | 0.011015 |
| 3 1 1 2 | 2 3 5 1 | 126 158 | 35608 | 0.010862 |
| 3 1 1 2 | 1 20 3 1 | 63 175 | 39387 | -0.008621 |
| 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | -0.021200 |
| 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | -0.017202 |
| 3 1 1 2 | 3 20 5 1 | 127 175 | 39451 | 0.009906 |
| 3 1 1 2 | 1 25 3 1 | 63 180 | 40517 | 0.011491 |
| 3 1 1 2 | 1 27 5 1 | 125 182 | 41031 | -0.011015 |
| 3 1 1 2 | 2 27 5 1 | 126 182 | 41032 | -0.010862 |
| 4 1 1 1 | 7 45 1 3 | 7 155 | 72951 | 0.014154 |
| 4 1 1 1 | 8 45 1 3 | 8 155 | 72952 | 0.011006 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | 78202 | 0.013532 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | -0.012941 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | -0.009560 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | 0.017710 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.012675 |
| 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | -0.014154 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | 78261 | 0.013543 |
| 4 1 1 1 | 1 27 5 4 | 65 192 | 78263 | 0.011765 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | 78264 | 0.013386 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.037547 |
| 4 1 1 1 | 4 28 1 4 | 4 193 | 78344 | 0.017190 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | -0.026368 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | 78348 | 0.008970 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | 0.024661 |
| 4 1 1 1 | 10 30 2 4 | 26 195 | 78650 | 0.019730 |
| 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | -0.021326 |
| 4 1 1 1 | 14 30 2 4 | 30 195 | 78654 | 0.008643 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | 0.021997 |
| 4 1 1 1 | 9 30 4 4 | 57 195 | 78681 | 0.019730 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | -0.015994 |
| 4 1 1 1 | 7 32 2 4 | 23 197 | 78931 | -0.008497 |
| 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | -0.014154 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | 88708 | -0.013543 |
| 4 1 1 1 | 4 46 1 5 | 4 266 | 88710 | -0.011765 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | 88711 | -0.013386 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.037547 |
| 4 1 1 1 | 6 46 4 5 | 54 266 | 88760 | -0.017190 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | 0.026368 |
| 4 1 1 1 | 10 46 4 5 | 58 266 | 88764 | -0.008970 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | 89041 | -0.013677 |
| 4 1 1 1 | 4 48 4 5 | 52 268 | 89042 | 0.009344 |
| 4 1 1 1 | 6 48 4 5 | 54 268 | 89044 | -0.011006 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | 89045 | -0.009825 |
| 4 1 1 1 | 2 51 2 5 | 18 271 | 89434 | 0.011845 |
| 4 1 1 1 | 5 55 5 5 | 69 275 | 90053 | 0.010314 |
| 4 1 1 1 | 10 55 5 5 | 74 275 | 90058 | 0.010151 |
| 3 1 2 1 | 30 32 1 4 | 110 197 | 79018 | -0.011845 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | 88649 | -0.013532 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | 0.012941 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | 0.009560 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.037547 |
| 3 1 2 1 | 5 46 1 5 | 85 266 | 88791 | -0.014527 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | 0.031372 |
| 3 1 2 1 | 9 46 1 5 | 89 266 | 88795 | -0.012916 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.021997 |
| 3 1 2 1 | 27 48 1 5 | 107 268 | 89097 | -0.019730 |
| 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | 0.015994 |
| 3 1 2 1 | 24 50 1 5 | 104 270 | 89378 | 0.008497 |
| 2 1 3 1 | 7 44 1 3 | 118 154 | 72920 | -0.014154 |
| 2 1 3 1 | 8 44 1 3 | 119 154 | 72921 | -0.011006 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.037547 |
| 2 1 3 1 | 4 27 1 4 | 115 192 | 78313 | 0.014527 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | -0.031372 |
| 2 1 3 1 | 8 27 1 4 | 119 192 | 78317 | 0.012916 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | 78594 | 0.013677 |
| 2 1 3 1 | 2 29 1 4 | 113 194 | 78595 | -0.009344 |
| 2 1 3 1 | 4 29 1 4 | 115 194 | 78597 | -0.011006 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | 78598 | 0.009825 |
| 2 1 3 1 | 19 36 1 4 | 130 201 | 79606 | -0.010314 |
| 2 1 3 1 | 24 36 1 4 | 135 201 | 79611 | -0.010151 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | -0.017710 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | -0.012675 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.024661 |
| 2 1 3 1 | 27 48 1 5 | 138 268 | 89128 | -0.019730 |
| 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | 0.021326 |
| 2 1 3 1 | 31 48 1 5 | 142 268 | 89132 | -0.008643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.195461
Printed all double excitations greater than 0.008474
*******************************************************************************
--------------------------
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= 0.723876
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5455012135 14.8438431081
2 0.5656850453 15.3930731091
3 0.7199918918 19.5919759967
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.513940919731198
@@ 4 2 -112.493757087968504
@@ 4 3 -112.339450241420238
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8351 %
Double Excitation Contribution (+/-): 0.2129 % / 0.9520 %
||T1||/||T2|| : 9.2111
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 | | 0.553988 |
| 2 3 | 2 1 | 113 | | 0.376548 |
| 3 2 | 1 1 | 81 | | 0.553988 |
| 3 2 | 2 1 | 82 | | 0.376548 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.006438 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.006438 |
| 4 2 2 1 | 9 1 1 3 | 164 63 | (-) 14176 | -0.004515 |
| 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | -0.005921 |
| 4 2 2 1 | 5 1 1 5 | 160 125 | (-) 28184 | -0.004760 |
| 4 2 2 1 | 2 2 1 5 | 157 126 | (-) 28407 | -0.005896 |
| 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | -0.005254 |
| 1 2 3 1 | 41 1 1 3 | 212 63 | (-) 14224 | -0.005670 |
| 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | -0.009579 |
| 1 2 3 1 | 42 1 1 5 | 213 125 | (-) 28237 | 0.005428 |
| 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | -0.007722 |
| 1 2 3 1 | 42 2 1 5 | 213 126 | (-) 28463 | 0.005352 |
| 1 2 3 1 | 40 3 1 5 | 211 127 | (-) 28687 | 0.004468 |
| 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.009579 |
| 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | 0.007722 |
| 3 1 1 2 | 3 1 5 1 | 127 156 | (-) 35157 | -0.004468 |
| 3 1 1 2 | 1 2 3 1 | 63 157 | (-) 35319 | 0.005670 |
| 3 1 1 2 | 1 3 5 1 | 125 158 | (-) 35607 | -0.005428 |
| 3 1 1 2 | 2 3 5 1 | 126 158 | (-) 35608 | -0.005352 |
| 3 1 1 2 | 2 18 5 1 | 126 173 | (-) 38998 | 0.005896 |
| 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | -0.005921 |
| 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | -0.005254 |
| 3 1 1 2 | 1 21 5 1 | 125 176 | (-) 39675 | 0.004760 |
| 3 1 1 2 | 1 25 3 1 | 63 180 | (-) 40517 | -0.004515 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | 0.006050 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | -0.006525 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | 0.006176 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | 0.004575 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | 0.006197 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | -0.007834 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.006330 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.006106 |
| 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | 0.006979 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | 0.007089 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | -0.006700 |
| 4 1 1 1 | 1 27 5 4 | 65 192 | (-) 78263 | -0.005297 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | 0.004971 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | -0.006394 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.013269 |
| 4 1 1 1 | 4 28 1 4 | 4 193 | (-) 78344 | -0.005230 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | -0.008378 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | 0.011304 |
| 4 1 1 1 | 6 28 1 4 | 6 193 | (+) 78346 | -0.005059 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | -0.011825 |
| 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | -0.007796 |
| 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | 0.010194 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | -0.009341 |
| 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | -0.009414 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | 0.008164 |
| 4 1 1 1 | 7 32 2 4 | 23 197 | (-) 78931 | 0.004569 |
| 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | -0.006979 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | 0.007089 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | -0.006700 |
| 4 1 1 1 | 4 46 1 5 | 4 266 | (-) 88710 | -0.005297 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | 0.004971 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | -0.006394 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.013269 |
| 4 1 1 1 | 6 46 4 5 | 54 266 | (-) 88760 | -0.005230 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | 0.011304 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | 0.004967 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | -0.007344 |
| 4 1 1 1 | 4 48 4 5 | 52 268 | (-) 89042 | 0.005172 |
| 4 1 1 1 | 6 48 4 5 | 54 268 | (-) 89044 | -0.005480 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | 0.005234 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | (-) 89045 | -0.005200 |
| 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | 0.008378 |
| 4 1 1 1 | 6 53 5 5 | 70 273 | (+) 89770 | 0.005059 |
| 4 1 1 1 | 5 55 5 5 | 69 275 | (-) 90053 | 0.005457 |
| 4 1 1 1 | 10 55 5 5 | 74 275 | (-) 90058 | 0.005259 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | 0.006050 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | -0.006525 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | 0.006176 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | 0.004575 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.018176 |
| 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | -0.006587 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | 0.015915 |
| 3 1 2 1 | 7 46 1 5 | 87 266 | (-) 88793 | 0.004439 |
| 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | -0.006133 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | -0.009341 |
| 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | -0.009414 |
| 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | 0.008164 |
| 3 1 2 1 | 24 50 1 5 | 104 270 | (-) 89378 | 0.004569 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.018176 |
| 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | -0.006587 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | 0.015915 |
| 2 1 3 1 | 6 27 1 4 | 117 192 | (-) 78315 | 0.004439 |
| 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | -0.006133 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | 0.004967 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | -0.007344 |
| 2 1 3 1 | 2 29 1 4 | 113 194 | (-) 78595 | 0.005172 |
| 2 1 3 1 | 4 29 1 4 | 115 194 | (-) 78597 | 0.005480 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | 0.005234 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | (-) 78598 | -0.005200 |
| 2 1 3 1 | 19 36 1 4 | 130 201 | (-) 79606 | 0.005457 |
| 2 1 3 1 | 24 36 1 4 | 135 201 | (-) 79611 | 0.005259 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | 0.006197 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | -0.007834 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.006330 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.006106 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | -0.011825 |
| 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | -0.007796 |
| 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | 0.010194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9504
Printed all single excitations greater than 0.198832
Printed all double excitations greater than 0.004317
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6938 %
Double Excitation Contribution (+/-): 0.2511 % / 2.0551 %
||T1||/||T2|| : 6.5086
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 | | 0.567526 |
| 2 3 | 2 1 | 113 | | 0.365932 |
| 3 2 | 1 1 | 81 | | -0.567526 |
| 3 2 | 2 1 | 82 | | -0.365932 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.051058 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.042774 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.042774 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | -0.031308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.197680
Printed all double excitations greater than 0.030372
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4982 %
Double Excitation Contribution (+/-): 0.2023 % / 1.2995 %
||T1||/||T2|| : 8.0986
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.969473 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | -0.024574 |
| 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.024574 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.032020 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.038569 |
| 4 1 1 1 | 5 44 5 3 | 69 154 | (-) 72871 | -0.027658 |
| 4 1 1 1 | 8 45 1 3 | 8 155 | (-) 72952 | 0.030642 |
| 2 1 3 1 | 8 44 1 3 | 119 154 | (-) 72921 | 0.030642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.198493
Printed all double excitations greater than 0.024510
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= 0.719992
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.545499 14.843775
2 0.565685 15.393060
3 0.719994 19.592045
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.339447720624207
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8351 %
Double Excitation Contribution (+/-): 0.2129 % / 0.9520 %
||T1||/||T2|| : 9.2111
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 | | 0.553988 |
| 2 3 | 2 1 | 113 | | 0.376548 |
| 3 2 | 1 1 | 81 | | 0.553988 |
| 3 2 | 2 1 | 82 | | 0.376548 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.006438 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.006438 |
| 4 2 2 1 | 9 1 1 3 | 164 63 | (-) 14176 | -0.004515 |
| 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | -0.005921 |
| 4 2 2 1 | 5 1 1 5 | 160 125 | (-) 28184 | -0.004760 |
| 4 2 2 1 | 2 2 1 5 | 157 126 | (-) 28407 | -0.005896 |
| 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | -0.005254 |
| 1 2 3 1 | 41 1 1 3 | 212 63 | (-) 14224 | -0.005670 |
| 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | -0.009579 |
| 1 2 3 1 | 42 1 1 5 | 213 125 | (-) 28237 | 0.005428 |
| 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | -0.007722 |
| 1 2 3 1 | 42 2 1 5 | 213 126 | (-) 28463 | 0.005352 |
| 1 2 3 1 | 40 3 1 5 | 211 127 | (-) 28687 | 0.004468 |
| 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.009579 |
| 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | 0.007722 |
| 3 1 1 2 | 3 1 5 1 | 127 156 | (-) 35157 | -0.004468 |
| 3 1 1 2 | 1 2 3 1 | 63 157 | (-) 35319 | 0.005670 |
| 3 1 1 2 | 1 3 5 1 | 125 158 | (-) 35607 | -0.005428 |
| 3 1 1 2 | 2 3 5 1 | 126 158 | (-) 35608 | -0.005352 |
| 3 1 1 2 | 2 18 5 1 | 126 173 | (-) 38998 | 0.005896 |
| 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | -0.005921 |
| 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | -0.005254 |
| 3 1 1 2 | 1 21 5 1 | 125 176 | (-) 39675 | 0.004760 |
| 3 1 1 2 | 1 25 3 1 | 63 180 | (-) 40517 | -0.004515 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | 0.006050 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | -0.006525 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | 0.006176 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | 0.004575 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | 0.006197 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | -0.007834 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.006330 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.006106 |
| 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | 0.006979 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | 0.007089 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | -0.006700 |
| 4 1 1 1 | 1 27 5 4 | 65 192 | (-) 78263 | -0.005297 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | 0.004971 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | -0.006394 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.013269 |
| 4 1 1 1 | 4 28 1 4 | 4 193 | (-) 78344 | -0.005230 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | -0.008378 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | 0.011304 |
| 4 1 1 1 | 6 28 1 4 | 6 193 | (+) 78346 | -0.005059 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | -0.011825 |
| 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | -0.007796 |
| 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | 0.010194 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | -0.009341 |
| 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | -0.009414 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | 0.008164 |
| 4 1 1 1 | 7 32 2 4 | 23 197 | (-) 78931 | 0.004569 |
| 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | -0.006979 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | 0.007089 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | -0.006700 |
| 4 1 1 1 | 4 46 1 5 | 4 266 | (-) 88710 | -0.005297 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | 0.004971 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | -0.006394 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.013269 |
| 4 1 1 1 | 6 46 4 5 | 54 266 | (-) 88760 | -0.005230 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | 0.011304 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | 0.004967 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | -0.007344 |
| 4 1 1 1 | 4 48 4 5 | 52 268 | (-) 89042 | 0.005172 |
| 4 1 1 1 | 6 48 4 5 | 54 268 | (-) 89044 | -0.005480 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | 0.005234 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | (-) 89045 | -0.005200 |
| 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | 0.008378 |
| 4 1 1 1 | 6 53 5 5 | 70 273 | (+) 89770 | 0.005059 |
| 4 1 1 1 | 5 55 5 5 | 69 275 | (-) 90053 | 0.005457 |
| 4 1 1 1 | 10 55 5 5 | 74 275 | (-) 90058 | 0.005259 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | 0.006050 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | -0.006525 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | 0.006176 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | 0.004575 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.018176 |
| 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | -0.006587 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | 0.015915 |
| 3 1 2 1 | 7 46 1 5 | 87 266 | (-) 88793 | 0.004439 |
| 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | -0.006133 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | -0.009341 |
| 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | -0.009414 |
| 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | 0.008164 |
| 3 1 2 1 | 24 50 1 5 | 104 270 | (-) 89378 | 0.004569 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.018176 |
| 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | -0.006587 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | 0.015915 |
| 2 1 3 1 | 6 27 1 4 | 117 192 | (-) 78315 | 0.004439 |
| 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | -0.006133 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | 0.004967 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | -0.007344 |
| 2 1 3 1 | 2 29 1 4 | 113 194 | (-) 78595 | 0.005172 |
| 2 1 3 1 | 4 29 1 4 | 115 194 | (-) 78597 | 0.005480 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | 0.005234 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | (-) 78598 | -0.005200 |
| 2 1 3 1 | 19 36 1 4 | 130 201 | (-) 79606 | 0.005457 |
| 2 1 3 1 | 24 36 1 4 | 135 201 | (-) 79611 | 0.005259 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | 0.006197 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | -0.007834 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.006330 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.006106 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | -0.011825 |
| 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | -0.007796 |
| 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | 0.010194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9504
Printed all single excitations greater than 0.198832
Printed all double excitations greater than 0.004317
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6938 %
Double Excitation Contribution (+/-): 0.2511 % / 2.0551 %
||T1||/||T2|| : 6.5086
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 | | 0.567526 |
| 2 3 | 2 1 | 113 | | 0.365932 |
| 3 2 | 1 1 | 81 | | -0.567526 |
| 3 2 | 2 1 | 82 | | -0.365932 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.051058 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.042774 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.042774 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | -0.031308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.197680
Printed all double excitations greater than 0.030372
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4982 %
Double Excitation Contribution (+/-): 0.2023 % / 1.2995 %
||T1||/||T2|| : 8.0986
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.969473 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | -0.024574 |
| 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.024574 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.032020 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.038569 |
| 4 1 1 1 | 5 44 5 3 | 69 154 | (-) 72871 | -0.027658 |
| 4 1 1 1 | 8 45 1 3 | 8 155 | (-) 72952 | 0.030642 |
| 2 1 3 1 | 8 44 1 3 | 119 154 | (-) 72921 | 0.030642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.198493
Printed all double excitations greater than 0.024510
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= 0.565685
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.545609 14.846763
2 0.566018 15.402127
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= 0.566018
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.545609 14.846768
2 0.566018 15.402128
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -112.493424330371923
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8468 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8464 %
Double Excitation Contribution (+/-): 0.2109 % / 0.9427 %
||T1||/||T2|| : 9.2568
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 | | 0.553996 |
| 2 3 | 2 1 | 113 | | 0.376641 |
| 3 2 | 1 1 | 81 | | 0.553996 |
| 3 2 | 2 1 | 82 | | 0.376641 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.006402 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.006402 |
| 4 2 2 1 | 9 1 1 3 | 164 63 | (-) 14176 | -0.004507 |
| 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | -0.005895 |
| 4 2 2 1 | 5 1 1 5 | 160 125 | (-) 28184 | -0.004733 |
| 4 2 2 1 | 2 2 1 5 | 157 126 | (-) 28407 | -0.005857 |
| 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | -0.005232 |
| 1 2 3 1 | 41 1 1 3 | 212 63 | (-) 14224 | -0.005659 |
| 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | -0.009519 |
| 1 2 3 1 | 42 1 1 5 | 213 125 | (-) 28237 | 0.005414 |
| 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | -0.007682 |
| 1 2 3 1 | 42 2 1 5 | 213 126 | (-) 28463 | 0.005342 |
| 1 2 3 1 | 40 3 1 5 | 211 127 | (-) 28687 | 0.004451 |
| 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.009519 |
| 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | 0.007682 |
| 3 1 1 2 | 3 1 5 1 | 127 156 | (-) 35157 | -0.004451 |
| 3 1 1 2 | 1 2 3 1 | 63 157 | (-) 35319 | 0.005659 |
| 3 1 1 2 | 1 3 5 1 | 125 158 | (-) 35607 | -0.005414 |
| 3 1 1 2 | 2 3 5 1 | 126 158 | (-) 35608 | -0.005342 |
| 3 1 1 2 | 2 18 5 1 | 126 173 | (-) 38998 | 0.005857 |
| 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | -0.005895 |
| 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | -0.005232 |
| 3 1 1 2 | 1 21 5 1 | 125 176 | (-) 39675 | 0.004733 |
| 3 1 1 2 | 1 25 3 1 | 63 180 | (-) 40517 | -0.004507 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | 0.005958 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | -0.006450 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | 0.006114 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | 0.004559 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | 0.006095 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | -0.007714 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.006269 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.006042 |
| 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | 0.006931 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | 0.007052 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | -0.006658 |
| 4 1 1 1 | 1 27 5 4 | 65 192 | (-) 78263 | -0.005257 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | 0.004952 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | -0.006370 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.013110 |
| 4 1 1 1 | 4 28 1 4 | 4 193 | (-) 78344 | -0.005188 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | -0.008323 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | 0.011237 |
| 4 1 1 1 | 6 28 1 4 | 6 193 | (+) 78346 | -0.005033 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | -0.011725 |
| 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | -0.007738 |
| 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | 0.010151 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | -0.009253 |
| 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | -0.009342 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | 0.008127 |
| 4 1 1 1 | 7 32 2 4 | 23 197 | (-) 78931 | 0.004540 |
| 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | -0.006931 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | 0.007052 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | -0.006658 |
| 4 1 1 1 | 4 46 1 5 | 4 266 | (-) 88710 | -0.005257 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | 0.004952 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | -0.006370 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.013110 |
| 4 1 1 1 | 6 46 4 5 | 54 266 | (-) 88760 | -0.005188 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | 0.011237 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | 0.004935 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | -0.007289 |
| 4 1 1 1 | 4 48 4 5 | 52 268 | (-) 89042 | 0.005152 |
| 4 1 1 1 | 6 48 4 5 | 54 268 | (-) 89044 | -0.005447 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | 0.005214 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | (-) 89045 | -0.005174 |
| 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | 0.008323 |
| 4 1 1 1 | 6 53 5 5 | 70 273 | (+) 89770 | 0.005033 |
| 4 1 1 1 | 5 55 5 5 | 69 275 | (-) 90053 | 0.005437 |
| 4 1 1 1 | 10 55 5 5 | 74 275 | (-) 90058 | 0.005248 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | 0.005958 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | -0.006450 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | 0.006114 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | 0.004559 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.017991 |
| 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | -0.006540 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | 0.015832 |
| 3 1 2 1 | 7 46 1 5 | 87 266 | (-) 88793 | 0.004429 |
| 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | -0.006122 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | -0.009253 |
| 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | -0.009342 |
| 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | 0.008127 |
| 3 1 2 1 | 24 50 1 5 | 104 270 | (-) 89378 | 0.004540 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.017991 |
| 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | -0.006540 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | 0.015832 |
| 2 1 3 1 | 6 27 1 4 | 117 192 | (-) 78315 | 0.004429 |
| 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | -0.006122 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | 0.004935 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | -0.007289 |
| 2 1 3 1 | 2 29 1 4 | 113 194 | (-) 78595 | 0.005152 |
| 2 1 3 1 | 4 29 1 4 | 115 194 | (-) 78597 | 0.005447 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | 0.005214 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | (-) 78598 | -0.005174 |
| 2 1 3 1 | 19 36 1 4 | 130 201 | (-) 79606 | 0.005437 |
| 2 1 3 1 | 24 36 1 4 | 135 201 | (-) 79611 | 0.005248 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | 0.006095 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | -0.007714 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.006269 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.006042 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | -0.011725 |
| 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | -0.007738 |
| 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | 0.010151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9504
Printed all single excitations greater than 0.198843
Printed all double excitations greater than 0.004296
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7351 %
Double Excitation Contribution (+/-): 0.2484 % / 2.0165 %
||T1||/||T2|| : 6.5690
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 | | 0.567597 |
| 2 3 | 2 1 | 113 | | 0.366140 |
| 3 2 | 1 1 | 81 | | -0.567597 |
| 3 2 | 2 1 | 82 | | -0.366140 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.050051 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.042143 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.042143 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | -0.030948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.197722
Printed all double excitations greater than 0.030099
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.545609
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.545622 14.847140
Converged root to diff. -0.000014 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.513819763322005
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8475 %
Double Excitation Contribution (+/-): 0.2107 % / 0.9418 %
||T1||/||T2|| : 9.2613
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 | | 0.553998 |
| 2 3 | 2 1 | 113 | | 0.376653 |
| 3 2 | 1 1 | 81 | | 0.553998 |
| 3 2 | 2 1 | 82 | | 0.376653 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.006397 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.006397 |
| 4 2 2 1 | 9 1 1 3 | 164 63 | (-) 14176 | -0.004506 |
| 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | -0.005892 |
| 4 2 2 1 | 5 1 1 5 | 160 125 | (-) 28184 | -0.004731 |
| 4 2 2 1 | 2 2 1 5 | 157 126 | (-) 28407 | -0.005854 |
| 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | -0.005231 |
| 1 2 3 1 | 41 1 1 3 | 212 63 | (-) 14224 | -0.005657 |
| 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | -0.009513 |
| 1 2 3 1 | 42 1 1 5 | 213 125 | (-) 28237 | 0.005414 |
| 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | -0.007680 |
| 1 2 3 1 | 42 2 1 5 | 213 126 | (-) 28463 | 0.005341 |
| 1 2 3 1 | 40 3 1 5 | 211 127 | (-) 28687 | 0.004450 |
| 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.009513 |
| 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | 0.007680 |
| 3 1 1 2 | 3 1 5 1 | 127 156 | (-) 35157 | -0.004450 |
| 3 1 1 2 | 1 2 3 1 | 63 157 | (-) 35319 | 0.005657 |
| 3 1 1 2 | 1 3 5 1 | 125 158 | (-) 35607 | -0.005414 |
| 3 1 1 2 | 2 3 5 1 | 126 158 | (-) 35608 | -0.005341 |
| 3 1 1 2 | 2 18 5 1 | 126 173 | (-) 38998 | 0.005854 |
| 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | -0.005892 |
| 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | -0.005231 |
| 3 1 1 2 | 1 21 5 1 | 125 176 | (-) 39675 | 0.004731 |
| 3 1 1 2 | 1 25 3 1 | 63 180 | (-) 40517 | -0.004506 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | 0.005950 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | -0.006441 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | 0.006106 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | 0.004556 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | 0.006088 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | -0.007704 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.006264 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.006037 |
| 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | 0.006928 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | 0.007049 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | -0.006655 |
| 4 1 1 1 | 1 27 5 4 | 65 192 | (-) 78263 | -0.005253 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | 0.004950 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | -0.006367 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.013094 |
| 4 1 1 1 | 4 28 1 4 | 4 193 | (-) 78344 | -0.005187 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | -0.008313 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | 0.011229 |
| 4 1 1 1 | 6 28 1 4 | 6 193 | (+) 78346 | -0.005028 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | -0.011720 |
| 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | -0.007734 |
| 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | 0.010148 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | -0.009249 |
| 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | -0.009337 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | 0.008125 |
| 4 1 1 1 | 7 32 2 4 | 23 197 | (-) 78931 | 0.004537 |
| 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | -0.006928 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | 0.007049 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | -0.006655 |
| 4 1 1 1 | 4 46 1 5 | 4 266 | (-) 88710 | -0.005253 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | 0.004950 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | -0.006367 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.013094 |
| 4 1 1 1 | 6 46 4 5 | 54 266 | (-) 88760 | -0.005187 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | 0.011229 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | 0.004932 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | -0.007285 |
| 4 1 1 1 | 4 48 4 5 | 52 268 | (-) 89042 | 0.005150 |
| 4 1 1 1 | 6 48 4 5 | 54 268 | (-) 89044 | -0.005446 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | 0.005212 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | (-) 89045 | -0.005172 |
| 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | 0.008313 |
| 4 1 1 1 | 6 53 5 5 | 70 273 | (+) 89770 | 0.005028 |
| 4 1 1 1 | 5 55 5 5 | 69 275 | (-) 90053 | 0.005437 |
| 4 1 1 1 | 10 55 5 5 | 74 275 | (-) 90058 | 0.005247 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | 0.005950 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | -0.006441 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | 0.006106 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | 0.004556 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.017974 |
| 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | -0.006539 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | 0.015824 |
| 3 1 2 1 | 7 46 1 5 | 87 266 | (-) 88793 | 0.004429 |
| 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | -0.006120 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | -0.009249 |
| 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | -0.009337 |
| 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | 0.008125 |
| 3 1 2 1 | 24 50 1 5 | 104 270 | (-) 89378 | 0.004537 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.017974 |
| 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | -0.006539 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | 0.015824 |
| 2 1 3 1 | 6 27 1 4 | 117 192 | (-) 78315 | 0.004429 |
| 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | -0.006120 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | 0.004932 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | -0.007285 |
| 2 1 3 1 | 2 29 1 4 | 113 194 | (-) 78595 | 0.005150 |
| 2 1 3 1 | 4 29 1 4 | 115 194 | (-) 78597 | 0.005446 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | 0.005212 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | (-) 78598 | -0.005172 |
| 2 1 3 1 | 19 36 1 4 | 130 201 | (-) 79606 | 0.005437 |
| 2 1 3 1 | 24 36 1 4 | 135 201 | (-) 79611 | 0.005247 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | 0.006088 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | -0.007704 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.006264 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.006037 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | -0.011720 |
| 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | -0.007734 |
| 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | 0.010148 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9504
Printed all single excitations greater than 0.198844
Printed all double excitations greater than 0.004294
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -112.6080984125
Total MP2 energy: -113.0363024683
Total CC2 energy: -113.0394520766
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4604874 | 12.53050 | 101065.295 | 96.23 |
| ^1A1 | 2 | 0.5019471 | 13.65867 | 110164.644 | 97.26 |
| ^1A1 | 3 | 0.6437413 | 17.51709 | 141284.883 | 95.88 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4300316 | 11.70176 | 94381.031 | 99.20 |
| ^3A1 | 2 | 0.4658085 | 12.67529 | 102233.149 | 99.14 |
| ^3A1 | 3 | 0.5220769 | 14.20643 | 114582.633 | 99.26 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4004691 | 10.89732 | 87892.807 | 96.48 |
| ^1B1 | 2 | 0.5255170 | 14.30005 | 115337.654 | 96.90 |
| ^1B1 | 3 | 0.6126936 | 16.67224 | 134470.712 | 94.89 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3139473 | 8.54294 | 68903.458 | 99.42 |
| ^3B1 | 2 | 0.5024026 | 13.67107 | 110264.621 | 99.09 |
| ^3B1 | 3 | 0.5703007 | 15.51867 | 125166.527 | 98.51 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4004691 | 10.89732 | 87892.807 | 96.48 |
| ^1B2 | 2 | 0.5255170 | 14.30005 | 115337.654 | 96.90 |
| ^1B2 | 3 | 0.6126936 | 16.67224 | 134470.712 | 94.89 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3139473 | 8.54294 | 68903.458 | 99.42 |
| ^3B2 | 2 | 0.5024026 | 13.67107 | 110264.621 | 99.09 |
| ^3B2 | 3 | 0.5703007 | 15.51867 | 125166.527 | 98.51 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5810851 | 15.81213 | 127533.430 | 97.14 |
| ^1A2 | 2 | 0.5899557 | 16.05351 | 129480.298 | 96.71 |
| ^1A2 | 3 | 0.7380774 | 20.08411 | 161989.266 | 96.25 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5522130 | 15.02648 | 121196.745 | 99.20 |
| ^3A2 | 2 | 0.5806509 | 15.80032 | 127438.146 | 98.98 |
| ^3A2 | 3 | 0.7287380 | 19.82997 | 159939.501 | 99.20 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.5789647046
2 ^1A1 -112.5375050225
3 ^1A1 -112.3957107761
1 ^3A1 -112.6094204528
2 ^3A1 -112.5736435707
3 ^3A1 -112.5173751815
1 ^1B1 -112.6389829764
2 ^1B1 -112.5139350523
3 ^1B1 -112.4267584275
1 ^3B1 -112.7255048200
2 ^3B1 -112.5370494930
3 ^3B1 -112.4691514139
1 ^1B2 -112.6389829764
2 ^1B2 -112.5139350523
3 ^1B2 -112.4267584275
1 ^3B2 -112.7255048200
2 ^3B2 -112.5370494930
3 ^3B2 -112.4691514139
1 ^1A2 -112.4583670105
2 ^1A2 -112.4494964255
3 ^1A2 -112.3013746669
1 ^3A2 -112.4872390678
2 ^3A2 -112.4588011541
3 ^3A2 -112.3107140837
Total SCF energy: -112.6080984125
Total RSTAR energy: -113.0394520766
Total CCSD energy: -113.0452885943
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4595925 | 12.50615 | 100868.885 | 94.82 |
| ^1A1 | 2 | 0.4988870 | 13.57541 | 109493.039 | 95.79 |
| ^1A1 | 3 | 0.6440887 | 17.52655 | 141361.132 | 94.62 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4293831 | 11.68411 | 94238.688 | 98.94 |
| ^3A1 | 2 | 0.4651574 | 12.65758 | 102090.249 | 98.88 |
| ^3A1 | 3 | 0.5145335 | 14.00117 | 112927.051 | 99.12 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3972455 | 10.80960 | 87185.308 | 94.85 |
| ^1B1 | 2 | 0.5246663 | 14.27690 | 115150.942 | 95.77 |
| ^1B1 | 3 | 0.6167175 | 16.78174 | 135353.855 | 93.98 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3128740 | 8.51373 | 68667.899 | 99.19 |
| ^3B1 | 2 | 0.4999864 | 13.60532 | 109734.333 | 98.73 |
| ^3B1 | 3 | 0.5726375 | 15.58226 | 125679.412 | 98.48 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3972455 | 10.80960 | 87185.308 | 94.85 |
| ^1B2 | 2 | 0.5246663 | 14.27690 | 115150.942 | 95.77 |
| ^1B2 | 3 | 0.6167175 | 16.78174 | 135353.855 | 93.98 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3128740 | 8.51373 | 68667.899 | 99.19 |
| ^3B2 | 2 | 0.4999864 | 13.60532 | 109734.333 | 98.73 |
| ^3B2 | 3 | 0.5726375 | 15.58226 | 125679.412 | 98.48 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5757762 | 15.66767 | 126368.279 | 96.31 |
| ^1A2 | 2 | 0.5794150 | 15.76668 | 127166.890 | 94.09 |
| ^1A2 | 3 | 0.7308398 | 19.88716 | 160400.804 | 92.78 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5461786 | 14.86228 | 119872.352 | 99.05 |
| ^3A2 | 2 | 0.5696828 | 15.50186 | 125030.930 | 98.33 |
| ^3A2 | 3 | 0.7238764 | 19.69768 | 158872.502 | 98.78 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.5856961356
2 ^1A1 -112.5464015944
3 ^1A1 -112.4011998786
1 ^3A1 -112.6159055318
2 ^3A1 -112.5801311877
3 ^3A1 -112.5307550842
1 ^1B1 -112.6480430995
2 ^1B1 -112.5206222943
3 ^1B1 -112.4285710494
1 ^3B1 -112.7324146240
2 ^3B1 -112.5453021803
3 ^3B1 -112.4726510516
1 ^1B2 -112.6480430995
2 ^1B2 -112.5206222943
3 ^1B2 -112.4285710494
1 ^3B2 -112.7324146240
2 ^3B2 -112.5453021803
3 ^3B2 -112.4726510516
1 ^1A2 -112.4695123443
2 ^1A2 -112.4658736054
3 ^1A2 -112.3144487507
1 ^3A2 -112.4991099668
2 ^3A2 -112.4756057550
3 ^3A2 -112.3214122074
Total SCF energy: -112.6080984125
Total RSTAR energy: -113.0452885943
Total CC3 energy: -113.0594421333
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4543753 | 12.36418 | 99723.858 | 93.57 |
| ^1A1 | 2 | 0.4947047 | 13.46160 | 108575.124 | 95.01 |
| ^1A1 | 3 | 0.6390153 | 17.38849 | 140247.636 | 93.24 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4251854 | 11.56988 | 93317.407 | 98.68 |
| ^3A1 | 2 | 0.4617195 | 12.56403 | 101335.707 | 98.65 |
| ^3A1 | 3 | 0.5146826 | 14.00523 | 112959.782 | 98.94 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3939751 | 10.72061 | 86467.535 | 93.75 |
| ^1B1 | 2 | 0.5208267 | 14.17242 | 114308.249 | 94.78 |
| ^1B1 | 3 | 0.6134943 | 16.69403 | 134646.427 | 91.58 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3114928 | 8.47615 | 68364.766 | 99.03 |
| ^3B1 | 2 | 0.4962033 | 13.50238 | 108904.034 | 98.44 |
| ^3B1 | 3 | 0.5711405 | 15.54152 | 125350.855 | 97.92 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3939751 | 10.72061 | 86467.535 | 93.75 |
| ^1B2 | 2 | 0.5208267 | 14.17242 | 114308.249 | 94.78 |
| ^1B2 | 3 | 0.6134943 | 16.69403 | 134646.427 | 91.58 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3114928 | 8.47615 | 68364.766 | 99.03 |
| ^3B2 | 2 | 0.4962033 | 13.50238 | 108904.034 | 98.44 |
| ^3B2 | 3 | 0.5711405 | 15.54152 | 125350.855 | 97.92 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5736586 | 15.61005 | 125903.516 | 95.51 |
| ^1A2 | 2 | 0.5758106 | 15.66860 | 126375.814 | 92.16 |
| ^1A2 | 3 | 0.7227117 | 19.66599 | 158616.893 | 86.50 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5456224 | 14.84714 | 119750.267 | 98.85 |
| ^3A2 | 2 | 0.5660178 | 15.40213 | 124226.547 | 97.74 |
| ^3A2 | 3 | 0.7199944 | 19.59204 | 158020.507 | 98.50 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.6050667990
2 ^1A1 -112.5647374632
3 ^1A1 -112.4204268775
1 ^3A1 -112.6342567377
2 ^3A1 -112.5977226757
3 ^3A1 -112.5447594902
1 ^1B1 -112.6654670520
2 ^1B1 -112.5386154217
3 ^1B1 -112.4459478657
1 ^3B1 -112.7479493360
2 ^3B1 -112.5632388385
3 ^3B1 -112.4883016082
1 ^1B2 -112.6654670520
2 ^1B2 -112.5386154217
3 ^1B2 -112.4459478657
1 ^3B2 -112.7479493360
2 ^3B2 -112.5632388385
3 ^3B2 -112.4883016082
1 ^1A2 -112.4857835015
2 ^1A2 -112.4836315533
3 ^1A2 -112.3367303856
1 ^3A2 -112.5138197633
2 ^3A2 -112.4934243304
3 ^3A2 -112.3394477206
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 63726.742 16003.096
Date and time (Linux) : Thu Jan 23 00:45:09 2020
Host name : nazare049.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 17 hours 42 minutes 14 seconds
Total wall time used in DALTON: 4 hours 26 minutes 45 seconds
Date and time (Linux) : Thu Jan 23 00:45:09 2020
Host name : nazare049.cluster
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