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BSE-PES/Data/diatomics/CO/QZ/co_co-18.out
Pierre-Francois Loos 6ff9ad3d11 revision
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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 20:26:29 2020
Host name : nazare050.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/CO/QZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=6.0 Atoms=1
C 0.0000000 0.0000000000 0.000
Charge=8.0 Atoms=1
O 0.00000000 0.0000000000 1.800
*******************************************************************
*********** 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 0.77156869 Isotope 1
6 : 0.00000000 0.00000000 -1.02843131 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
C 12.000000
O 15.994915
Total mass: 27.994915 amu
Natural abundance: 98.663 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVQZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
C 1 6.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
O 1 8.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
----------------------------------------------------------------------
total: 2 14.0000 166 140
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
C : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.0284313062
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.7715686938
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 : 0.952519 0.000000
Max interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr)
between atoms 2 and 1, "O " and "C ".
Min YX interatomic separation is 0.9525 Angstrom ( 1.8000 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 0.952519
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 6.220586 0.000000 1.000000 0.000000
IC 6.220586 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 81242.99 MHz ( 2.709974 cm-1)
@ Nuclear repulsion energy : 26.666666666667 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 0.00196171 0.00498618 0.01663210
Time used in DERHAM is 0.18 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 6.83 seconds
Total CPU time used in HERMIT: 7.27 seconds
Total wall time used in HERMIT: 2.44 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
-20.690547 -11.364354 -1.650955 -0.788165 -0.419139
-0.091740
Huckel EWMO eigenvalues for symmetry : 2
-0.756430 -0.266670
Huckel EWMO eigenvalues for symmetry : 3
-0.756430 -0.266670
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 20:26:31 2020
Host name : nazare050.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 140 | 60 32 32 16
@ Number of basis functions 140 | 60 32 32 16
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 1.06 seconds
WALL time used in FORMSUP is 0.67 seconds
@ 1 -112.249836395 3.55D+00 -1.12D+02 5 1 1 0
Virial theorem: -V/T = 2.000630
@ MULPOP C 0.05; O -0.05;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -112.676738672 8.77D-01 -4.27D-01 5 1 1 0
Virial theorem: -V/T = 1.979393
@ MULPOP C 0.08; O -0.08;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -112.701303374 1.89D-01 -2.46D-02 5 1 1 0
Virial theorem: -V/T = 1.989501
@ MULPOP C -0.05; O 0.05;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -112.703383391 9.28D-02 -2.08D-03 5 1 1 0
Virial theorem: -V/T = 1.987742
@ MULPOP C -0.04; O 0.04;
-----------------------------------------------------------------------------
@ 5 -112.703760556 1.73D-02 -3.77D-04 5 1 1 0
Virial theorem: -V/T = 1.988546
@ MULPOP C -0.07; O 0.07;
-----------------------------------------------------------------------------
@ 6 -112.703781940 2.07D-03 -2.14D-05 5 1 1 0
Virial theorem: -V/T = 1.988482
@ MULPOP C -0.07; O 0.07;
-----------------------------------------------------------------------------
@ 7 -112.703782405 1.92D-04 -4.66D-07 5 1 1 0
Virial theorem: -V/T = 1.988490
@ MULPOP C -0.07; O 0.07;
-----------------------------------------------------------------------------
@ 8 -112.703782410 3.48D-05 -4.68D-09 5 1 1 0
Virial theorem: -V/T = 1.988491
@ MULPOP C -0.07; O 0.07;
-----------------------------------------------------------------------------
@ 9 -112.703782410 5.94D-06 -1.57D-10 5 1 1 0
Virial theorem: -V/T = 1.988491
@ MULPOP C -0.07; O 0.07;
-----------------------------------------------------------------------------
@ 10 -112.703782410 9.56D-07 -3.44D-12 5 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -112.703782410019 9.56D-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 -20.65110965 -11.28008757 -1.64588476 -0.81920990 -0.52881213
0.19649868 0.23360567 0.39981354 0.56727359 0.70730113
0.75272044 0.84845238 1.15551454 1.33010786 1.39752072
1.74875960 1.78161077 1.91313842 2.12456207 2.19667614
2.31880078 2.54388443 3.50040511 3.76675099 3.79946818
2 B1 -0.72927336 0.17255954 0.32078544 0.57363699 0.80927480
0.98365026 1.60178158 1.88078350 1.97117982 2.19731631
2.31681033 3.00759597 3.48632164 3.98647590 4.20165946
4.96632021 5.16393152 5.43263431 6.21036520 6.36818502
6.57021673
3 B2 -0.72927336 0.17255954 0.32078544 0.57363699 0.80927480
0.98365026 1.60178158 1.88078350 1.97117982 2.19731631
2.31681033 3.00759597 3.48632164 3.98647590 4.20165946
4.96632021 5.16393152 5.43263431 6.21036520 6.36818502
6.57021673
4 A2 0.56727359 1.33010786 1.74875960 2.19667614 3.79946818
4.02852405 4.23742790 5.07648085 6.01421119 6.84744946
7.47474386 9.27856334 11.08698096 11.85422862 12.44086179
21.93985514
E(LUMO) : 0.17255954 au (symmetry 2)
- E(HOMO) : -0.52881213 au (symmetry 1)
------------------------------------------
gap : 0.70137167 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 2.346 1.006
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -112.703782410019
@ Nuclear repulsion: 26.666666666667
@ Electronic energy: -139.370449076686
@ Final gradient norm: 0.000000955807
Date and time (Linux) : Wed Jan 22 20:26:32 2020
Host name : nazare050.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 22Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :s 0.0002 1.0029 -0.0200 -0.0062 -0.0021 0.0048 -0.0046
2 C :s 0.0006 0.0198 0.5441 0.4497 0.6102 -0.1352 0.2831
3 C :s -0.0010 0.0005 -0.0059 0.0032 -0.0328 -0.7956 1.4508
4 C :s -0.0021 -0.0113 -0.1606 -0.0347 0.1241 2.5583 3.5502
5 C :s -0.0002 -0.0070 -0.1343 -0.1446 0.2591 5.6375 -3.4618
6 C :pz 0.0006 0.0176 0.4873 0.3250 -0.7250 0.1026 -0.2174
7 C :pz -0.0013 -0.0097 -0.0280 -0.0040 0.0005 -0.1427 -0.0920
8 C :pz 0.0012 -0.0044 -0.1784 -0.0924 0.1863 2.6553 2.9702
9 C :pz -0.0001 -0.0043 -0.1163 -0.0968 0.1055 1.8546 2.0595
10 C :dxx -0.0000 -0.0015 -0.0056 -0.0029 0.0054 0.0129 -0.0322
11 C :dyy -0.0000 -0.0015 -0.0056 -0.0029 0.0054 0.0129 -0.0322
12 C :dzz 0.0003 0.0000 0.0172 0.0116 -0.0063 0.0297 -0.0161
13 C :dxx 0.0002 0.0006 -0.0044 -0.0039 -0.0019 -0.1784 0.3146
14 C :dyy 0.0002 0.0006 -0.0044 -0.0039 -0.0019 -0.1784 0.3146
15 C :dzz -0.0012 -0.0029 -0.0106 -0.0032 -0.0042 -0.1399 0.5031
16 C :dxx 0.0001 0.0003 -0.0052 -0.0006 -0.0001 -0.5010 1.0205
17 C :dyy 0.0001 0.0003 -0.0052 -0.0006 -0.0001 -0.5010 1.0205
18 C :dzz 0.0002 0.0006 0.0046 0.0070 -0.0030 0.0156 1.7598
21 C :fzzz 0.0000 0.0002 0.0033 0.0018 -0.0012 -0.0038 0.0189
22 C :fxxz -0.0004 -0.0007 0.0006 0.0004 -0.0080 -0.1565 -0.1363
23 C :fyyz -0.0004 -0.0007 0.0006 0.0004 -0.0080 -0.1565 -0.1363
24 C :fzzz -0.0003 -0.0008 0.0033 0.0028 -0.0071 -0.0929 -0.0380
25 C :g500 -0.0000 -0.0002 -0.0005 -0.0001 0.0006 0.0016 -0.0101
26 C :g500 -0.0000 -0.0004 -0.0009 -0.0002 0.0013 0.0031 -0.0202
27 C :g500 0.0001 -0.0001 0.0018 0.0011 0.0004 0.0111 -0.0254
28 C :g500 -0.0000 -0.0002 -0.0005 -0.0001 0.0006 0.0016 -0.0101
29 C :g500 0.0001 -0.0001 0.0018 0.0011 0.0004 0.0111 -0.0254
30 C :g500 0.0001 0.0001 0.0030 0.0019 -0.0008 0.0122 -0.0037
31 O :s 1.0020 -0.0007 -0.0116 0.0019 -0.0010 -0.0381 -0.0191
32 O :s 0.0105 0.0055 0.8213 -0.4332 -0.1446 -0.3481 -0.1673
33 O :s 0.0004 -0.0011 0.0035 -0.0031 0.0049 0.4844 0.1781
34 O :s -0.0012 0.0043 -0.0910 -0.1016 0.0236 -0.2453 -0.6493
35 O :s -0.0049 -0.0033 -0.1413 -0.1209 -0.1057 -7.7225 -7.3617
36 O :pz -0.0086 -0.0045 -0.3384 -0.8452 0.2507 -0.1139 0.0038
37 O :pz 0.0052 0.0016 0.0042 -0.0067 0.0064 -0.1227 -0.2057
38 O :pz -0.0011 -0.0044 0.1082 0.1684 -0.0685 1.0270 1.7890
39 O :pz 0.0022 0.0012 0.0726 0.0787 0.0051 1.2178 1.6640
40 O :dxx -0.0007 -0.0001 0.0003 -0.0028 0.0008 0.0154 0.0073
41 O :dyy -0.0007 -0.0001 0.0003 -0.0028 0.0008 0.0154 0.0073
43 O :dxx 0.0002 -0.0004 -0.0044 -0.0042 0.0029 0.0297 0.0148
44 O :dyy 0.0002 -0.0004 -0.0044 -0.0042 0.0029 0.0297 0.0148
45 O :dzz 0.0013 0.0014 0.0097 0.0128 -0.0066 0.0564 -0.0190
46 O :dxx 0.0003 0.0000 0.0023 -0.0119 0.0093 0.4379 0.2041
47 O :dyy 0.0003 0.0000 0.0023 -0.0119 0.0093 0.4379 0.2041
48 O :dzz 0.0009 0.0011 0.0077 -0.0101 0.0063 0.2977 0.0652
52 O :fxxz 0.0004 0.0003 -0.0045 -0.0095 0.0041 -0.0587 -0.1299
53 O :fyyz 0.0004 0.0003 -0.0045 -0.0095 0.0041 -0.0587 -0.1299
54 O :fzzz 0.0003 0.0000 -0.0058 -0.0102 0.0056 -0.0495 -0.1130
56 O :g500 -0.0002 0.0000 0.0009 -0.0004 -0.0000 0.0124 0.0061
Orbital 8 9 10 11 12 13 14
1 C :s 0.0063 0.0000 0.0076 0.0010 -0.0325 0.0366 0.0000
2 C :s 0.1063 0.0000 0.0738 -0.0805 -0.7203 0.2037 0.0000
3 C :s 0.8828 0.0000 -1.5516 -0.2860 3.8760 -0.0292 0.0000
4 C :s 9.6654 0.0000 3.1351 -3.0300 4.0867 20.0832 0.0000
5 C :s -0.9585 0.0000 5.5521 -2.3383 -5.4371 1.4386 0.0000
6 C :pz 0.0368 -0.0000 -0.1204 -0.1259 0.4424 -0.4885 -0.0000
7 C :pz -0.9716 0.0000 0.4330 0.9033 -0.7808 -4.2001 0.0000
8 C :pz 11.5040 -0.0000 0.2428 -3.7077 8.6600 32.0530 0.0000
9 C :pz -0.2177 0.0000 2.5598 -1.1063 1.3663 1.2193 0.0000
10 C :dxx 0.0053 -0.2031 -0.0232 -0.0196 -0.0701 0.0270 -0.0875
11 C :dyy 0.0053 0.2031 -0.0232 -0.0196 -0.0701 0.0270 0.0875
12 C :dzz -0.0062 -0.0000 0.0961 0.0140 -0.0627 -0.0582 -0.0000
13 C :dxx -0.0538 1.0506 -0.1203 0.0686 0.7389 -0.2772 0.5136
14 C :dyy -0.0538 -1.0506 -0.1203 0.0686 0.7389 -0.2772 -0.5136
15 C :dzz 0.7321 0.0000 -0.3908 -0.0086 1.3904 1.3569 0.0000
16 C :dxx 0.7580 -0.6506 -1.1259 -0.8732 2.3153 0.7830 -0.3972
17 C :dyy 0.7580 0.6506 -1.1259 -0.8732 2.3153 0.7830 0.3972
18 C :dzz 2.0323 0.0000 0.7376 0.1349 3.9995 4.6959 0.0000
19 C :fxxz -0.0395 0.0008 0.0067 0.0140 -0.0185 -0.0983 -0.0081
20 C :fyyz -0.0395 -0.0008 0.0067 0.0140 -0.0185 -0.0983 0.0081
21 C :fzzz -0.0002 0.0000 0.0203 0.0269 0.0424 0.0017 0.0000
22 C :fxxz -0.7530 -0.0193 0.0869 0.3603 -0.4967 -2.3104 -0.0006
23 C :fyyz -0.7530 0.0193 0.0869 0.3603 -0.4967 -2.3104 0.0006
24 C :fzzz -0.6074 0.0000 0.3183 0.4668 -0.2658 -1.7985 0.0000
25 C :g500 0.0051 -0.0976 -0.0142 -0.0079 -0.0164 0.0097 -0.0448
26 C :g500 0.0102 -0.0000 -0.0284 -0.0157 -0.0329 0.0195 -0.0000
27 C :g500 -0.0227 -0.0997 0.0126 -0.0196 -0.0659 -0.0587 -0.0607
28 C :g500 0.0051 0.0976 -0.0142 -0.0079 -0.0164 0.0097 0.0448
29 C :g500 -0.0227 0.0997 0.0126 -0.0196 -0.0659 -0.0587 0.0607
30 C :g500 -0.0148 -0.0000 0.0452 0.0063 -0.0177 -0.0136 -0.0000
31 O :s 0.0183 -0.0000 -0.0535 0.1277 -0.0165 -0.0006 0.0000
32 O :s 0.0251 -0.0000 0.1309 0.2527 -0.0012 0.0213 -0.0000
33 O :s -0.0056 -0.0000 0.5926 -1.7728 0.0221 -0.0844 -0.0000
34 O :s -2.5171 -0.0000 -0.8204 -3.6107 -1.6442 -5.8657 -0.0000
35 O :s -10.7849 -0.0000 -9.0705 17.5285 -13.3082 -25.8614 -0.0000
36 O :pz -0.2292 -0.0000 -0.0456 -0.1586 -0.0192 0.5013 -0.0000
37 O :pz -0.2548 -0.0000 -0.3996 -0.1873 -0.4874 -0.9030 -0.0000
38 O :pz 3.0384 0.0000 2.5266 0.9249 4.1317 8.3839 0.0000
39 O :pz 5.1504 0.0000 -0.5034 -3.6706 2.8943 6.0607 0.0000
40 O :dxx -0.0025 -0.0035 0.0227 -0.0511 0.0067 0.0073 0.0384
41 O :dyy -0.0025 0.0035 0.0227 -0.0511 0.0067 0.0073 -0.0384
42 O :dzz -0.0179 -0.0000 0.0204 -0.0513 0.0033 -0.0188 -0.0000
43 O :dxx -0.0129 -0.0026 0.0430 -0.1208 0.0149 0.0047 -0.1102
44 O :dyy -0.0129 0.0026 0.0430 -0.1208 0.0149 0.0047 0.1102
45 O :dzz 0.0153 -0.0000 0.0259 -0.1858 -0.1125 -0.1345 0.0000
46 O :dxx -0.0555 -0.0103 0.5091 -1.8543 0.1462 -0.1451 0.6069
47 O :dyy -0.0555 0.0103 0.5091 -1.8543 0.1462 -0.1451 -0.6069
48 O :dzz -0.6946 -0.0000 0.6851 -1.6432 -0.0511 -0.7560 -0.0000
49 O :fxxz -0.0027 0.0006 -0.0114 -0.0047 -0.0142 -0.0192 0.0004
50 O :fyyz -0.0027 -0.0006 -0.0114 -0.0047 -0.0142 -0.0192 -0.0004
52 O :fxxz -0.1576 -0.0025 -0.1924 -0.0836 -0.3100 -0.5116 -0.0304
53 O :fyyz -0.1576 0.0025 -0.1924 -0.0836 -0.3100 -0.5116 0.0304
54 O :fzzz -0.0853 -0.0000 -0.2259 -0.0992 -0.2914 -0.4820 -0.0000
55 O :g500 0.0022 -0.0008 0.0077 -0.0191 0.0028 0.0052 0.0062
56 O :g500 0.0043 -0.0000 0.0153 -0.0382 0.0057 0.0103 0.0000
57 O :g500 -0.0090 -0.0008 0.0137 -0.0330 -0.0017 -0.0121 0.0124
58 O :g500 0.0022 0.0008 0.0077 -0.0191 0.0028 0.0052 -0.0062
59 O :g500 -0.0090 0.0008 0.0137 -0.0330 -0.0017 -0.0121 -0.0124
60 O :g500 -0.0151 -0.0000 0.0041 -0.0178 -0.0025 -0.0160 -0.0000
Orbital 15
1 C :s 0.0354
2 C :s 0.5028
3 C :s -3.1316
4 C :s 2.1321
5 C :s 1.4246
6 C :pz 1.0127
7 C :pz -0.3608
8 C :pz -0.6993
9 C :pz 0.7007
10 C :dxx -0.0118
11 C :dyy -0.0118
12 C :dzz -0.0129
13 C :dxx -0.1260
14 C :dyy -0.1260
15 C :dzz -0.5105
16 C :dxx -0.9379
17 C :dyy -0.9379
18 C :dzz 0.8778
19 C :fxxz 0.0155
20 C :fyyz 0.0155
21 C :fzzz 0.0408
22 C :fxxz 0.1566
23 C :fyyz 0.1566
24 C :fzzz 0.5015
25 C :g500 -0.0130
26 C :g500 -0.0259
27 C :g500 -0.0227
28 C :g500 -0.0130
29 C :g500 -0.0227
30 C :g500 0.0380
32 O :s -0.2822
33 O :s -0.9337
34 O :s -1.8161
35 O :s 2.1821
36 O :pz 0.3711
37 O :pz -0.5896
38 O :pz 2.6321
39 O :pz -2.5380
40 O :dxx -0.0229
41 O :dyy -0.0229
42 O :dzz 0.0312
43 O :dxx -0.0499
44 O :dyy -0.0499
45 O :dzz -0.2362
46 O :dxx -0.9966
47 O :dyy -0.9966
48 O :dzz 0.7453
49 O :fxxz -0.0197
50 O :fyyz -0.0197
52 O :fxxz -0.2642
53 O :fyyz -0.2642
54 O :fzzz -0.4650
55 O :g500 -0.0103
56 O :g500 -0.0207
58 O :g500 -0.0103
60 O :g500 0.0166
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :px 0.5314 -0.3388 0.6352 0.3119 -0.2152 -1.1894 0.1247
2 C :px -0.0141 -0.4265 -0.9650 -0.3158 -0.0807 -2.8493 1.7048
3 C :px -0.1007 1.7297 4.6670 -0.1602 -1.4521 12.9614 -0.9343
4 C :px -0.0962 -1.4535 -1.2275 -1.7482 -0.7130 -0.9276 1.1792
5 C :dxz 0.0211 0.0044 -0.0311 -0.0112 -0.3284 0.0156 -0.0860
6 C :dxz 0.0189 0.0044 0.2109 -0.3274 1.4295 0.0186 1.3371
7 C :dxz 0.0239 -0.1172 0.0244 -1.0712 -2.5729 0.6374 2.1083
8 C :fxxx -0.0004 -0.0122 -0.0245 -0.0041 -0.0015 -0.0672 0.0252
9 C :fxyy -0.0004 -0.0122 -0.0245 -0.0041 -0.0015 -0.0672 0.0252
10 C :fxzz 0.0064 -0.0109 -0.0202 -0.0221 -0.0250 -0.0516 0.1086
11 C :fxxx 0.0010 -0.1965 -0.4643 -0.0477 0.0454 -1.3617 0.4207
12 C :fxyy 0.0010 -0.1965 -0.4643 -0.0477 0.0454 -1.3617 0.4207
13 C :fxzz 0.0064 -0.2222 -0.4397 -0.2862 -0.2490 -1.2517 1.1901
14 C :g500 0.0012 -0.0015 -0.0160 0.0043 -0.1491 0.0065 -0.0423
15 C :g500 0.0012 -0.0015 -0.0160 0.0043 -0.1491 0.0065 -0.0423
16 C :g500 0.0029 -0.0030 -0.0133 -0.0111 -0.1896 0.0217 0.0253
17 O :px 0.8052 0.3931 -0.1817 -0.5947 0.3913 -0.0272 -0.3610
18 O :px -0.0129 0.1287 -0.1464 0.8274 -0.9043 0.1413 -0.5478
19 O :px 0.0008 -0.4210 0.4917 -2.7581 4.2045 -0.7920 0.1647
20 O :px -0.0553 0.6634 -0.7569 3.3896 1.5439 -0.7998 -2.9749
21 O :dxz -0.0055 0.0002 -0.0027 -0.0128 -0.0127 0.0194 0.0784
22 O :dxz -0.0227 0.0079 -0.0299 0.0565 0.0490 -0.0098 -0.1496
23 O :dxz -0.0240 -0.0859 0.0543 -0.6735 -0.5848 0.3288 3.0523
24 O :fxxx 0.0002 0.0028 -0.0035 0.0165 -0.0131 0.0016 -0.0165
25 O :fxyy 0.0002 0.0028 -0.0035 0.0165 -0.0131 0.0016 -0.0165
26 O :fxzz 0.0025 0.0019 -0.0012 0.0113 -0.0126 -0.0009 -0.0109
27 O :fxxx -0.0024 0.0567 -0.0646 0.3532 -0.3868 0.0650 -0.2421
28 O :fxyy -0.0024 0.0567 -0.0646 0.3532 -0.3868 0.0650 -0.2421
29 O :fxzz 0.0014 0.0686 -0.0796 0.4517 -0.2942 -0.0009 -0.5903
30 O :g500 0.0004 0.0000 0.0015 -0.0053 -0.0126 0.0077 0.0214
31 O :g500 0.0004 0.0000 0.0015 -0.0053 -0.0126 0.0077 0.0214
32 O :g500 -0.0004 -0.0013 0.0020 -0.0121 -0.0156 0.0104 0.0539
Orbital 8 9 10 11
1 C :px -0.0000 0.2376 0.0286 0.9546
2 C :px 0.0000 -0.1297 -0.3448 -2.6675
3 C :px -0.0000 -0.2823 0.7499 12.0815
4 C :px 0.0000 -0.1193 0.3747 -1.1570
5 C :dxz 0.0000 -0.7172 0.3029 0.2152
6 C :dxz -0.0000 4.2545 -1.9663 -1.3480
7 C :dxz -0.0000 -1.6040 0.5837 0.3738
8 C :fxxx 0.0235 -0.0108 0.0069 -0.0960
9 C :fxyy -0.0705 -0.0108 0.0069 -0.0960
10 C :fxzz -0.0000 -0.0347 -0.0895 -0.1137
11 C :fxxx -0.2140 -0.0704 -0.3373 -1.7256
12 C :fxyy 0.6420 -0.0704 -0.3373 -1.7256
13 C :fxzz -0.0000 -0.4968 0.5779 -1.7434
14 C :g500 -0.0027 -0.3550 0.1596 0.1042
15 C :g500 0.0080 -0.3550 0.1596 0.1042
16 C :g500 0.0000 -0.4316 0.1812 0.0989
17 O :px -0.0000 -0.5859 -0.1951 0.0870
18 O :px -0.0000 -3.0065 -2.5326 0.6638
19 O :px 0.0000 11.8419 8.3853 -2.0219
20 O :px -0.0000 -0.1934 -1.0306 -0.1619
21 O :dxz -0.0000 -0.0194 -0.0326 0.0080
22 O :dxz -0.0000 -0.0582 0.1535 -0.0266
23 O :dxz -0.0000 -0.2250 -0.7365 -0.0722
24 O :fxxx 0.0003 -0.0489 -0.0378 0.0090
25 O :fxyy -0.0008 -0.0489 -0.0378 0.0090
26 O :fxzz -0.0000 -0.0395 -0.0301 0.0120
27 O :fxxx -0.0061 -1.2869 -1.0312 0.2639
28 O :fxyy 0.0182 -1.2869 -1.0312 0.2639
29 O :fxzz -0.0000 -1.2569 -1.0435 0.3353
30 O :g500 -0.0015 -0.0208 0.0093 0.0023
31 O :g500 0.0045 -0.0208 0.0093 0.0023
32 O :g500 -0.0000 -0.0107 -0.0156 -0.0068
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :py 0.5314 -0.3388 0.6352 0.3119 -0.2152 1.1894 0.1247
2 C :py -0.0141 -0.4265 -0.9650 -0.3158 -0.0807 2.8493 1.7048
3 C :py -0.1007 1.7297 4.6670 -0.1602 -1.4521 -12.9614 -0.9343
4 C :py -0.0962 -1.4535 -1.2275 -1.7482 -0.7130 0.9276 1.1792
5 C :dyz 0.0211 0.0044 -0.0311 -0.0112 -0.3284 -0.0156 -0.0860
6 C :dyz 0.0189 0.0044 0.2109 -0.3274 1.4295 -0.0186 1.3371
7 C :dyz 0.0239 -0.1172 0.0244 -1.0712 -2.5729 -0.6374 2.1083
8 C :fxxy -0.0004 -0.0122 -0.0245 -0.0041 -0.0015 0.0672 0.0252
9 C :fyyy -0.0004 -0.0122 -0.0245 -0.0041 -0.0015 0.0672 0.0252
10 C :fyzz 0.0064 -0.0109 -0.0202 -0.0221 -0.0250 0.0516 0.1086
11 C :fxxy 0.0010 -0.1965 -0.4643 -0.0477 0.0454 1.3617 0.4207
12 C :fyyy 0.0010 -0.1965 -0.4643 -0.0477 0.0454 1.3617 0.4207
13 C :fyzz 0.0064 -0.2222 -0.4397 -0.2862 -0.2490 1.2517 1.1901
14 C :g500 0.0012 -0.0015 -0.0160 0.0043 -0.1491 -0.0065 -0.0423
15 C :g500 0.0012 -0.0015 -0.0160 0.0043 -0.1491 -0.0065 -0.0423
16 C :g500 0.0029 -0.0030 -0.0133 -0.0111 -0.1896 -0.0217 0.0253
17 O :py 0.8052 0.3931 -0.1817 -0.5947 0.3913 0.0272 -0.3610
18 O :py -0.0129 0.1287 -0.1464 0.8274 -0.9043 -0.1413 -0.5478
19 O :py 0.0008 -0.4210 0.4917 -2.7581 4.2045 0.7920 0.1647
20 O :py -0.0553 0.6634 -0.7569 3.3896 1.5439 0.7998 -2.9749
21 O :dyz -0.0055 0.0002 -0.0027 -0.0128 -0.0127 -0.0194 0.0784
22 O :dyz -0.0227 0.0079 -0.0299 0.0565 0.0490 0.0098 -0.1496
23 O :dyz -0.0240 -0.0859 0.0543 -0.6735 -0.5848 -0.3288 3.0523
24 O :fxxy 0.0002 0.0028 -0.0035 0.0165 -0.0131 -0.0016 -0.0165
25 O :fyyy 0.0002 0.0028 -0.0035 0.0165 -0.0131 -0.0016 -0.0165
26 O :fyzz 0.0025 0.0019 -0.0012 0.0113 -0.0126 0.0009 -0.0109
27 O :fxxy -0.0024 0.0567 -0.0646 0.3532 -0.3868 -0.0650 -0.2421
28 O :fyyy -0.0024 0.0567 -0.0646 0.3532 -0.3868 -0.0650 -0.2421
29 O :fyzz 0.0014 0.0686 -0.0796 0.4517 -0.2942 0.0009 -0.5903
30 O :g500 0.0004 0.0000 0.0015 -0.0053 -0.0126 -0.0077 0.0214
31 O :g500 0.0004 0.0000 0.0015 -0.0053 -0.0126 -0.0077 0.0214
32 O :g500 -0.0004 -0.0013 0.0020 -0.0121 -0.0156 -0.0104 0.0539
Orbital 8 9 10 11
1 C :py -0.0000 0.2376 0.0286 0.9546
2 C :py 0.0000 -0.1297 -0.3448 -2.6675
3 C :py -0.0000 -0.2823 0.7499 12.0815
4 C :py 0.0000 -0.1193 0.3747 -1.1570
5 C :dyz 0.0000 -0.7172 0.3029 0.2152
6 C :dyz -0.0000 4.2545 -1.9663 -1.3480
7 C :dyz 0.0000 -1.6040 0.5837 0.3738
8 C :fxxy -0.0705 -0.0108 0.0069 -0.0960
9 C :fyyy 0.0235 -0.0108 0.0069 -0.0960
10 C :fyzz -0.0000 -0.0347 -0.0895 -0.1137
11 C :fxxy 0.6420 -0.0704 -0.3373 -1.7256
12 C :fyyy -0.2140 -0.0704 -0.3373 -1.7256
13 C :fyzz -0.0000 -0.4968 0.5779 -1.7434
14 C :g500 0.0080 -0.3550 0.1596 0.1042
15 C :g500 -0.0027 -0.3550 0.1596 0.1042
16 C :g500 0.0000 -0.4316 0.1812 0.0989
17 O :py 0.0000 -0.5859 -0.1951 0.0870
18 O :py -0.0000 -3.0065 -2.5326 0.6638
19 O :py 0.0000 11.8419 8.3853 -2.0219
20 O :py -0.0000 -0.1934 -1.0306 -0.1619
21 O :dyz -0.0000 -0.0194 -0.0326 0.0080
22 O :dyz 0.0000 -0.0582 0.1535 -0.0266
23 O :dyz -0.0000 -0.2250 -0.7365 -0.0722
24 O :fxxy -0.0008 -0.0489 -0.0378 0.0090
25 O :fyyy 0.0003 -0.0489 -0.0378 0.0090
26 O :fyzz -0.0000 -0.0395 -0.0301 0.0120
27 O :fxxy 0.0182 -1.2869 -1.0312 0.2639
28 O :fyyy -0.0061 -1.2869 -1.0312 0.2639
29 O :fyzz -0.0000 -1.2569 -1.0435 0.3353
30 O :g500 0.0045 -0.0208 0.0093 0.0023
31 O :g500 -0.0015 -0.0208 0.0093 0.0023
32 O :g500 -0.0000 -0.0107 -0.0156 -0.0068
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :dxy 0.4062 0.1751 -1.1589 0.1696 -2.6319 0.5278 0.2918
2 C :dxy -2.1012 -1.0272 6.9517 -1.1212 12.0660 -2.1674 -2.1470
3 C :dxy 1.3012 0.7943 -1.0774 -0.3873 -1.0886 -0.0306 -0.2093
4 C :fxyz -0.0017 0.0161 0.0187 0.0836 -0.0510 -0.1396 -0.0433
5 C :fxyz 0.0385 0.0012 -0.0866 -1.5942 0.1079 0.1504 -1.0613
6 C :g500 0.1952 0.0895 -0.5959 0.0891 -1.2612 0.2771 0.1390
7 C :g500 0.1952 0.0895 -0.5959 0.0891 -1.2612 0.2771 0.1390
8 C :g500 0.1994 0.1213 -0.5983 -0.0135 -1.3103 0.1196 -0.0180
9 O :dxy 0.0070 -0.0768 -0.0183 0.0092 -0.0092 -0.0088 0.0041
10 O :dxy 0.0051 0.2204 0.1184 -0.0496 -0.1583 -0.8758 -0.3317
11 O :dxy 0.0205 -1.2137 -0.2831 1.3669 0.0504 0.6549 1.4101
12 O :fxyz -0.0012 -0.0008 -0.0029 0.0224 0.0023 -0.0182 0.1010
13 O :fxyz 0.0050 0.0608 -0.0392 -0.2535 0.0291 0.2102 -1.6217
14 O :g500 0.0017 -0.0125 -0.0048 -0.0020 -0.0088 -0.0299 -0.0073
15 O :g500 0.0017 -0.0125 -0.0048 -0.0020 -0.0088 -0.0299 -0.0073
16 O :g500 0.0017 -0.0248 -0.0077 0.0274 -0.0100 0.0048 0.0312
Orbital 8 9 10
1 C :dxy -0.0000 -0.2183 -0.3578
2 C :dxy 0.0000 1.4212 3.1941
3 C :dxy -0.0000 0.1752 -0.0811
4 C :fxyz 0.0000 -0.5936 0.9945
5 C :fxyz -0.0000 1.1578 0.3915
6 C :g500 -0.2877 -0.2084 -0.3800
7 C :g500 0.2877 -0.2084 -0.3800
8 C :g500 -0.0000 0.7041 0.3665
9 O :dxy -0.0000 -0.0767 -0.1807
10 O :dxy 0.0000 0.0373 0.1680
11 O :dxy 0.0000 -0.8876 -0.5599
12 O :fxyz -0.0000 0.0203 -0.0842
13 O :fxyz 0.0000 0.7179 1.0575
14 O :g500 -0.0089 -0.0418 -0.1045
15 O :g500 0.0089 -0.0418 -0.1045
16 O :g500 -0.0000 -0.1715 -0.0694
Total CPU time used in SIRIUS : 2.48 seconds
Total wall time used in SIRIUS : 1.05 seconds
Date and time (Linux) : Wed Jan 22 20:26:32 2020
Host name : nazare050.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 : -113.1368720711334390
Iter. 1: Coupled cluster CC2 energy : -113.1367120864117624
Iter. 2: Coupled cluster CC2 energy : -113.1402533180588250
Iter. 3: Coupled cluster CC2 energy : -113.1409020955469487
Iter. 4: Coupled cluster CC2 energy : -113.1408017079855171
Iter. 5: Coupled cluster CC2 energy : -113.1407944712247797
Iter. 6: Coupled cluster CC2 energy : -113.1407977307196546
Iter. 7: Coupled cluster CC2 energy : -113.1407979446982921
Iter. 8: Coupled cluster CC2 energy : -113.1407978119279960
Iter. 9: Coupled cluster CC2 energy : -113.1407978139339718
CC2 energy converged to within 0.10D-07 is -113.140797813934
Final 2-norm of the CC vector function: 8.49692686D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.7037824100
Total MP2 energy: -113.1368720711
Total CC2 energy: -113.1407978139
+--------------------------------------------+
! 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.276
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4651851166 12.6583309372
2 0.5045363427 13.7291322681
3 0.5386161858 14.6564919740
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.675612697309361
@@ 1 2 -112.636261471270231
@@ 1 3 -112.602181628116512
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0752 %
Double Excitation Contribution : 3.9248 %
||T1||/||T2|| : 4.9476
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 | | 0.962940 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.065430 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.061071 |
| 1 1 1 1 | 7 1 5 5 | 227 221 | 25872 | -0.044500 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.069947 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.069947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.196036
Printed all double excitations greater than 0.039622
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0929 %
Double Excitation Contribution : 2.9071 %
||T1||/||T2|| : 5.7791
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 | | 0.963535 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.048139 |
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.078818 |
| 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | -0.043297 |
| 2 1 2 1 | 2 2 1 5 | 277 222 | 38448 | 0.047267 |
| 3 1 3 1 | 2 2 1 5 | 308 222 | 47500 | 0.047266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.197071
Printed all double excitations greater than 0.034101
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6565 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0034 %
Double Excitation Contribution : 2.9966 %
||T1||/||T2|| : 5.6895
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 | | 0.593741 |
| 2 2 | 2 1 | 277 | | -0.335555 |
| 3 3 | 1 1 | 307 | | -0.593744 |
| 3 3 | 2 1 | 308 | | 0.335559 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.039084 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.039085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.196981
Printed all double excitations greater than 0.034621
--------------------------
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.276
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4346297679 11.8268776021
2 0.4628134592 12.5937948553
3 0.4765424566 12.9673798783
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.706168046082368
@@ 1 2 -112.677984354751956
@@ 1 3 -112.664255357355373
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1392 %
Double Excitation Contribution (+/-): 0.2323 % / 0.6285 %
||T1||/||T2|| : 10.7317
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 | | 0.850702 |
| 1 1 | 2 5 | 222 | | -0.469890 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | -0.019835 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.027800 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.027800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.199137
Printed all double excitations greater than 0.018556
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2090 %
Double Excitation Contribution (+/-): 0.2786 % / 0.5124 %
||T1||/||T2|| : 11.1990
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 | | 0.362343 |
| 1 1 | 2 5 | 222 | | 0.508484 |
| 2 2 | 1 1 | 276 | | -0.426210 |
| 2 2 | 2 1 | 277 | | 0.277708 |
| 3 3 | 1 1 | 307 | | -0.426204 |
| 3 3 | 2 1 | 308 | | 0.277704 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.025536 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.018063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.199207
Printed all double excitations greater than 0.017788
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1376 %
Double Excitation Contribution (+/-): 0.2556 % / 0.6068 %
||T1||/||T2|| : 10.7217
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 | | 0.297732 |
| 1 1 | 2 5 | 222 | | 0.675311 |
| 2 2 | 1 1 | 276 | | 0.380462 |
| 2 2 | 2 1 | 277 | | -0.231395 |
| 3 3 | 1 1 | 307 | | 0.380456 |
| 3 3 | 2 1 | 308 | | -0.231391 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.028265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.199136
Printed all double excitations greater than 0.018573
*******************************************************************************
--------------------------
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 0.3837875211 10.4433896907
2 0.5250732514 14.2879699835
3 0.5889453436 16.0260180242
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.757010292868486
@@ 2 2 -112.615724562485980
@@ 2 3 -112.551852470303970
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4409 %
Double Excitation Contribution : 3.5591 %
||T1||/||T2|| : 5.2055
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 | | 0.893586 |
| 2 1 | 2 5 | 126 | | -0.344609 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.041690 |
| 2 1 1 1 | 29 22 1 4 | 29 187 | 42065 | 0.044807 |
| 2 1 1 1 | 29 22 2 4 | 60 187 | 42096 | 0.041862 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.047379 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.047519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.196409
Printed all double excitations greater than 0.037731
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6551 %
Double Excitation Contribution : 3.3449 %
||T1||/||T2|| : 5.3755
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 | | 0.368468 |
| 2 1 | 2 5 | 126 | | 0.886450 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.037811 |
| 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | 0.051627 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.055798 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.069296 |
| 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | -0.038526 |
| 1 1 2 1 | 16 23 1 4 | 171 188 | 42433 | 0.040438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.196627
Printed all double excitations greater than 0.036578
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0260 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5477 %
Double Excitation Contribution : 5.4523 %
||T1||/||T2|| : 4.1642
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 | | 0.848802 |
| 2 1 | 2 4 | 95 | | -0.387849 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.070345 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.083526 |
| 1 1 2 1 | 49 30 1 3 | 204 140 | 31618 | -0.047295 |
| 1 1 2 1 | 50 30 1 3 | 205 140 | 31619 | -0.047532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9420
Printed all single excitations greater than 0.194471
Printed all double excitations greater than 0.046700
*******************************************************************************
--------------------------
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 0.2946438430 8.0176668177
2 0.5071286467 13.7996724504
3 0.5423441997 14.7579363910
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.846153970906983
@@ 2 2 -112.633669167189481
@@ 2 3 -112.598453614271932
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3905 %
Double Excitation Contribution (+/-): 0.1504 % / 0.4591 %
||T1||/||T2|| : 12.7701
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 | | 0.823698 |
| 2 1 | 2 5 | 126 | | -0.518232 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.017020 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.016404 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.199390
Printed all double excitations greater than 0.015614
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7997 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0390 %
Double Excitation Contribution (+/-): 0.2337 % / 0.7274 %
||T1||/||T2|| : 10.1515
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 | | 0.530639 |
| 2 1 | 2 5 | 126 | | 0.819125 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 29 22 1 4 | 29 187 | (+) 42065 | 0.020041 |
| 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.026327 |
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.023497 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.024103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.199037
Printed all double excitations greater than 0.019607
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7579 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4259 %
Double Excitation Contribution (+/-): 0.4627 % / 1.1114 %
||T1||/||T2|| : 7.9075
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 | | -0.823972 |
| 2 1 | 2 4 | 95 | | 0.493409 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | -0.026390 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.032281 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | 0.027537 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.198420
Printed all double excitations greater than 0.025093
*******************************************************************************
--------------------------
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 0.3837875211 10.4433896907
2 0.5250732514 14.2879699835
3 0.5889453436 16.0260180242
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.757010292868486
@@ 3 2 -112.615724562486164
@@ 3 3 -112.551852470303984
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4409 %
Double Excitation Contribution : 3.5591 %
||T1||/||T2|| : 5.2055
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 | | 0.893586 |
| 3 1 | 2 5 | 126 | | -0.344609 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 22 1 4 | 29 187 | 42065 | 0.041862 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.041690 |
| 3 1 1 1 | 29 22 2 4 | 60 187 | 42096 | 0.044807 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.047379 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.047519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.196409
Printed all double excitations greater than 0.037731
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6551 %
Double Excitation Contribution : 3.3449 %
||T1||/||T2|| : 5.3755
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 | | 0.368468 |
| 3 1 | 2 5 | 126 | | 0.886450 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.037811 |
| 3 1 1 1 | 16 23 5 4 | 140 188 | 42402 | 0.040438 |
| 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | 0.051627 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.055798 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.069296 |
| 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | -0.038526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.196627
Printed all double excitations greater than 0.036578
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0260 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5477 %
Double Excitation Contribution : 5.4523 %
||T1||/||T2|| : 4.1642
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 | | 0.848802 |
| 3 1 | 2 4 | 95 | | -0.387849 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.083526 |
| 3 1 1 1 | 9 31 1 3 | 9 141 | 31649 | -0.047295 |
| 3 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.047532 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.070345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9420
Printed all single excitations greater than 0.194471
Printed all double excitations greater than 0.046700
*******************************************************************************
--------------------------
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 0.2946438430 8.0176668177
2 0.5071286467 13.7996724504
3 0.5423441997 14.7579363910
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.846153970906997
@@ 3 2 -112.633669167189609
@@ 3 3 -112.598453614271946
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3905 %
Double Excitation Contribution (+/-): 0.1504 % / 0.4591 %
||T1||/||T2|| : 12.7701
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 | | 0.823698 |
| 3 1 | 2 5 | 126 | | -0.518232 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.017020 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.016404 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.199390
Printed all double excitations greater than 0.015614
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7997 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0390 %
Double Excitation Contribution (+/-): 0.2337 % / 0.7274 %
||T1||/||T2|| : 10.1515
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 | | 0.530639 |
| 3 1 | 2 5 | 126 | | 0.819125 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 22 2 4 | 60 187 | (+) 42096 | 0.020041 |
| 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.026327 |
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.023497 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.024103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.199037
Printed all double excitations greater than 0.019607
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7579 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4259 %
Double Excitation Contribution (+/-): 0.4627 % / 1.1114 %
||T1||/||T2|| : 7.9075
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 | | -0.823972 |
| 3 1 | 2 4 | 95 | | 0.493409 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.027537 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | 0.032281 |
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | 0.026390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.198420
Printed all double excitations greater than 0.025093
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 99072
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.112
Start vector guessed from diagonal
... selected element no. 81
Start vector guessed from diagonal
... selected element no.113
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5286223040 14.3845446171
2 0.5386161774 14.6564917449
3 0.7139893525 19.4286385938
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.612175509897114
@@ 4 2 -112.602181636536542
@@ 4 3 -112.426808461392625
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0174 %
Double Excitation Contribution : 2.9826 %
||T1||/||T2|| : 5.7033
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 | | 0.586209 |
| 2 3 | 2 1 | 113 | | -0.342365 |
| 3 2 | 1 1 | 81 | | -0.586208 |
| 3 2 | 2 1 | 82 | | 0.342363 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 3 | 95 63 | 14107 | -0.007219 |
| 3 2 1 1 | 1 2 3 4 | 63 95 | 21307 | 0.007219 |
| 4 2 2 1 | 4 1 1 3 | 159 63 | 14171 | 0.007908 |
| 4 2 2 1 | 9 1 1 3 | 164 63 | 14176 | -0.010830 |
| 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | 0.014451 |
| 4 2 2 1 | 11 1 1 5 | 166 125 | 28190 | 0.008621 |
| 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | -0.009136 |
| 4 2 2 1 | 11 2 1 5 | 166 126 | 28416 | -0.007842 |
| 1 2 3 1 | 5 1 1 3 | 176 63 | 14188 | -0.007079 |
| 1 2 3 1 | 40 1 1 3 | 211 63 | 14223 | -0.007908 |
| 1 2 3 1 | 41 1 1 3 | 212 63 | 14224 | 0.010830 |
| 1 2 3 1 | 45 1 1 3 | 216 63 | 14228 | 0.007079 |
| 1 2 3 1 | 40 1 1 5 | 211 125 | 28235 | -0.014451 |
| 1 2 3 1 | 42 1 1 5 | 213 125 | 28237 | -0.008621 |
| 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | 0.009136 |
| 1 2 3 1 | 42 2 1 5 | 213 126 | 28463 | 0.007842 |
| 3 1 1 2 | 1 1 3 1 | 63 156 | 35093 | 0.007908 |
| 3 1 1 2 | 1 1 5 1 | 125 156 | 35155 | 0.014451 |
| 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | -0.009136 |
| 3 1 1 2 | 1 2 3 1 | 63 157 | 35319 | -0.010831 |
| 3 1 1 2 | 1 3 5 1 | 125 158 | 35607 | 0.008621 |
| 3 1 1 2 | 2 3 5 1 | 126 158 | 35608 | -0.007842 |
| 3 1 1 2 | 1 6 3 1 | 63 161 | 36223 | -0.007079 |
| 3 1 1 2 | 1 20 3 1 | 63 175 | 39387 | 0.007908 |
| 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | 0.014451 |
| 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | -0.009136 |
| 3 1 1 2 | 1 25 3 1 | 63 180 | 40517 | -0.010831 |
| 3 1 1 2 | 1 27 5 1 | 125 182 | 41031 | 0.008621 |
| 3 1 1 2 | 2 27 5 1 | 126 182 | 41032 | -0.007842 |
| 3 1 1 2 | 1 37 3 1 | 63 192 | 43229 | -0.007079 |
| 4 1 1 1 | 7 45 1 3 | 7 155 | 72951 | -0.007722 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | 78202 | -0.011726 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | -0.012164 |
| 4 1 1 1 | 9 27 1 4 | 9 192 | 78207 | -0.007205 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | 0.009360 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | -0.009215 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.008711 |
| 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | 0.007722 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | 78261 | 0.010881 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | 78264 | -0.010240 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.034429 |
| 4 1 1 1 | 4 28 1 4 | 4 193 | 78344 | 0.012382 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | 0.023403 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | 78348 | 0.008273 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | 0.019173 |
| 4 1 1 1 | 10 30 2 4 | 26 195 | 78650 | -0.014678 |
| 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | -0.014835 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | 0.016732 |
| 4 1 1 1 | 9 30 4 4 | 57 195 | 78681 | -0.014678 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | -0.012262 |
| 4 1 1 1 | 4 35 2 4 | 20 200 | 79354 | 0.007561 |
| 4 1 1 1 | 2 45 3 5 | 34 265 | 88598 | 0.008398 |
| 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | 0.007722 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | 88708 | -0.010881 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | 88711 | 0.010240 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.034430 |
| 4 1 1 1 | 6 46 4 5 | 54 266 | 88760 | -0.012382 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | -0.023403 |
| 4 1 1 1 | 10 46 4 5 | 58 266 | 88764 | -0.008273 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | 89041 | -0.008816 |
| 4 1 1 1 | 4 48 4 5 | 52 268 | 89042 | 0.008828 |
| 4 1 1 1 | 9 48 4 5 | 57 268 | 89047 | -0.007057 |
| 4 1 1 1 | 6 53 5 5 | 70 273 | 89770 | -0.007560 |
| 4 1 1 1 | 5 55 5 5 | 69 275 | 90053 | -0.007484 |
| 4 1 1 1 | 10 55 5 5 | 74 275 | 90058 | 0.008357 |
| 3 1 2 1 | 15 26 1 4 | 95 191 | 78151 | -0.008398 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | 88649 | 0.011727 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | 0.012164 |
| 3 1 2 1 | 10 45 1 5 | 90 265 | 88654 | 0.007205 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | -0.009360 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.034430 |
| 3 1 2 1 | 5 46 1 5 | 85 266 | 88791 | -0.009941 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | -0.026448 |
| 3 1 2 1 | 9 46 1 5 | 89 266 | 88795 | -0.010984 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.016733 |
| 3 1 2 1 | 27 48 1 5 | 107 268 | 89097 | 0.014678 |
| 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | 0.012262 |
| 2 1 3 1 | 7 44 1 3 | 118 154 | 72920 | 0.007721 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.034429 |
| 2 1 3 1 | 4 27 1 4 | 115 192 | 78313 | 0.009941 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | 0.026448 |
| 2 1 3 1 | 8 27 1 4 | 119 192 | 78317 | 0.010984 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | 78594 | 0.008816 |
| 2 1 3 1 | 2 29 1 4 | 113 194 | 78595 | -0.008828 |
| 2 1 3 1 | 7 29 1 4 | 118 194 | 78600 | 0.007056 |
| 2 1 3 1 | 19 36 1 4 | 130 201 | 79606 | -0.007483 |
| 2 1 3 1 | 24 36 1 4 | 135 201 | 79611 | 0.008357 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | 0.009214 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | -0.008711 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.019173 |
| 2 1 3 1 | 27 48 1 5 | 138 268 | 89128 | 0.014678 |
| 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | 0.014834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.196995
Printed all double excitations greater than 0.006908
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6565 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5556 %
Double Excitation Contribution : 3.4444 %
||T1||/||T2|| : 5.2946
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 | | 0.592367 |
| 2 3 | 2 1 | 113 | | -0.334779 |
| 3 2 | 1 1 | 81 | | 0.592372 |
| 3 2 | 2 1 | 82 | | -0.334781 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.041301 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.041302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.196525
Printed all double excitations greater than 0.037118
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4286 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7562 %
Double Excitation Contribution : 4.2438 %
||T1||/||T2|| : 4.7501
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 | | 0.330921 |
| 2 3 | 2 1 | 113 | | 0.589522 |
| 3 2 | 1 1 | 81 | | 0.330922 |
| 3 2 | 2 1 | 82 | | 0.589523 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | 0.043081 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | 0.043083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.195710
Printed all double excitations greater than 0.041201
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 198002
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.112
Start vector guessed from diagonal
... selected element no. 81
Start vector guessed from diagonal
... selected element no.113
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4997797724 13.5996994065
2 0.5280966531 14.3702409269
3 0.7094425665 19.3049142523
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.641018041556748
@@ 4 2 -112.612701160857412
@@ 4 3 -112.431355247420370
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5997 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1721 %
Double Excitation Contribution (+/-): 0.2026 % / 0.6254 %
||T1||/||T2|| : 10.9445
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 | | 0.578235 |
| 2 3 | 2 1 | 113 | | -0.355371 |
| 3 2 | 1 1 | 81 | | 0.578184 |
| 3 2 | 2 1 | 82 | | -0.355331 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 9 1 1 3 | 164 63 | (-) 14176 | -0.003904 |
| 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | -0.003816 |
| 4 2 2 1 | 5 1 1 5 | 160 125 | (-) 28184 | 0.003735 |
| 1 2 3 1 | 40 1 1 3 | 211 63 | (-) 14223 | -0.003720 |
| 1 2 3 1 | 41 1 1 3 | 212 63 | (-) 14224 | 0.005170 |
| 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | -0.006049 |
| 1 2 3 1 | 42 1 1 5 | 213 125 | (-) 28237 | -0.004034 |
| 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | 0.003860 |
| 1 2 3 1 | 42 2 1 5 | 213 126 | (-) 28463 | 0.003700 |
| 3 1 1 2 | 1 1 3 1 | 63 156 | (-) 35093 | 0.003720 |
| 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.006048 |
| 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | -0.003860 |
| 3 1 1 2 | 1 2 3 1 | 63 157 | (-) 35319 | -0.005171 |
| 3 1 1 2 | 1 3 5 1 | 125 158 | (-) 35607 | 0.004033 |
| 3 1 1 2 | 2 3 5 1 | 126 158 | (-) 35608 | -0.003700 |
| 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | -0.003817 |
| 3 1 1 2 | 1 21 5 1 | 125 176 | (-) 39675 | -0.003736 |
| 3 1 1 2 | 1 25 3 1 | 63 180 | (-) 40517 | -0.003904 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | 0.005614 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | -0.005499 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | 0.004521 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | -0.005713 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | -0.003801 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | 0.004431 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | -0.004080 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | -0.004547 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | 0.004121 |
| 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | 0.003714 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | -0.006303 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | 0.005264 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | 0.004034 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | -0.004839 |
| 4 1 1 1 | 4 27 5 4 | 68 192 | (+) 78266 | 0.003931 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.013538 |
| 4 1 1 1 | 4 28 1 4 | 4 193 | (-) 78344 | 0.004544 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | -0.009932 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | 0.010566 |
| 4 1 1 1 | 6 28 1 4 | 6 193 | (+) 78346 | 0.006029 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | 0.003924 |
| 4 1 1 1 | 10 28 1 4 | 10 193 | (+) 78350 | -0.005456 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.009058 |
| 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | -0.005996 |
| 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | -0.007029 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.008081 |
| 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | -0.007176 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | -0.006171 |
| 4 1 1 1 | 11 30 4 4 | 59 195 | (+) 78683 | -0.003895 |
| 4 1 1 1 | 4 35 2 4 | 20 200 | (-) 79354 | 0.003699 |
| 4 1 1 1 | 2 45 3 5 | 34 265 | (+) 88598 | 0.004109 |
| 4 1 1 1 | 2 45 3 5 | 34 265 | (-) 88598 | -0.004004 |
| 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | -0.003715 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | -0.006304 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | 0.005265 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | 0.004034 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | -0.004838 |
| 4 1 1 1 | 7 46 1 5 | 7 266 | (+) 88713 | 0.003931 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.013541 |
| 4 1 1 1 | 6 46 4 5 | 54 266 | (-) 88760 | 0.004545 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | 0.010567 |
| 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | 0.003924 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | 0.004342 |
| 4 1 1 1 | 4 48 4 5 | 52 268 | (-) 89042 | -0.004278 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | 0.004164 |
| 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | 0.009932 |
| 4 1 1 1 | 6 53 5 5 | 70 273 | (+) 89770 | -0.006029 |
| 4 1 1 1 | 6 53 5 5 | 70 273 | (-) 89770 | 0.003699 |
| 4 1 1 1 | 7 53 5 5 | 71 273 | (+) 89771 | 0.003896 |
| 4 1 1 1 | 5 55 5 5 | 69 275 | (-) 90053 | 0.003760 |
| 4 1 1 1 | 10 55 5 5 | 74 275 | (-) 90058 | -0.004168 |
| 3 1 2 1 | 15 26 1 4 | 95 191 | (+) 78151 | 0.004109 |
| 3 1 2 1 | 15 26 1 4 | 95 191 | (-) 78151 | -0.004004 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | 0.005616 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | -0.005500 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | 0.004522 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | -0.005714 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | -0.003800 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | 0.004431 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.015796 |
| 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | 0.004277 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | 0.012871 |
| 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | 0.005010 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.008082 |
| 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | -0.007177 |
| 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | -0.006173 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.015792 |
| 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | 0.004276 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | 0.012869 |
| 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | 0.005010 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | 0.004342 |
| 2 1 3 1 | 2 29 1 4 | 113 194 | (-) 78595 | -0.004277 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | 0.004163 |
| 2 1 3 1 | 19 36 1 4 | 130 201 | (-) 79606 | -0.003760 |
| 2 1 3 1 | 24 36 1 4 | 135 201 | (-) 79611 | 0.004168 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | -0.004081 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | -0.004548 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | 0.004122 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.009059 |
| 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | -0.005996 |
| 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | -0.007030 |
| 2 2 3 2 | 29 7 1 1 | 140 282 | (+) 91118 | 0.005456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.199170
Printed all double excitations greater than 0.003640
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9549 %
Double Excitation Contribution (+/-): 0.2383 % / 0.8068 %
||T1||/||T2|| : 9.7308
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 | | -0.592623 |
| 2 3 | 2 1 | 113 | | 0.344432 |
| 3 2 | 1 1 | 81 | | 0.592661 |
| 3 2 | 2 1 | 82 | | -0.344449 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 14075 | -0.005410 |
| 3 2 1 1 | 1 1 4 3 | 94 63 | (-) 14106 | 0.005204 |
| 3 2 1 1 | 2 1 4 3 | 95 63 | (-) 14107 | -0.005661 |
| 3 2 1 1 | 1 1 5 3 | 125 63 | (-) 14137 | 0.004422 |
| 3 2 1 1 | 1 1 3 4 | 63 94 | (-) 21081 | 0.005203 |
| 3 2 1 1 | 1 1 4 4 | 94 94 | (-) 21112 | -0.007668 |
| 3 2 1 1 | 2 1 4 4 | 95 94 | (-) 21113 | 0.004939 |
| 3 2 1 1 | 1 2 3 4 | 63 95 | (-) 21307 | -0.005660 |
| 3 2 1 1 | 1 2 4 4 | 94 95 | (-) 21338 | 0.004938 |
| 3 2 1 1 | 1 1 3 5 | 63 125 | (+) 28087 | 0.005453 |
| 3 2 1 1 | 1 1 3 5 | 63 125 | (-) 28087 | 0.004421 |
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.013068 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.009214 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.009214 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | 0.006058 |
| 4 2 2 1 | 9 1 1 3 | 164 63 | (-) 14176 | -0.004108 |
| 1 2 3 1 | 41 1 1 3 | 212 63 | (-) 14224 | 0.004108 |
| 3 1 1 2 | 1 2 3 1 | 63 157 | (-) 35319 | 0.004108 |
| 3 1 1 2 | 1 25 3 1 | 63 180 | (-) 40517 | 0.004108 |
| 4 1 2 2 | 4 20 1 1 | 159 175 | (-) 39483 | 0.004867 |
| 1 1 3 2 | 40 1 1 1 | 211 156 | (-) 35241 | -0.004867 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | 0.006013 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | -0.005927 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | 0.004886 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | -0.006149 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | 0.004731 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | -0.004664 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | -0.004742 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | 0.004401 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | -0.006396 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | 0.005497 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | 0.004145 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | -0.005178 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.015080 |
| 4 1 1 1 | 4 28 1 4 | 4 193 | (-) 78344 | 0.005287 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | -0.011081 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | 0.010994 |
| 4 1 1 1 | 6 28 1 4 | 6 193 | (+) 78346 | 0.007055 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | 0.004431 |
| 4 1 1 1 | 10 28 1 4 | 10 193 | (+) 78350 | -0.005973 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.009371 |
| 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | -0.006219 |
| 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | -0.006985 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.008682 |
| 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | -0.008597 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | -0.006625 |
| 4 1 1 1 | 11 30 4 4 | 59 195 | (+) 78683 | -0.004386 |
| 4 1 1 1 | 2 45 3 5 | 34 265 | (+) 88598 | -0.004340 |
| 4 1 1 1 | 2 45 3 5 | 34 265 | (-) 88598 | 0.004244 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | 0.006395 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | -0.005497 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | -0.004144 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | 0.005176 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.015082 |
| 4 1 1 1 | 6 46 4 5 | 54 266 | (-) 88760 | -0.005287 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | -0.010992 |
| 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | -0.004431 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | -0.004456 |
| 4 1 1 1 | 4 48 4 5 | 52 268 | (-) 89042 | 0.004471 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | -0.004123 |
| 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | -0.011079 |
| 4 1 1 1 | 6 53 5 5 | 70 273 | (+) 89770 | 0.007054 |
| 4 1 1 1 | 7 53 5 5 | 71 273 | (+) 89771 | -0.004385 |
| 4 1 1 1 | 10 55 5 5 | 74 275 | (-) 90058 | 0.004216 |
| 3 1 2 1 | 15 26 1 4 | 95 191 | (+) 78151 | 0.004341 |
| 3 1 2 1 | 15 26 1 4 | 95 191 | (-) 78151 | -0.004245 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | -0.006014 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | 0.005927 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | -0.004886 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | 0.006149 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | -0.004730 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.019710 |
| 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | -0.005977 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | -0.014199 |
| 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | -0.005300 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | -0.008681 |
| 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | 0.008596 |
| 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | 0.006625 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.019707 |
| 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | 0.005977 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | 0.014201 |
| 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | 0.005301 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | 0.004456 |
| 2 1 3 1 | 2 29 1 4 | 113 194 | (-) 78595 | -0.004471 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | 0.004123 |
| 2 1 3 1 | 24 36 1 4 | 135 201 | (-) 79611 | 0.004217 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | 0.004666 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.004743 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.004402 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | -0.009371 |
| 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | 0.006219 |
| 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | 0.006984 |
| 2 2 3 2 | 29 7 1 1 | 140 282 | (+) 91118 | -0.005973 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.198952
Printed all double excitations greater than 0.004089
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6442 %
Double Excitation Contribution (+/-): 0.3723 % / 0.9835 %
||T1||/||T2|| : 8.5297
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 | | 0.351701 |
| 2 3 | 2 1 | 113 | | 0.591847 |
| 3 2 | 1 1 | 81 | | 0.351722 |
| 3 2 | 2 1 | 82 | | 0.591891 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 3 | 95 63 | (-) 14107 | -0.004827 |
| 3 2 1 1 | 1 2 4 3 | 94 64 | (-) 14332 | 0.004726 |
| 3 2 1 1 | 2 1 3 4 | 64 94 | (-) 21082 | -0.004726 |
| 3 2 1 1 | 2 1 4 4 | 95 94 | (-) 21113 | 0.005819 |
| 3 2 1 1 | 1 2 3 4 | 63 95 | (-) 21307 | 0.004827 |
| 3 2 1 1 | 1 2 4 4 | 94 95 | (-) 21338 | -0.005818 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.010359 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.010359 |
| 4 2 2 1 | 1 1 1 5 | 156 125 | (-) 28180 | -0.007393 |
| 4 2 2 1 | 2 1 1 5 | 157 125 | (-) 28181 | 0.005833 |
| 1 2 3 1 | 41 2 1 3 | 212 64 | (-) 14450 | 0.005165 |
| 3 1 1 2 | 2 2 3 1 | 64 157 | (-) 35320 | -0.005165 |
| 3 1 1 2 | 1 17 5 1 | 125 172 | (-) 38771 | 0.007391 |
| 3 1 1 2 | 1 18 5 1 | 125 173 | (-) 38997 | -0.005831 |
| 4 1 2 2 | 4 17 1 1 | 159 172 | (-) 38805 | 0.004688 |
| 4 1 2 2 | 1 20 1 1 | 156 175 | (+) 39480 | 0.004776 |
| 4 1 2 2 | 1 20 1 1 | 156 175 | (-) 39480 | 0.004688 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | 0.008538 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | -0.007004 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | 0.006307 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | -0.007336 |
| 4 1 1 1 | 9 27 1 4 | 9 192 | (+) 78207 | 0.004766 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | -0.005146 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | 0.004967 |
| 4 1 1 1 | 11 27 4 4 | 59 192 | (-) 78257 | 0.004831 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | 0.006270 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | -0.013499 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | -0.005428 |
| 4 1 1 1 | 1 27 5 4 | 65 192 | (+) 78263 | -0.005839 |
| 4 1 1 1 | 1 27 5 4 | 65 192 | (-) 78263 | 0.008372 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | -0.005517 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.013236 |
| 4 1 1 1 | 4 28 1 4 | 4 193 | (+) 78344 | -0.015951 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | -0.013075 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | 0.010668 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | (+) 78348 | -0.005176 |
| 4 1 1 1 | 6 29 1 4 | 6 194 | (+) 78488 | 0.005090 |
| 4 1 1 1 | 6 29 1 4 | 6 194 | (-) 78488 | -0.005523 |
| 4 1 1 1 | 9 29 4 4 | 57 194 | (-) 78539 | -0.009239 |
| 4 1 1 1 | 11 29 4 4 | 59 194 | (+) 78541 | 0.008401 |
| 4 1 1 1 | 11 29 4 4 | 59 194 | (-) 78541 | -0.009535 |
| 4 1 1 1 | 14 29 4 4 | 62 194 | (-) 78544 | -0.005790 |
| 4 1 1 1 | 16 29 4 4 | 64 194 | (+) 78546 | -0.005864 |
| 4 1 1 1 | 16 29 4 4 | 64 194 | (-) 78546 | 0.007479 |
| 4 1 1 1 | 5 29 5 4 | 69 194 | (-) 78551 | 0.005065 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | -0.021130 |
| 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | 0.017043 |
| 4 1 1 1 | 14 30 2 4 | 30 195 | (-) 78654 | 0.006517 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | -0.019130 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | (+) 78682 | -0.009790 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | 0.015681 |
| 4 1 1 1 | 11 30 4 4 | 59 195 | (-) 78683 | -0.004715 |
| 4 1 1 1 | 12 30 4 4 | 60 195 | (+) 78684 | 0.006306 |
| 4 1 1 1 | 13 30 4 4 | 61 195 | (-) 78685 | 0.005569 |
| 4 1 1 1 | 15 30 4 4 | 63 195 | (-) 78687 | 0.004775 |
| 4 1 1 1 | 10 37 5 4 | 74 202 | (-) 79692 | 0.004839 |
| 4 1 1 1 | 4 46 1 5 | 4 266 | (+) 88710 | -0.005838 |
| 4 1 1 1 | 4 46 1 5 | 4 266 | (-) 88710 | 0.008370 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | -0.005516 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.013238 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | 0.010665 |
| 4 1 1 1 | 1 48 1 5 | 1 268 | (-) 88991 | -0.005790 |
| 4 1 1 1 | 3 48 1 5 | 3 268 | (+) 88993 | -0.005864 |
| 4 1 1 1 | 3 48 1 5 | 3 268 | (-) 88993 | 0.007478 |
| 4 1 1 1 | 8 48 1 5 | 8 268 | (-) 88998 | 0.005065 |
| 4 1 1 1 | 4 48 4 5 | 52 268 | (+) 89042 | 0.008373 |
| 4 1 1 1 | 4 48 4 5 | 52 268 | (-) 89042 | -0.006314 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | (-) 89045 | 0.004759 |
| 4 1 1 1 | 9 48 4 5 | 57 268 | (+) 89047 | -0.004775 |
| 4 1 1 1 | 10 48 4 5 | 58 268 | (+) 89048 | 0.004833 |
| 4 1 1 1 | 10 48 4 5 | 58 268 | (-) 89048 | -0.005007 |
| 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | 0.013072 |
| 4 1 1 1 | 2 51 2 5 | 18 271 | (+) 89434 | 0.009790 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | 0.008539 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | -0.007004 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | 0.006306 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | -0.007335 |
| 3 1 2 1 | 10 45 1 5 | 90 265 | (+) 88654 | 0.004765 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | -0.005146 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | 0.004967 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.014613 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | 0.012170 |
| 3 1 2 1 | 7 47 1 5 | 87 267 | (+) 88935 | 0.005090 |
| 3 1 2 1 | 7 47 1 5 | 87 267 | (-) 88935 | -0.005522 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | (+) 89096 | 0.015950 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | -0.019130 |
| 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | 0.015680 |
| 3 1 2 1 | 29 48 1 5 | 109 268 | (-) 89099 | -0.004714 |
| 3 1 2 1 | 31 48 1 5 | 111 268 | (-) 89101 | 0.005568 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.014610 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | 0.012174 |
| 2 1 3 1 | 2 29 1 4 | 113 194 | (+) 78595 | 0.008373 |
| 2 1 3 1 | 2 29 1 4 | 113 194 | (-) 78595 | -0.006314 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | (-) 78598 | 0.004759 |
| 2 1 3 1 | 7 29 1 4 | 118 194 | (+) 78600 | -0.004776 |
| 2 1 3 1 | 8 29 1 4 | 119 194 | (+) 78601 | 0.004833 |
| 2 1 3 1 | 8 29 1 4 | 119 194 | (-) 78601 | -0.005007 |
| 2 1 3 1 | 29 45 1 5 | 140 265 | (-) 88704 | 0.004830 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | 0.006270 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | -0.013497 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | -0.005428 |
| 2 1 3 1 | 27 47 1 5 | 138 267 | (-) 88986 | -0.009239 |
| 2 1 3 1 | 29 47 1 5 | 140 267 | (+) 88988 | 0.008400 |
| 2 1 3 1 | 29 47 1 5 | 140 267 | (-) 88988 | -0.009535 |
| 2 1 3 1 | 2 48 1 5 | 113 268 | (-) 89103 | 0.004775 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | -0.021130 |
| 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | 0.017041 |
| 2 1 3 1 | 31 48 1 5 | 142 268 | (-) 89132 | 0.006516 |
| 2 1 3 1 | 13 55 1 5 | 124 275 | (+) 90108 | 0.006305 |
| 2 1 3 1 | 13 55 1 5 | 124 275 | (-) 90108 | -0.004838 |
| 4 2 1 2 | 2 3 3 1 | 34 278 | (+) 90444 | 0.005176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.198640
Printed all double excitations greater than 0.004658
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 : -113.1407978139339718
Iter. 1: Coupled cluster CCSD energy : -113.1375276113793262
Iter. 2: Coupled cluster CCSD energy : -113.1439543722283076
Iter. 3: Coupled cluster CCSD energy : -113.1445975337274632
Iter. 4: Coupled cluster CCSD energy : -113.1445563797933005
Iter. 5: Coupled cluster CCSD energy : -113.1445713277227441
Iter. 6: Coupled cluster CCSD energy : -113.1445683734598902
Iter. 7: Coupled cluster CCSD energy : -113.1445678305775004
Iter. 8: Coupled cluster CCSD energy : -113.1445674927998795
Iter. 9: Coupled cluster CCSD energy : -113.1445674208606391
Iter. 10: Coupled cluster CCSD energy : -113.1445674053755965
Iter. 11: Coupled cluster CCSD energy : -113.1445673966054386
CCSD energy converged to within 0.10D-07 is -113.144567396605
Final 2-norm of the CC vector function: 1.76739090D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.7037824100
Total RSTAR energy: -113.1407978139
Total CCSD energy: -113.1445673966
+--------------------------------------------+
! 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 0.4644980588 12.6396351421
2 0.5017755789 13.6540080653
3 0.5266780141 14.3316377956
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.680069337831867
@@ 1 2 -112.642791817680845
@@ 1 3 -112.617889382543851
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5182 %
Double Excitation Contribution : 5.4818 %
||T1||/||T2|| : 4.1524
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 | | 0.955127 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.064931 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.070151 |
| 1 1 1 1 | 7 1 5 5 | 227 221 | 25872 | -0.055611 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.081645 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.081645 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.194441
Printed all double excitations greater than 0.046826
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5215 %
Double Excitation Contribution : 4.4785 %
||T1||/||T2|| : 4.6183
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 | | 0.955774 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.057764 |
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.091740 |
| 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | -0.067938 |
| 2 1 2 1 | 2 2 1 5 | 277 222 | 38448 | 0.053210 |
| 3 1 3 1 | 2 2 1 5 | 308 222 | 47500 | 0.053210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.195470
Printed all double excitations greater than 0.042325
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7575 %
Double Excitation Contribution : 5.2425 %
||T1||/||T2|| : 4.2514
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 | | 0.578565 |
| 2 2 | 2 1 | 277 | | -0.343246 |
| 3 3 | 1 1 | 307 | | -0.578565 |
| 3 3 | 2 1 | 308 | | 0.343246 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.049033 |
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | 0.049033 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | 0.059425 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | -0.059425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.194687
Printed all double excitations greater than 0.045793
--------------------------
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 0.4339521245 11.8084379887
2 0.4570882006 12.4380026444
3 0.4733477304 12.8804469574
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.710615272098892
@@ 1 2 -112.687479196005256
@@ 1 3 -112.671219666185578
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8529 %
Double Excitation Contribution (+/-): 0.2077 % / 0.9394 %
||T1||/||T2|| : 9.2832
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 | | 0.841889 |
| 1 1 | 2 5 | 222 | | -0.468252 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | -0.021993 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.034047 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.034047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.198850
Printed all double excitations greater than 0.021420
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1033 %
Double Excitation Contribution (+/-): 0.3106 % / 0.5861 %
||T1||/||T2|| : 10.5128
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 | | 0.328978 |
| 1 1 | 2 5 | 222 | | 0.289901 |
| 2 2 | 1 1 | 276 | | -0.499366 |
| 2 2 | 2 1 | 277 | | 0.321730 |
| 3 3 | 1 1 | 307 | | -0.499367 |
| 3 3 | 2 1 | 308 | | 0.321730 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.020610 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.020924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9481
Printed all single excitations greater than 0.199101
Printed all double excitations greater than 0.018939
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8143 %
Double Excitation Contribution (+/-): 0.1982 % / 0.9875 %
||T1||/||T2|| : 9.1289
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 | | 0.364060 |
| 1 1 | 2 5 | 222 | | 0.803286 |
| 2 2 | 1 1 | 276 | | 0.246127 |
| 3 3 | 1 1 | 307 | | 0.246130 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.037686 |
| 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | -0.025882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9492
Printed all single excitations greater than 0.198811
Printed all double excitations greater than 0.021778
*******************************************************************************
--------------------------
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 0.3807847226 10.3616793887
2 0.5243934360 14.2694712629
3 0.5922957346 16.1171868007
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.763782673978000
@@ 2 2 -112.620173960653517
@@ 2 3 -112.552271661984307
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7682 %
Double Excitation Contribution : 5.2318 %
||T1||/||T2|| : 4.2560
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 | | 0.886553 |
| 2 1 | 2 5 | 126 | | -0.343158 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.063163 |
| 2 1 1 1 | 29 22 1 4 | 29 187 | 42065 | 0.057949 |
| 2 1 1 1 | 29 22 2 4 | 60 187 | 42096 | 0.049434 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.053261 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.054985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.194698
Printed all double excitations greater than 0.045746
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4144 %
Double Excitation Contribution : 4.5856 %
||T1||/||T2|| : 4.5615
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 | | 0.360953 |
| 2 1 | 2 5 | 126 | | 0.882433 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 26 23 3 4 | 88 188 | 42350 | 0.043474 |
| 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | 0.065659 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.054165 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.084204 |
| 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | -0.053982 |
| 1 1 2 1 | 16 23 1 4 | 171 188 | 42433 | 0.047714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.195361
Printed all double excitations greater than 0.042828
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2762 %
Double Excitation Contribution : 6.7238 %
||T1||/||T2|| : 3.7246
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.829924 |
| 2 1 | 2 4 | 95 | | -0.407201 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.060072 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.081339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9300
Printed all single excitations greater than 0.193159
Printed all double excitations greater than 0.051861
*******************************************************************************
--------------------------
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 0.2934445381 7.9850320698
2 0.5049553327 13.7405335675
3 0.5445280136 14.8173609906
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.851122858534268
@@ 2 2 -112.639612063884954
@@ 2 3 -112.600039383025887
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1592 %
Double Excitation Contribution (+/-): 0.1378 % / 0.7030 %
||T1||/||T2|| : 10.8596
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 | | 0.821839 |
| 2 1 | 2 5 | 126 | | -0.518698 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.018995 |
| 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.022105 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.019340 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.021206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.199157
Printed all double excitations greater than 0.018339
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6573 %
Double Excitation Contribution (+/-): 0.2078 % / 1.1349 %
||T1||/||T2|| : 8.5719
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 | | 0.531836 |
| 2 1 | 2 5 | 126 | | 0.818677 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.039372 |
| 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.024481 |
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.028278 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.030880 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.198653
Printed all double excitations greater than 0.023175
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3976 %
Double Excitation Contribution (+/-): 0.3358 % / 1.2666 %
||T1||/||T2|| : 7.8362
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 | | -0.814440 |
| 2 1 | 2 4 | 95 | | 0.502705 |
| 2 1 | 3 4 | 96 | | 0.203891 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.030375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.198391
Printed all double excitations greater than 0.025317
*******************************************************************************
--------------------------
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 0.3807847226 10.3616793887
2 0.5243934360 14.2694712629
3 0.5922957346 16.1171868007
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.763782673978014
@@ 3 2 -112.620173960653858
@@ 3 3 -112.552271661984321
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7682 %
Double Excitation Contribution : 5.2318 %
||T1||/||T2|| : 4.2560
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 | | 0.886553 |
| 3 1 | 2 5 | 126 | | -0.343158 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 22 1 4 | 29 187 | 42065 | 0.049434 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.063163 |
| 3 1 1 1 | 29 22 2 4 | 60 187 | 42096 | 0.057949 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.053261 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.054985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.194698
Printed all double excitations greater than 0.045746
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4144 %
Double Excitation Contribution : 4.5856 %
||T1||/||T2|| : 4.5615
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 | | 0.360953 |
| 3 1 | 2 5 | 126 | | 0.882433 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 26 23 3 4 | 88 188 | 42350 | 0.043474 |
| 3 1 1 1 | 16 23 5 4 | 140 188 | 42402 | 0.047714 |
| 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | 0.065659 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.054165 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.084204 |
| 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | -0.053982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.195361
Printed all double excitations greater than 0.042828
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2762 %
Double Excitation Contribution : 6.7238 %
||T1||/||T2|| : 3.7246
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.829924 |
| 3 1 | 2 4 | 95 | | -0.407201 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.081339 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.060072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9300
Printed all single excitations greater than 0.193159
Printed all double excitations greater than 0.051861
*******************************************************************************
--------------------------
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 0.2934445381 7.9850320698
2 0.5049553327 13.7405335675
3 0.5445280136 14.8173609906
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.851122858534268
@@ 3 2 -112.639612063885266
@@ 3 3 -112.600039383025887
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1592 %
Double Excitation Contribution (+/-): 0.1378 % / 0.7030 %
||T1||/||T2|| : 10.8596
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 | | 0.821839 |
| 3 1 | 2 5 | 126 | | -0.518698 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.018995 |
| 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.022105 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.019340 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.021206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.199157
Printed all double excitations greater than 0.018339
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6573 %
Double Excitation Contribution (+/-): 0.2078 % / 1.1349 %
||T1||/||T2|| : 8.5719
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 | | 0.531836 |
| 3 1 | 2 5 | 126 | | 0.818677 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.024481 |
| 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.039372 |
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.028278 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.030880 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.198653
Printed all double excitations greater than 0.023175
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3976 %
Double Excitation Contribution (+/-): 0.3358 % / 1.2666 %
||T1||/||T2|| : 7.8362
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 | | -0.814440 |
| 3 1 | 2 4 | 95 | | 0.502705 |
| 3 1 | 3 4 | 96 | | 0.203891 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | 0.030375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.198391
Printed all double excitations greater than 0.025317
*******************************************************************************
--------------------------
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 0.5221268001 14.2077929626
2 0.5266779823 14.3316369320
3 0.7100247403 19.3207560062
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.622440596550561
@@ 4 2 -112.617889414280455
@@ 4 3 -112.434542656330777
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2078 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0913 %
Double Excitation Contribution : 3.9087 %
||T1||/||T2|| : 4.9582
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 | | 0.578079 |
| 2 3 | 2 1 | 113 | | -0.347553 |
| 3 2 | 1 1 | 81 | | -0.578079 |
| 3 2 | 2 1 | 82 | | 0.347553 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.011455 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.011455 |
| 4 2 2 1 | 4 1 1 3 | 159 63 | 14171 | 0.008309 |
| 4 2 2 1 | 9 1 1 3 | 164 63 | 14176 | -0.011371 |
| 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | 0.019559 |
| 4 2 2 1 | 11 1 1 5 | 166 125 | 28190 | 0.011191 |
| 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | -0.014213 |
| 4 2 2 1 | 11 2 1 5 | 166 126 | 28416 | -0.009801 |
| 1 2 3 1 | 5 1 1 3 | 176 63 | 14188 | -0.007981 |
| 1 2 3 1 | 40 1 1 3 | 211 63 | 14223 | -0.008309 |
| 1 2 3 1 | 41 1 1 3 | 212 63 | 14224 | 0.011371 |
| 1 2 3 1 | 45 1 1 3 | 216 63 | 14228 | 0.007981 |
| 1 2 3 1 | 40 1 1 5 | 211 125 | 28235 | -0.019559 |
| 1 2 3 1 | 42 1 1 5 | 213 125 | 28237 | -0.011191 |
| 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | 0.014213 |
| 1 2 3 1 | 42 2 1 5 | 213 126 | 28463 | 0.009801 |
| 3 1 1 2 | 1 1 3 1 | 63 156 | 35093 | 0.008309 |
| 3 1 1 2 | 1 1 5 1 | 125 156 | 35155 | 0.019559 |
| 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | -0.014213 |
| 3 1 1 2 | 1 2 3 1 | 63 157 | 35319 | -0.011371 |
| 3 1 1 2 | 1 3 5 1 | 125 158 | 35607 | 0.011191 |
| 3 1 1 2 | 2 3 5 1 | 126 158 | 35608 | -0.009801 |
| 3 1 1 2 | 1 6 3 1 | 63 161 | 36223 | -0.007981 |
| 3 1 1 2 | 1 20 3 1 | 63 175 | 39387 | 0.008309 |
| 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | 0.019559 |
| 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | -0.014213 |
| 3 1 1 2 | 1 25 3 1 | 63 180 | 40517 | -0.011371 |
| 3 1 1 2 | 1 27 5 1 | 125 182 | 41031 | 0.011191 |
| 3 1 1 2 | 2 27 5 1 | 126 182 | 41032 | -0.009801 |
| 3 1 1 2 | 1 37 3 1 | 63 192 | 43229 | -0.007981 |
| 4 1 1 1 | 7 45 1 3 | 7 155 | 72951 | -0.012859 |
| 4 1 1 1 | 8 45 1 3 | 8 155 | 72952 | 0.009158 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | 78202 | -0.010280 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | -0.010154 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | -0.009140 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.009796 |
| 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | 0.012859 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | 78261 | 0.012550 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | 78264 | -0.011082 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.036657 |
| 4 1 1 1 | 4 28 1 4 | 4 193 | 78344 | 0.018447 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | 0.022903 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | 0.024481 |
| 4 1 1 1 | 10 30 2 4 | 26 195 | 78650 | -0.018916 |
| 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | -0.018576 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | 0.021776 |
| 4 1 1 1 | 9 30 4 4 | 57 195 | 78681 | -0.018916 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | -0.013464 |
| 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | 0.012859 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | 88708 | -0.012550 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | 88711 | 0.011082 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.036657 |
| 4 1 1 1 | 6 46 4 5 | 54 266 | 88760 | -0.018447 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | -0.022903 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | 89041 | -0.012867 |
| 4 1 1 1 | 4 48 4 5 | 52 268 | 89042 | 0.011061 |
| 4 1 1 1 | 6 48 4 5 | 54 268 | 89044 | -0.009158 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | 89045 | 0.008404 |
| 4 1 1 1 | 9 48 4 5 | 57 268 | 89047 | -0.008757 |
| 4 1 1 1 | 2 51 2 5 | 18 271 | 89434 | 0.010525 |
| 4 1 1 1 | 5 55 5 5 | 69 275 | 90053 | -0.009652 |
| 4 1 1 1 | 10 55 5 5 | 74 275 | 90058 | 0.009708 |
| 3 1 2 1 | 30 32 1 4 | 110 197 | 79018 | -0.010525 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | 88649 | 0.010280 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | 0.010154 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.036657 |
| 3 1 2 1 | 5 46 1 5 | 85 266 | 88791 | -0.015742 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | -0.028483 |
| 3 1 2 1 | 9 46 1 5 | 89 266 | 88795 | -0.011611 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.021776 |
| 3 1 2 1 | 27 48 1 5 | 107 268 | 89097 | 0.018916 |
| 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | 0.013464 |
| 2 1 3 1 | 7 44 1 3 | 118 154 | 72920 | 0.012859 |
| 2 1 3 1 | 8 44 1 3 | 119 154 | 72921 | -0.009158 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.036657 |
| 2 1 3 1 | 4 27 1 4 | 115 192 | 78313 | 0.015742 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | 0.028483 |
| 2 1 3 1 | 8 27 1 4 | 119 192 | 78317 | 0.011611 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | 78594 | 0.012867 |
| 2 1 3 1 | 2 29 1 4 | 113 194 | 78595 | -0.011061 |
| 2 1 3 1 | 4 29 1 4 | 115 194 | 78597 | -0.009158 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | 78598 | -0.008404 |
| 2 1 3 1 | 7 29 1 4 | 118 194 | 78600 | 0.008757 |
| 2 1 3 1 | 19 36 1 4 | 130 201 | 79606 | -0.009652 |
| 2 1 3 1 | 24 36 1 4 | 135 201 | 79611 | 0.009708 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | 0.009140 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | -0.009796 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.024481 |
| 2 1 3 1 | 27 48 1 5 | 138 268 | 89128 | 0.018916 |
| 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | 0.018576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.196052
Printed all double excitations greater than 0.007908
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9001 %
Double Excitation Contribution : 6.0999 %
||T1||/||T2|| : 3.9235
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 | | 0.575926 |
| 2 3 | 2 1 | 113 | | -0.341720 |
| 3 2 | 1 1 | 81 | | 0.575926 |
| 3 2 | 2 1 | 82 | | -0.341720 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.075954 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.059156 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.059156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.193804
Printed all double excitations greater than 0.049396
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2581 %
Double Excitation Contribution : 5.7419 %
||T1||/||T2|| : 4.0516
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 | | 0.342613 |
| 2 3 | 2 1 | 113 | | 0.568953 |
| 3 2 | 1 1 | 81 | | 0.342618 |
| 3 2 | 2 1 | 82 | | 0.568961 |
| 4 1 | 1 5 | 65 | | -0.204163 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | 0.080091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.194173
Printed all double excitations greater than 0.047925
*******************************************************************************
--------------------------
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 0.4924930244 13.4014169082
2 0.5160153433 14.0414917651
3 0.7060117976 19.2115582803
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.652074372185524
@@ 4 2 -112.628552053292012
@@ 4 3 -112.438555599041706
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0077 %
Double Excitation Contribution (+/-): 0.1696 % / 0.8227 %
||T1||/||T2|| : 9.9888
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 | | 0.573781 |
| 2 3 | 2 1 | 113 | | -0.359295 |
| 3 2 | 1 1 | 81 | | 0.573781 |
| 3 2 | 2 1 | 82 | | -0.359295 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.004891 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.004891 |
| 4 2 2 1 | 9 1 1 3 | 164 63 | (-) 14176 | -0.004443 |
| 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | -0.005672 |
| 4 2 2 1 | 5 1 1 5 | 160 125 | (-) 28184 | 0.004870 |
| 4 2 2 1 | 2 2 1 5 | 157 126 | (-) 28407 | 0.005398 |
| 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | 0.004439 |
| 1 2 3 1 | 40 1 1 3 | 211 63 | (-) 14223 | -0.004189 |
| 1 2 3 1 | 41 1 1 3 | 212 63 | (-) 14224 | 0.005632 |
| 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | -0.009186 |
| 1 2 3 1 | 42 1 1 5 | 213 125 | (-) 28237 | -0.005589 |
| 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | 0.006636 |
| 1 2 3 1 | 42 2 1 5 | 213 126 | (-) 28463 | 0.004876 |
| 3 1 1 2 | 1 1 3 1 | 63 156 | (-) 35093 | 0.004189 |
| 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.009186 |
| 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | -0.006636 |
| 3 1 1 2 | 1 2 3 1 | 63 157 | (-) 35319 | -0.005632 |
| 3 1 1 2 | 1 3 5 1 | 125 158 | (-) 35607 | 0.005589 |
| 3 1 1 2 | 2 3 5 1 | 126 158 | (-) 35608 | -0.004876 |
| 3 1 1 2 | 2 18 5 1 | 126 173 | (-) 38998 | -0.005398 |
| 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | -0.005672 |
| 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | 0.004439 |
| 3 1 1 2 | 1 21 5 1 | 125 176 | (-) 39675 | -0.004870 |
| 3 1 1 2 | 1 25 3 1 | 63 180 | (-) 40517 | -0.004443 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | 0.004440 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | -0.005093 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | -0.004897 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | -0.005063 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | 0.004750 |
| 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | 0.006260 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | -0.007093 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | 0.006290 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | 0.004232 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | -0.005343 |
| 4 1 1 1 | 4 27 5 4 | 68 192 | (+) 78266 | 0.004104 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.012668 |
| 4 1 1 1 | 4 28 1 4 | 4 193 | (-) 78344 | 0.006005 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | -0.007063 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | 0.009961 |
| 4 1 1 1 | 6 28 1 4 | 6 193 | (+) 78346 | 0.004439 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.011227 |
| 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | -0.007242 |
| 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | -0.008674 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.009199 |
| 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | -0.008850 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | -0.006847 |
| 4 1 1 1 | 10 37 5 4 | 74 202 | (-) 79692 | -0.003996 |
| 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | -0.006260 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | -0.007093 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | 0.006290 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | 0.004232 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | -0.005343 |
| 4 1 1 1 | 7 46 1 5 | 7 266 | (+) 88713 | 0.004104 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.012668 |
| 4 1 1 1 | 6 46 4 5 | 54 266 | (-) 88760 | 0.006005 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | 0.009961 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | -0.004597 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | 0.006851 |
| 4 1 1 1 | 4 48 4 5 | 52 268 | (-) 89042 | -0.005925 |
| 4 1 1 1 | 6 48 4 5 | 54 268 | (-) 89044 | 0.004483 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | 0.004837 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | (-) 89045 | -0.004470 |
| 4 1 1 1 | 9 48 4 5 | 57 268 | (-) 89047 | 0.004582 |
| 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | 0.007063 |
| 4 1 1 1 | 6 53 5 5 | 70 273 | (+) 89770 | -0.004439 |
| 4 1 1 1 | 5 55 5 5 | 69 275 | (-) 90053 | 0.005070 |
| 4 1 1 1 | 10 55 5 5 | 74 275 | (-) 90058 | -0.005009 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | 0.004440 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | -0.005093 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | -0.004897 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.017632 |
| 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | 0.006883 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | 0.014533 |
| 3 1 2 1 | 7 46 1 5 | 87 266 | (-) 88793 | -0.004005 |
| 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | 0.005396 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.009199 |
| 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | -0.008850 |
| 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | -0.006847 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.017632 |
| 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | 0.006883 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | 0.014533 |
| 2 1 3 1 | 6 27 1 4 | 117 192 | (-) 78315 | -0.004005 |
| 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | 0.005396 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | -0.004597 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | 0.006851 |
| 2 1 3 1 | 2 29 1 4 | 113 194 | (-) 78595 | -0.005925 |
| 2 1 3 1 | 4 29 1 4 | 115 194 | (-) 78597 | -0.004483 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | 0.004837 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | (-) 78598 | -0.004470 |
| 2 1 3 1 | 7 29 1 4 | 118 194 | (-) 78600 | 0.004582 |
| 2 1 3 1 | 19 36 1 4 | 130 201 | (-) 79606 | -0.005070 |
| 2 1 3 1 | 24 36 1 4 | 135 201 | (-) 79611 | 0.005009 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | -0.005063 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | 0.004750 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.011227 |
| 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | -0.007242 |
| 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | -0.008674 |
| 2 1 3 1 | 13 55 1 5 | 124 275 | (-) 90108 | 0.003996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.199005
Printed all double excitations greater than 0.003985
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3174 %
Double Excitation Contribution (+/-): 0.1937 % / 1.4889 %
||T1||/||T2|| : 7.6440
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 | | -0.584380 |
| 2 3 | 2 1 | 113 | | 0.351239 |
| 3 2 | 1 1 | 81 | | 0.584380 |
| 3 2 | 2 1 | 82 | | -0.351239 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.038784 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.030304 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.030304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.198310
Printed all double excitations greater than 0.025943
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3677 %
Double Excitation Contribution (+/-): 0.2898 % / 1.3425 %
||T1||/||T2|| : 7.7629
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 | | 0.358532 |
| 2 3 | 2 1 | 113 | | 0.588577 |
| 3 2 | 1 1 | 81 | | 0.358535 |
| 3 2 | 2 1 | 82 | | 0.588583 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.029815 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.029815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.198361
Printed all double excitations greater than 0.025552
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 : -113.1445673966054386
Iter. 1: Coupled cluster CC3 energy : -113.1599858991535683
Iter. 2: Coupled cluster CC3 energy : -113.1595438305289605
Iter. 3: Coupled cluster CC3 energy : -113.1599398567449413
Iter. 4: Coupled cluster CC3 energy : -113.1600265202242639
Iter. 5: Coupled cluster CC3 energy : -113.1600138805799958
Iter. 6: Coupled cluster CC3 energy : -113.1600156843580152
Iter. 7: Coupled cluster CC3 energy : -113.1600158293579028
Iter. 8: Coupled cluster CC3 energy : -113.1600158078398124
Iter. 9: Coupled cluster CC3 energy : -113.1600157823044412
Iter. 10: Coupled cluster CC3 energy : -113.1600157825825619
CC3 energy converged to within 0.10D-07 is -113.160015782583
Final 2-norm of the CC vector function: 2.24237982D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.7037824100
Total RSTAR energy: -113.1445673966
Total CC3 energy: -113.1600157826
+--------------------------------------------+
! 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= 0.526678
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4579975017 12.4627459848
2 0.4966797356 13.5153431134
3 0.5236246729 14.2485521567
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.702018280924605
@@ 1 2 -112.663336047031592
@@ 1 3 -112.636391109660167
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1078 %
Double Excitation Contribution : 6.8922 %
||T1||/||T2|| : 3.6755
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 | | 0.948671 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.076696 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.076382 |
| 1 1 1 1 | 7 1 5 5 | 227 221 | 25872 | -0.057536 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.094341 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.094341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.192985
Printed all double excitations greater than 0.052506
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6003 %
Double Excitation Contribution : 5.3997 %
||T1||/||T2|| : 4.1856
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 | | 0.952941 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.063573 |
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.098644 |
| 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | -0.069524 |
| 2 1 2 1 | 2 2 1 5 | 277 222 | 38448 | 0.062154 |
| 3 1 3 1 | 2 2 1 5 | 308 222 | 47500 | 0.062154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.194525
Printed all double excitations greater than 0.046475
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3002 %
Double Excitation Contribution : 6.6998 %
||T1||/||T2|| : 3.7317
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 | | 0.575731 |
| 2 2 | 2 1 | 277 | | -0.337333 |
| 3 3 | 1 1 | 307 | | -0.575731 |
| 3 3 | 2 1 | 308 | | 0.337333 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.054228 |
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | 0.054228 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | 0.074102 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | -0.074102 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9526
Printed all single excitations greater than 0.193184
Printed all double excitations greater than 0.051768
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= 0.523625
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.458004 12.462931
2 0.496687 13.515536
3 0.523628 14.248653
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.636387390676177
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1079 %
Double Excitation Contribution : 6.8921 %
||T1||/||T2|| : 3.6755
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 | | 0.948671 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.076696 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.076379 |
| 1 1 1 1 | 7 1 5 5 | 227 221 | 25872 | -0.057536 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.094341 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.094341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.192985
Printed all double excitations greater than 0.052506
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6012 %
Double Excitation Contribution : 5.3988 %
||T1||/||T2|| : 4.1860
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 | | 0.952946 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.063564 |
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.098635 |
| 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | -0.069521 |
| 2 1 2 1 | 2 2 1 5 | 277 222 | 38448 | 0.062145 |
| 3 1 3 1 | 2 2 1 5 | 308 222 | 47500 | 0.062145 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.194526
Printed all double excitations greater than 0.046471
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3002 %
Double Excitation Contribution : 6.6998 %
||T1||/||T2|| : 3.7317
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 | | 0.575731 |
| 2 2 | 2 1 | 277 | | -0.337333 |
| 3 3 | 1 1 | 307 | | -0.575731 |
| 3 3 | 2 1 | 308 | | 0.337333 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.054228 |
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | 0.054228 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | 0.074102 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | -0.074102 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9526
Printed all single excitations greater than 0.193184
Printed all double excitations greater than 0.051768
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= 0.496687
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.458095 12.465409
2 0.496748 13.517211
Converged root to diff. -0.000062 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.663267399937894
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1232 %
Double Excitation Contribution : 6.8768 %
||T1||/||T2|| : 3.6799
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 | | 0.948753 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.076520 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.076293 |
| 1 1 1 1 | 7 1 5 5 | 227 221 | 25872 | -0.057515 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.094210 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.094210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.193001
Printed all double excitations greater than 0.052447
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6100 %
Double Excitation Contribution : 5.3900 %
||T1||/||T2|| : 4.1896
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 | | 0.952984 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.063492 |
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.098552 |
| 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | -0.069508 |
| 2 1 2 1 | 2 2 1 5 | 277 222 | 38448 | 0.062056 |
| 3 1 3 1 | 2 2 1 5 | 308 222 | 47500 | 0.062056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.194535
Printed all double excitations greater than 0.046433
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.458095
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.458218 12.468743
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.458218
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.458218 12.468736
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 -112.701798139873645
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1430 %
Double Excitation Contribution : 6.8570 %
||T1||/||T2|| : 3.6856
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 | | 0.948848 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.076304 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.076173 |
| 1 1 1 1 | 7 1 5 5 | 227 221 | 25872 | -0.057492 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.094043 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.094043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.193021
Printed all double excitations greater than 0.052372
--------------------------
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= 0.473348
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4286572444 11.6643569718
2 0.4570651470 12.4373753252
3 0.4695548330 12.7772369695
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.731358538182576
@@ 1 2 -112.702950635539267
@@ 1 3 -112.690460949541233
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5519 %
Double Excitation Contribution (+/-): 0.2630 % / 1.1851 %
||T1||/||T2|| : 8.2496
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 | | 0.856679 |
| 1 1 | 2 5 | 222 | | -0.446894 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.039662 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.039662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.198547
Printed all double excitations greater than 0.024068
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8976 %
Double Excitation Contribution (+/-): 0.3661 % / 0.7363 %
||T1||/||T2|| : 9.4717
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 | | 0.320664 |
| 1 1 | 2 5 | 222 | | 0.418470 |
| 2 2 | 1 1 | 276 | | -0.468513 |
| 2 2 | 2 1 | 277 | | 0.302570 |
| 3 3 | 1 1 | 307 | | -0.468513 |
| 3 3 | 2 1 | 308 | | 0.302570 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.027446 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.023569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9494
Printed all single excitations greater than 0.198895
Printed all double excitations greater than 0.020999
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5833 %
Double Excitation Contribution (+/-): 0.2747 % / 1.1420 %
||T1||/||T2|| : 8.3419
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 | | 0.296822 |
| 1 1 | 2 5 | 222 | | 0.753126 |
| 2 2 | 1 1 | 276 | | 0.321965 |
| 3 3 | 1 1 | 307 | | 0.321967 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.038397 |
| 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | -0.025085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9299
Printed all single excitations greater than 0.198578
Printed all double excitations greater than 0.023805
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= 0.469555
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.428662 11.664492
2 0.457064 12.437339
3 0.469557 12.777282
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.690459279528028
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5519 %
Double Excitation Contribution (+/-): 0.2630 % / 1.1851 %
||T1||/||T2|| : 8.2496
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 | | 0.856677 |
| 1 1 | 2 5 | 222 | | -0.446893 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.039662 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.039662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.198547
Printed all double excitations greater than 0.024068
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8976 %
Double Excitation Contribution (+/-): 0.3661 % / 0.7362 %
||T1||/||T2|| : 9.4718
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 | | 0.320653 |
| 1 1 | 2 5 | 222 | | 0.418335 |
| 2 2 | 1 1 | 276 | | -0.468559 |
| 2 2 | 2 1 | 277 | | 0.302595 |
| 3 3 | 1 1 | 307 | | -0.468559 |
| 3 3 | 2 1 | 308 | | 0.302596 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.027441 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.023571 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9494
Printed all single excitations greater than 0.198895
Printed all double excitations greater than 0.020999
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5832 %
Double Excitation Contribution (+/-): 0.2746 % / 1.1421 %
||T1||/||T2|| : 8.3417
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 | | 0.296889 |
| 1 1 | 2 5 | 222 | | 0.753227 |
| 2 2 | 1 1 | 276 | | 0.321861 |
| 3 3 | 1 1 | 307 | | 0.321863 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.038403 |
| 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | -0.025088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9299
Printed all single excitations greater than 0.198578
Printed all double excitations greater than 0.023806
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= 0.457064
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.428678 11.664934
2 0.457059 12.437219
Converged root to diff. 0.000004 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.702956396380117
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5519 %
Double Excitation Contribution (+/-): 0.2630 % / 1.1851 %
||T1||/||T2|| : 8.2496
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 | | 0.856658 |
| 1 1 | 2 5 | 222 | | -0.446918 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.039661 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.039661 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.198547
Printed all double excitations greater than 0.024067
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8976 %
Double Excitation Contribution (+/-): 0.3661 % / 0.7363 %
||T1||/||T2|| : 9.4715
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 | | 0.320769 |
| 1 1 | 2 5 | 222 | | 0.418275 |
| 2 2 | 1 1 | 276 | | -0.468552 |
| 2 2 | 2 1 | 277 | | 0.302585 |
| 3 3 | 1 1 | 307 | | -0.468553 |
| 3 3 | 2 1 | 308 | | 0.302586 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.027444 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.023571 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9494
Printed all single excitations greater than 0.198895
Printed all double excitations greater than 0.020999
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.428678
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.428771 11.667444
Converged root to diff. -0.000092 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.731245095165065
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5551 %
Double Excitation Contribution (+/-): 0.2623 % / 1.1826 %
||T1||/||T2|| : 8.2589
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 | | 0.856680 |
| 1 1 | 2 5 | 222 | | -0.446907 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.039607 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.039607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.198550
Printed all double excitations greater than 0.024041
*******************************************************************************
--------------------------
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= 0.592296
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3767445630 10.2517410516
2 0.5192667600 14.1299673152
3 0.5880604441 16.0019386830
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.783271219628247
@@ 2 2 -112.640749022533342
@@ 2 3 -112.571955338484628
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4922 %
Double Excitation Contribution : 6.5078 %
||T1||/||T2|| : 3.7903
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 | | 0.885636 |
| 2 1 | 2 5 | 126 | | -0.330484 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.074300 |
| 2 1 1 1 | 29 22 1 4 | 29 187 | 42065 | 0.068260 |
| 2 1 1 1 | 29 22 2 4 | 60 187 | 42096 | 0.058805 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.062887 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.060911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.193383
Printed all double excitations greater than 0.051021
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1300 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2445 %
Double Excitation Contribution : 5.7555 %
||T1||/||T2|| : 4.0466
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 | | 0.348492 |
| 2 1 | 2 5 | 126 | | 0.881452 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | 0.075922 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.065345 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.096392 |
| 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | -0.056469 |
| 1 1 2 1 | 16 23 1 4 | 171 188 | 42433 | 0.055488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.194159
Printed all double excitations greater than 0.047981
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1983 %
Double Excitation Contribution : 9.8017 %
||T1||/||T2|| : 3.0335
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 | | 0.813278 |
| 2 1 | 2 4 | 95 | | -0.406099 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.079006 |
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.068369 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.103463 |
| 1 1 2 1 | 49 30 1 3 | 204 140 | 31618 | -0.065363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9232
Printed all single excitations greater than 0.189946
Printed all double excitations greater than 0.062615
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= 0.588060
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.376755 10.252022
2 0.519277 14.130237
3 0.588067 16.002107
Converged root to diff. -0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.571949145735616
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4923 %
Double Excitation Contribution : 6.5077 %
||T1||/||T2|| : 3.7903
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 | | 0.885630 |
| 2 1 | 2 5 | 126 | | -0.330493 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.074300 |
| 2 1 1 1 | 29 22 1 4 | 29 187 | 42065 | 0.068260 |
| 2 1 1 1 | 29 22 2 4 | 60 187 | 42096 | 0.058804 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.062887 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.060909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.193383
Printed all double excitations greater than 0.051021
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2446 %
Double Excitation Contribution : 5.7554 %
||T1||/||T2|| : 4.0466
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 | | 0.348493 |
| 2 1 | 2 5 | 126 | | 0.881451 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | 0.075922 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.065345 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.096393 |
| 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | -0.056470 |
| 1 1 2 1 | 16 23 1 4 | 171 188 | 42433 | 0.055488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.194159
Printed all double excitations greater than 0.047981
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2024 %
Double Excitation Contribution : 9.7976 %
||T1||/||T2|| : 3.0342
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 | | 0.813296 |
| 2 1 | 2 4 | 95 | | -0.406106 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.078972 |
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.068356 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.103425 |
| 1 1 2 1 | 49 30 1 3 | 204 140 | 31618 | -0.065344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9232
Printed all single excitations greater than 0.189950
Printed all double excitations greater than 0.062602
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= 0.519277
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.376940 10.257061
2 0.519467 14.135406
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= 0.519467
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.376940 10.257049
2 0.519466 14.135395
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 -112.640549555761964
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5199 %
Double Excitation Contribution : 6.4801 %
||T1||/||T2|| : 3.7989
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 | | 0.885666 |
| 2 1 | 2 5 | 126 | | -0.330711 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.074105 |
| 2 1 1 1 | 29 22 1 4 | 29 187 | 42065 | 0.068056 |
| 2 1 1 1 | 29 22 2 4 | 60 187 | 42096 | 0.058596 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.062573 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.060755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.193411
Printed all double excitations greater than 0.050912
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2770 %
Double Excitation Contribution : 5.7230 %
||T1||/||T2|| : 4.0587
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 | | 0.348714 |
| 2 1 | 2 5 | 126 | | 0.881506 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | 0.075690 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.064939 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.096025 |
| 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | -0.056419 |
| 1 1 2 1 | 16 23 1 4 | 171 188 | 42433 | 0.055309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.194193
Printed all double excitations greater than 0.047845
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.376940
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.377295 10.266723
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.377295
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.377294 10.266703
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.782721392945888
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5714 %
Double Excitation Contribution : 6.4286 %
||T1||/||T2|| : 3.8152
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 | | 0.885771 |
| 2 1 | 2 5 | 126 | | -0.331019 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.073706 |
| 2 1 1 1 | 29 22 1 4 | 29 187 | 42065 | 0.067668 |
| 2 1 1 1 | 29 22 2 4 | 60 187 | 42096 | 0.058229 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.062056 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.060485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.193465
Printed all double excitations greater than 0.050709
*******************************************************************************
--------------------------
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= 0.544528
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2913326985 7.9275659908
2 0.5000180911 13.6061843881
3 0.5428469013 14.7716155977
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.868683084119695
@@ 2 2 -112.659997691512089
@@ 2 3 -112.617168881311343
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9681 %
Double Excitation Contribution (+/-): 0.1659 % / 0.8660 %
||T1||/||T2|| : 9.7933
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 | | 0.824982 |
| 2 1 | 2 5 | 126 | | -0.513183 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.022666 |
| 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.026352 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.022640 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.023384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.198965
Printed all double excitations greater than 0.020316
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3261 %
Double Excitation Contribution (+/-): 0.2587 % / 1.4152 %
||T1||/||T2|| : 7.6642
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 | | 0.525250 |
| 2 1 | 2 5 | 126 | | 0.821669 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.046450 |
| 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.028284 |
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.032651 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.033762 |
| 1 1 2 1 | 16 23 1 4 | 171 188 | (-) 42433 | -0.026316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.198319
Printed all double excitations greater than 0.025876
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7716 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7444 %
Double Excitation Contribution (+/-): 0.4805 % / 1.7751 %
||T1||/||T2|| : 6.5828
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 | | -0.811852 |
| 2 1 | 2 4 | 95 | | 0.499752 |
| 2 1 | 3 4 | 96 | | 0.207337 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.039623 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | 0.030712 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.197731
Printed all double excitations greater than 0.030038
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= 0.542847
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291335 7.927636
2 0.500020 13.606232
3 0.542840 14.771440
Converged root to diff. 0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.617175320191834
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9681 %
Double Excitation Contribution (+/-): 0.1659 % / 0.8660 %
||T1||/||T2|| : 9.7933
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 | | 0.824981 |
| 2 1 | 2 5 | 126 | | -0.513184 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.022666 |
| 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.026352 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.022640 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.023384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.198965
Printed all double excitations greater than 0.020316
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3261 %
Double Excitation Contribution (+/-): 0.2587 % / 1.4152 %
||T1||/||T2|| : 7.6642
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 | | 0.525249 |
| 2 1 | 2 5 | 126 | | 0.821670 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.046450 |
| 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.028284 |
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.032651 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.033762 |
| 1 1 2 1 | 16 23 1 4 | 171 188 | (-) 42433 | -0.026316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.198319
Printed all double excitations greater than 0.025876
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7444 %
Double Excitation Contribution (+/-): 0.4805 % / 1.7751 %
||T1||/||T2|| : 6.5828
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 | | -0.811852 |
| 2 1 | 2 4 | 95 | | 0.499752 |
| 2 1 | 3 4 | 96 | | 0.207336 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.039623 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | 0.030711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.197731
Printed all double excitations greater than 0.030038
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= 0.500020
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291431 7.930254
2 0.500128 13.609184
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= 0.500128
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291431 7.930250
2 0.500128 13.609181
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 -112.659887584830855
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9698 %
Double Excitation Contribution (+/-): 0.1657 % / 0.8646 %
||T1||/||T2|| : 9.8013
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 | | 0.824952 |
| 2 1 | 2 5 | 126 | | -0.513243 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.022644 |
| 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.026317 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.022595 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.023354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.198967
Printed all double excitations greater than 0.020300
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3303 %
Double Excitation Contribution (+/-): 0.2580 % / 1.4117 %
||T1||/||T2|| : 7.6740
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 | | 0.525281 |
| 2 1 | 2 5 | 126 | | 0.821675 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.046380 |
| 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.028237 |
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.032590 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.033720 |
| 1 1 2 1 | 16 23 1 4 | 171 188 | (-) 42433 | -0.026275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.198323
Printed all double excitations greater than 0.025844
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.291431
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291868 7.942140
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.291868
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291868 7.942124
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.868148074717496
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9799 %
Double Excitation Contribution (+/-): 0.1645 % / 0.8557 %
||T1||/||T2|| : 9.8502
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 | | 0.824847 |
| 2 1 | 2 5 | 126 | | -0.513460 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.022468 |
| 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.026088 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.022354 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.023204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.198977
Printed all double excitations greater than 0.020200
*******************************************************************************
--------------------------
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= 0.592296
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3767445630 10.2517410516
2 0.5192667600 14.1299673152
3 0.5880604441 16.0019386830
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.783271219628261
@@ 3 2 -112.640749022533200
@@ 3 3 -112.571955338484628
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4922 %
Double Excitation Contribution : 6.5078 %
||T1||/||T2|| : 3.7903
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 | | 0.885636 |
| 3 1 | 2 5 | 126 | | -0.330484 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 22 1 4 | 29 187 | 42065 | 0.058805 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.074300 |
| 3 1 1 1 | 29 22 2 4 | 60 187 | 42096 | 0.068260 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.062887 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.060911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.193383
Printed all double excitations greater than 0.051021
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1300 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2445 %
Double Excitation Contribution : 5.7555 %
||T1||/||T2|| : 4.0466
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 | | 0.348492 |
| 3 1 | 2 5 | 126 | | 0.881452 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 16 23 5 4 | 140 188 | 42402 | 0.055488 |
| 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | 0.075922 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.065345 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.096392 |
| 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | -0.056469 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.194159
Printed all double excitations greater than 0.047981
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1983 %
Double Excitation Contribution : 9.8017 %
||T1||/||T2|| : 3.0335
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 | | 0.813278 |
| 3 1 | 2 4 | 95 | | -0.406099 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.103463 |
| 3 1 1 1 | 9 31 1 3 | 9 141 | 31649 | -0.065363 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.068369 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.079006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9232
Printed all single excitations greater than 0.189946
Printed all double excitations greater than 0.062615
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= 0.588060
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.376755 10.252022
2 0.519277 14.130237
3 0.588067 16.002107
Converged root to diff. -0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.571949145735616
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4923 %
Double Excitation Contribution : 6.5077 %
||T1||/||T2|| : 3.7903
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 | | 0.885630 |
| 3 1 | 2 5 | 126 | | -0.330493 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 22 1 4 | 29 187 | 42065 | 0.058804 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.074300 |
| 3 1 1 1 | 29 22 2 4 | 60 187 | 42096 | 0.068260 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.062887 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.060909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.193383
Printed all double excitations greater than 0.051021
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2446 %
Double Excitation Contribution : 5.7554 %
||T1||/||T2|| : 4.0466
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 | | 0.348493 |
| 3 1 | 2 5 | 126 | | 0.881451 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 16 23 5 4 | 140 188 | 42402 | 0.055488 |
| 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | 0.075922 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.065345 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.096393 |
| 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | -0.056470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.194159
Printed all double excitations greater than 0.047981
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2024 %
Double Excitation Contribution : 9.7976 %
||T1||/||T2|| : 3.0342
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 | | 0.813296 |
| 3 1 | 2 4 | 95 | | -0.406106 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.103425 |
| 3 1 1 1 | 9 31 1 3 | 9 141 | 31649 | -0.065344 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.068356 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.078972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9232
Printed all single excitations greater than 0.189950
Printed all double excitations greater than 0.062602
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= 0.519277
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.376940 10.257061
2 0.519467 14.135406
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= 0.519467
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.376940 10.257049
2 0.519466 14.135395
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 -112.640549555761822
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5199 %
Double Excitation Contribution : 6.4801 %
||T1||/||T2|| : 3.7989
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 | | 0.885666 |
| 3 1 | 2 5 | 126 | | -0.330711 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 22 1 4 | 29 187 | 42065 | 0.058596 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.074105 |
| 3 1 1 1 | 29 22 2 4 | 60 187 | 42096 | 0.068056 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.062573 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.060755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.193411
Printed all double excitations greater than 0.050912
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2770 %
Double Excitation Contribution : 5.7230 %
||T1||/||T2|| : 4.0587
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 | | 0.348714 |
| 3 1 | 2 5 | 126 | | 0.881506 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 16 23 5 4 | 140 188 | 42402 | 0.055309 |
| 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | 0.075690 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.064939 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.096025 |
| 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | -0.056419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.194193
Printed all double excitations greater than 0.047845
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.376940
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.377295 10.266723
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.377295
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.377294 10.266703
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.782721392945916
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5714 %
Double Excitation Contribution : 6.4286 %
||T1||/||T2|| : 3.8152
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 | | 0.885771 |
| 3 1 | 2 5 | 126 | | -0.331019 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 22 1 4 | 29 187 | 42065 | 0.058229 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.073706 |
| 3 1 1 1 | 29 22 2 4 | 60 187 | 42096 | 0.067668 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.062056 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.060485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.193465
Printed all double excitations greater than 0.050709
*******************************************************************************
--------------------------
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= 0.544528
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2913326985 7.9275659908
2 0.5000180911 13.6061843881
3 0.5428469013 14.7716155977
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.868683084119695
@@ 3 2 -112.659997691511975
@@ 3 3 -112.617168881311343
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9681 %
Double Excitation Contribution (+/-): 0.1659 % / 0.8660 %
||T1||/||T2|| : 9.7933
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 | | 0.824982 |
| 3 1 | 2 5 | 126 | | -0.513183 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.022666 |
| 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.026352 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.022640 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.023384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.198965
Printed all double excitations greater than 0.020316
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3261 %
Double Excitation Contribution (+/-): 0.2587 % / 1.4152 %
||T1||/||T2|| : 7.6642
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 | | 0.525250 |
| 3 1 | 2 5 | 126 | | 0.821669 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.028284 |
| 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.046450 |
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.032651 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.033762 |
| 3 1 1 1 | 16 23 5 4 | 140 188 | (-) 42402 | -0.026316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.198319
Printed all double excitations greater than 0.025876
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7716 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7444 %
Double Excitation Contribution (+/-): 0.4805 % / 1.7751 %
||T1||/||T2|| : 6.5828
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 | | -0.811852 |
| 3 1 | 2 4 | 95 | | 0.499752 |
| 3 1 | 3 4 | 96 | | 0.207337 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.030712 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | 0.039623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.197731
Printed all double excitations greater than 0.030038
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= 0.542847
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291335 7.927636
2 0.500020 13.606232
3 0.542840 14.771440
Converged root to diff. 0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.617175320191834
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9681 %
Double Excitation Contribution (+/-): 0.1659 % / 0.8660 %
||T1||/||T2|| : 9.7933
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 | | 0.824981 |
| 3 1 | 2 5 | 126 | | -0.513184 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.022666 |
| 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.026352 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.022640 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.023384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.198965
Printed all double excitations greater than 0.020316
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3261 %
Double Excitation Contribution (+/-): 0.2587 % / 1.4152 %
||T1||/||T2|| : 7.6642
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 | | 0.525249 |
| 3 1 | 2 5 | 126 | | 0.821670 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.028284 |
| 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.046450 |
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.032651 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.033762 |
| 3 1 1 1 | 16 23 5 4 | 140 188 | (-) 42402 | -0.026316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.198319
Printed all double excitations greater than 0.025876
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7444 %
Double Excitation Contribution (+/-): 0.4805 % / 1.7751 %
||T1||/||T2|| : 6.5828
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 | | -0.811852 |
| 3 1 | 2 4 | 95 | | 0.499752 |
| 3 1 | 3 4 | 96 | | 0.207336 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.030711 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | 0.039623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.197731
Printed all double excitations greater than 0.030038
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= 0.500020
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291431 7.930254
2 0.500128 13.609184
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= 0.500128
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291431 7.930250
2 0.500128 13.609181
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 -112.659887584830756
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9698 %
Double Excitation Contribution (+/-): 0.1657 % / 0.8646 %
||T1||/||T2|| : 9.8013
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 | | 0.824952 |
| 3 1 | 2 5 | 126 | | -0.513243 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.022644 |
| 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.026317 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.022595 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.023354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.198967
Printed all double excitations greater than 0.020300
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3303 %
Double Excitation Contribution (+/-): 0.2580 % / 1.4117 %
||T1||/||T2|| : 7.6740
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 | | 0.525281 |
| 3 1 | 2 5 | 126 | | 0.821675 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.028237 |
| 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.046380 |
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.032590 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.033720 |
| 3 1 1 1 | 16 23 5 4 | 140 188 | (-) 42402 | -0.026275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.198323
Printed all double excitations greater than 0.025844
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.291431
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291868 7.942140
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.291868
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291868 7.942124
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.868148074717496
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9799 %
Double Excitation Contribution (+/-): 0.1645 % / 0.8557 %
||T1||/||T2|| : 9.8502
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 | | 0.824847 |
| 3 1 | 2 5 | 126 | | -0.513460 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.022468 |
| 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.026088 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.022354 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.023204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.198977
Printed all double excitations greater than 0.020200
*******************************************************************************
--------------------------
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= 0.710025
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5200793200 14.1520781954
2 0.5232266763 14.2377221190
3 0.7056790315 19.2025032546
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.639936462611459
@@ 4 2 -112.636789106236236
@@ 4 3 -112.454336751100072
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1644 %
Double Excitation Contribution : 4.8356 %
||T1||/||T2|| : 4.4362
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 | | 0.576974 |
| 2 3 | 2 1 | 113 | | -0.342958 |
| 3 2 | 1 1 | 81 | | -0.576974 |
| 3 2 | 2 1 | 82 | | 0.342958 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.044242 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.044242 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.044242 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.044242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9533
Printed all single excitations greater than 0.195104
Printed all double excitations greater than 0.043980
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9489 %
Double Excitation Contribution : 8.0511 %
||T1||/||T2|| : 3.3794
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 | | 0.571579 |
| 2 3 | 2 1 | 113 | | -0.334733 |
| 3 2 | 1 1 | 81 | | 0.571579 |
| 3 2 | 2 1 | 82 | | -0.334733 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.101753 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.074770 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.074770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9482
Printed all single excitations greater than 0.191780
Printed all double excitations greater than 0.056749
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0572 %
Double Excitation Contribution : 8.9428 %
||T1||/||T2|| : 3.1910
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 | | 0.341846 |
| 2 3 | 2 1 | 113 | | 0.537438 |
| 3 2 | 1 1 | 81 | | 0.341845 |
| 3 2 | 2 1 | 82 | | 0.537437 |
| 4 1 | 1 5 | 65 | | -0.285338 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.074020 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.074020 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | 0.109031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.190848
Printed all double excitations greater than 0.059809
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= 0.705679
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.520087 14.152282
2 0.523235 14.237953
3 0.705687 19.202710
Converged root to diff. -0.000008 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.454329155795833
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1657 %
Double Excitation Contribution : 4.8343 %
||T1||/||T2|| : 4.4368
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 | | 0.576982 |
| 2 3 | 2 1 | 113 | | -0.342953 |
| 3 2 | 1 1 | 81 | | -0.576982 |
| 3 2 | 2 1 | 82 | | 0.342953 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.044234 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.044234 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.044234 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.044234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9534
Printed all single excitations greater than 0.195106
Printed all double excitations greater than 0.043974
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9489 %
Double Excitation Contribution : 8.0511 %
||T1||/||T2|| : 3.3795
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 | | 0.571583 |
| 2 3 | 2 1 | 113 | | -0.334727 |
| 3 2 | 1 1 | 81 | | 0.571583 |
| 3 2 | 2 1 | 82 | | -0.334727 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.101752 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.074769 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.074769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9482
Printed all single excitations greater than 0.191780
Printed all double excitations greater than 0.056749
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0602 %
Double Excitation Contribution : 8.9398 %
||T1||/||T2|| : 3.1915
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 | | 0.341836 |
| 2 3 | 2 1 | 113 | | 0.537458 |
| 3 2 | 1 1 | 81 | | 0.341835 |
| 3 2 | 2 1 | 82 | | 0.537458 |
| 4 1 | 1 5 | 65 | | -0.285337 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.074010 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.074009 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | 0.109020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.190851
Printed all double excitations greater than 0.059799
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= 0.523235
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.520324 14.158738
2 0.523631 14.248734
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= 0.523631
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.520324 14.158728
2 0.523631 14.248716
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -112.636385089791261
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2247 %
Double Excitation Contribution : 4.7753 %
||T1||/||T2|| : 4.4656
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 | | 0.577163 |
| 2 3 | 2 1 | 113 | | -0.343115 |
| 3 2 | 1 1 | 81 | | -0.577163 |
| 3 2 | 2 1 | 82 | | 0.343115 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.011945 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.011945 |
| 4 2 2 1 | 4 1 1 3 | 159 63 | 14171 | 0.009133 |
| 4 2 2 1 | 9 1 1 3 | 164 63 | 14176 | -0.012076 |
| 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | 0.022075 |
| 4 2 2 1 | 11 1 1 5 | 166 125 | 28190 | 0.011868 |
| 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | -0.015855 |
| 4 2 2 1 | 11 2 1 5 | 166 126 | 28416 | -0.010335 |
| 1 2 3 1 | 40 1 1 3 | 211 63 | 14223 | -0.009133 |
| 1 2 3 1 | 41 1 1 3 | 212 63 | 14224 | 0.012076 |
| 1 2 3 1 | 40 1 1 5 | 211 125 | 28235 | -0.022075 |
| 1 2 3 1 | 42 1 1 5 | 213 125 | 28237 | -0.011868 |
| 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | 0.015855 |
| 1 2 3 1 | 42 2 1 5 | 213 126 | 28463 | 0.010335 |
| 3 1 1 2 | 1 1 3 1 | 63 156 | 35093 | 0.009133 |
| 3 1 1 2 | 1 1 5 1 | 125 156 | 35155 | 0.022075 |
| 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | -0.015855 |
| 3 1 1 2 | 1 2 3 1 | 63 157 | 35319 | -0.012076 |
| 3 1 1 2 | 1 3 5 1 | 125 158 | 35607 | 0.011868 |
| 3 1 1 2 | 2 3 5 1 | 126 158 | 35608 | -0.010335 |
| 3 1 1 2 | 1 20 3 1 | 63 175 | 39387 | 0.009133 |
| 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | 0.022075 |
| 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | -0.015855 |
| 3 1 1 2 | 1 25 3 1 | 63 180 | 40517 | -0.012076 |
| 3 1 1 2 | 1 27 5 1 | 125 182 | 41031 | 0.011868 |
| 3 1 1 2 | 2 27 5 1 | 126 182 | 41032 | -0.010335 |
| 4 1 1 1 | 7 45 1 3 | 7 155 | 72951 | -0.014608 |
| 4 1 1 1 | 8 45 1 3 | 8 155 | 72952 | 0.010355 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | 78202 | -0.011933 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | -0.012131 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | -0.012239 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.011780 |
| 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | 0.014608 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | 78261 | 0.014135 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | 78264 | -0.012155 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.043704 |
| 4 1 1 1 | 4 28 1 4 | 4 193 | 78344 | 0.020897 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | 0.026117 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | 0.028507 |
| 4 1 1 1 | 10 30 2 4 | 26 195 | 78650 | -0.021766 |
| 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | -0.020367 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | 0.025666 |
| 4 1 1 1 | 9 30 4 4 | 57 195 | 78681 | -0.021766 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | -0.014989 |
| 4 1 1 1 | 10 37 5 4 | 74 202 | 79692 | -0.008830 |
| 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | 0.014608 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | 88708 | -0.014135 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | 88711 | 0.012155 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.043704 |
| 4 1 1 1 | 6 46 4 5 | 54 266 | 88760 | -0.020897 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | -0.026117 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | 89041 | -0.014702 |
| 4 1 1 1 | 4 48 4 5 | 52 268 | 89042 | 0.011699 |
| 4 1 1 1 | 6 48 4 5 | 54 268 | 89044 | -0.010355 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | 89045 | 0.009366 |
| 4 1 1 1 | 9 48 4 5 | 57 268 | 89047 | -0.009146 |
| 4 1 1 1 | 2 51 2 5 | 18 271 | 89434 | 0.011861 |
| 4 1 1 1 | 5 55 5 5 | 69 275 | 90053 | -0.010326 |
| 4 1 1 1 | 10 55 5 5 | 74 275 | 90058 | 0.010226 |
| 3 1 2 1 | 30 32 1 4 | 110 197 | 79018 | -0.011861 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | 88649 | 0.011933 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | 0.012131 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.043704 |
| 3 1 2 1 | 5 46 1 5 | 85 266 | 88791 | -0.018057 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | -0.031827 |
| 3 1 2 1 | 9 46 1 5 | 89 266 | 88795 | -0.012420 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.025666 |
| 3 1 2 1 | 27 48 1 5 | 107 268 | 89097 | 0.021766 |
| 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | 0.014989 |
| 2 1 3 1 | 7 44 1 3 | 118 154 | 72920 | 0.014608 |
| 2 1 3 1 | 8 44 1 3 | 119 154 | 72921 | -0.010355 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.043704 |
| 2 1 3 1 | 4 27 1 4 | 115 192 | 78313 | 0.018057 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | 0.031827 |
| 2 1 3 1 | 8 27 1 4 | 119 192 | 78317 | 0.012420 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | 78594 | 0.014702 |
| 2 1 3 1 | 2 29 1 4 | 113 194 | 78595 | -0.011699 |
| 2 1 3 1 | 4 29 1 4 | 115 194 | 78597 | -0.010355 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | 78598 | -0.009366 |
| 2 1 3 1 | 7 29 1 4 | 118 194 | 78600 | 0.009146 |
| 2 1 3 1 | 19 36 1 4 | 130 201 | 79606 | -0.010326 |
| 2 1 3 1 | 24 36 1 4 | 135 201 | 79611 | 0.010226 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | 0.012239 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | -0.011780 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.028507 |
| 2 1 3 1 | 27 48 1 5 | 138 268 | 89128 | 0.021766 |
| 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | 0.020367 |
| 2 1 3 1 | 13 55 1 5 | 124 275 | 90108 | -0.008830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.195166
Printed all double excitations greater than 0.008741
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0969 %
Double Excitation Contribution : 7.9031 %
||T1||/||T2|| : 3.4137
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 | | 0.571992 |
| 2 3 | 2 1 | 113 | | -0.335174 |
| 3 2 | 1 1 | 81 | | 0.571992 |
| 3 2 | 2 1 | 82 | | -0.335174 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.099625 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.073602 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.073602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9486
Printed all single excitations greater than 0.191934
Printed all double excitations greater than 0.056225
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.520324
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.520327 14.158811
Converged root to diff. -0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.639689031623391
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1588 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2247 %
Double Excitation Contribution : 4.7753 %
||T1||/||T2|| : 4.4656
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 | | 0.577163 |
| 2 3 | 2 1 | 113 | | -0.343115 |
| 3 2 | 1 1 | 81 | | -0.577163 |
| 3 2 | 2 1 | 82 | | 0.343115 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.011945 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.011945 |
| 4 2 2 1 | 4 1 1 3 | 159 63 | 14171 | 0.009133 |
| 4 2 2 1 | 9 1 1 3 | 164 63 | 14176 | -0.012076 |
| 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | 0.022075 |
| 4 2 2 1 | 11 1 1 5 | 166 125 | 28190 | 0.011868 |
| 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | -0.015855 |
| 4 2 2 1 | 11 2 1 5 | 166 126 | 28416 | -0.010335 |
| 1 2 3 1 | 40 1 1 3 | 211 63 | 14223 | -0.009133 |
| 1 2 3 1 | 41 1 1 3 | 212 63 | 14224 | 0.012076 |
| 1 2 3 1 | 40 1 1 5 | 211 125 | 28235 | -0.022075 |
| 1 2 3 1 | 42 1 1 5 | 213 125 | 28237 | -0.011868 |
| 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | 0.015855 |
| 1 2 3 1 | 42 2 1 5 | 213 126 | 28463 | 0.010335 |
| 3 1 1 2 | 1 1 3 1 | 63 156 | 35093 | 0.009133 |
| 3 1 1 2 | 1 1 5 1 | 125 156 | 35155 | 0.022075 |
| 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | -0.015855 |
| 3 1 1 2 | 1 2 3 1 | 63 157 | 35319 | -0.012076 |
| 3 1 1 2 | 1 3 5 1 | 125 158 | 35607 | 0.011868 |
| 3 1 1 2 | 2 3 5 1 | 126 158 | 35608 | -0.010335 |
| 3 1 1 2 | 1 20 3 1 | 63 175 | 39387 | 0.009133 |
| 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | 0.022075 |
| 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | -0.015855 |
| 3 1 1 2 | 1 25 3 1 | 63 180 | 40517 | -0.012076 |
| 3 1 1 2 | 1 27 5 1 | 125 182 | 41031 | 0.011868 |
| 3 1 1 2 | 2 27 5 1 | 126 182 | 41032 | -0.010335 |
| 4 1 1 1 | 7 45 1 3 | 7 155 | 72951 | -0.014608 |
| 4 1 1 1 | 8 45 1 3 | 8 155 | 72952 | 0.010355 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | 78202 | -0.011933 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | -0.012131 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | -0.012239 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.011780 |
| 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | 0.014608 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | 78261 | 0.014135 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | 78264 | -0.012155 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.043704 |
| 4 1 1 1 | 4 28 1 4 | 4 193 | 78344 | 0.020897 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | 0.026117 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | 0.028507 |
| 4 1 1 1 | 10 30 2 4 | 26 195 | 78650 | -0.021766 |
| 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | -0.020367 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | 0.025666 |
| 4 1 1 1 | 9 30 4 4 | 57 195 | 78681 | -0.021766 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | -0.014989 |
| 4 1 1 1 | 10 37 5 4 | 74 202 | 79692 | -0.008830 |
| 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | 0.014608 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | 88708 | -0.014135 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | 88711 | 0.012155 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.043704 |
| 4 1 1 1 | 6 46 4 5 | 54 266 | 88760 | -0.020897 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | -0.026117 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | 89041 | -0.014702 |
| 4 1 1 1 | 4 48 4 5 | 52 268 | 89042 | 0.011699 |
| 4 1 1 1 | 6 48 4 5 | 54 268 | 89044 | -0.010355 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | 89045 | 0.009366 |
| 4 1 1 1 | 9 48 4 5 | 57 268 | 89047 | -0.009146 |
| 4 1 1 1 | 2 51 2 5 | 18 271 | 89434 | 0.011861 |
| 4 1 1 1 | 5 55 5 5 | 69 275 | 90053 | -0.010326 |
| 4 1 1 1 | 10 55 5 5 | 74 275 | 90058 | 0.010226 |
| 3 1 2 1 | 30 32 1 4 | 110 197 | 79018 | -0.011861 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | 88649 | 0.011933 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | 0.012131 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.043704 |
| 3 1 2 1 | 5 46 1 5 | 85 266 | 88791 | -0.018057 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | -0.031827 |
| 3 1 2 1 | 9 46 1 5 | 89 266 | 88795 | -0.012420 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.025666 |
| 3 1 2 1 | 27 48 1 5 | 107 268 | 89097 | 0.021766 |
| 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | 0.014989 |
| 2 1 3 1 | 7 44 1 3 | 118 154 | 72920 | 0.014608 |
| 2 1 3 1 | 8 44 1 3 | 119 154 | 72921 | -0.010355 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.043704 |
| 2 1 3 1 | 4 27 1 4 | 115 192 | 78313 | 0.018057 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | 0.031827 |
| 2 1 3 1 | 8 27 1 4 | 119 192 | 78317 | 0.012420 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | 78594 | 0.014702 |
| 2 1 3 1 | 2 29 1 4 | 113 194 | 78595 | -0.011699 |
| 2 1 3 1 | 4 29 1 4 | 115 194 | 78597 | -0.010355 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | 78598 | -0.009366 |
| 2 1 3 1 | 7 29 1 4 | 118 194 | 78600 | 0.009146 |
| 2 1 3 1 | 19 36 1 4 | 130 201 | 79606 | -0.010326 |
| 2 1 3 1 | 24 36 1 4 | 135 201 | 79611 | 0.010226 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | 0.012239 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | -0.011780 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.028507 |
| 2 1 3 1 | 27 48 1 5 | 138 268 | 89128 | 0.021766 |
| 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | 0.020367 |
| 2 1 3 1 | 13 55 1 5 | 124 275 | 90108 | -0.008830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.195166
Printed all double excitations greater than 0.008741
*******************************************************************************
--------------------------
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= 0.706012
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4922337440 13.3943615292
2 0.5125208616 13.9464020806
3 0.7027644827 19.1231943483
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.667782038578707
@@ 4 2 -112.647494920983377
@@ 4 3 -112.457251299866613
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7770 %
Double Excitation Contribution (+/-): 0.2042 % / 1.0188 %
||T1||/||T2|| : 8.9870
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 | | 0.575434 |
| 2 3 | 2 1 | 113 | | -0.355323 |
| 3 2 | 1 1 | 81 | | 0.575434 |
| 3 2 | 2 1 | 82 | | -0.355323 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.005217 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.005217 |
| 4 2 2 1 | 9 1 1 3 | 164 63 | (-) 14176 | -0.004686 |
| 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | -0.006284 |
| 4 2 2 1 | 5 1 1 5 | 160 125 | (-) 28184 | 0.005490 |
| 4 2 2 1 | 2 2 1 5 | 157 126 | (-) 28407 | 0.006211 |
| 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | 0.004865 |
| 1 2 3 1 | 40 1 1 3 | 211 63 | (-) 14223 | -0.004638 |
| 1 2 3 1 | 41 1 1 3 | 212 63 | (-) 14224 | 0.006032 |
| 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | -0.010501 |
| 1 2 3 1 | 42 1 1 5 | 213 125 | (-) 28237 | -0.005952 |
| 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | 0.007467 |
| 1 2 3 1 | 42 2 1 5 | 213 126 | (-) 28463 | 0.005143 |
| 3 1 1 2 | 1 1 3 1 | 63 156 | (-) 35093 | 0.004638 |
| 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.010501 |
| 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | -0.007467 |
| 3 1 1 2 | 1 2 3 1 | 63 157 | (-) 35319 | -0.006032 |
| 3 1 1 2 | 1 3 5 1 | 125 158 | (-) 35607 | 0.005952 |
| 3 1 1 2 | 2 3 5 1 | 126 158 | (-) 35608 | -0.005143 |
| 3 1 1 2 | 2 18 5 1 | 126 173 | (-) 38998 | -0.006211 |
| 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | -0.006284 |
| 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | 0.004865 |
| 3 1 1 2 | 1 21 5 1 | 125 176 | (-) 39675 | -0.005490 |
| 3 1 1 2 | 1 25 3 1 | 63 180 | (-) 40517 | -0.004686 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | 0.005414 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | -0.005893 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | -0.005892 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | 0.004825 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | -0.005307 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | -0.006002 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | 0.005743 |
| 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | 0.007228 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | -0.007805 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | 0.007110 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | 0.004671 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | -0.005894 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.015445 |
| 4 1 1 1 | 4 28 1 4 | 4 193 | (-) 78344 | 0.006827 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | -0.008151 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | 0.011339 |
| 4 1 1 1 | 6 28 1 4 | 6 193 | (+) 78346 | 0.005062 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.013319 |
| 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | -0.008547 |
| 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | -0.009643 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.010946 |
| 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | -0.010455 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | -0.007617 |
| 4 1 1 1 | 7 32 2 4 | 23 197 | (-) 78931 | 0.004468 |
| 4 1 1 1 | 10 37 5 4 | 74 202 | (-) 79692 | -0.004598 |
| 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | -0.007228 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | -0.007805 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | 0.007110 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | 0.004671 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | -0.005894 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.015445 |
| 4 1 1 1 | 6 46 4 5 | 54 266 | (-) 88760 | 0.006827 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | 0.011339 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | -0.005140 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | 0.007891 |
| 4 1 1 1 | 4 48 4 5 | 52 268 | (-) 89042 | -0.006337 |
| 4 1 1 1 | 6 48 4 5 | 54 268 | (-) 89044 | 0.005112 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | 0.005207 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | (-) 89045 | -0.004980 |
| 4 1 1 1 | 9 48 4 5 | 57 268 | (-) 89047 | 0.004800 |
| 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | 0.008151 |
| 4 1 1 1 | 6 53 5 5 | 70 273 | (+) 89770 | -0.005062 |
| 4 1 1 1 | 5 55 5 5 | 69 275 | (-) 90053 | 0.005431 |
| 4 1 1 1 | 10 55 5 5 | 74 275 | (-) 90058 | -0.005281 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | 0.005414 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | -0.005893 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | -0.005892 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.021369 |
| 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | 0.008040 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | 0.016410 |
| 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | 0.005834 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.010946 |
| 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | -0.010455 |
| 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | -0.007617 |
| 3 1 2 1 | 24 50 1 5 | 104 270 | (-) 89378 | 0.004468 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.021369 |
| 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | 0.008040 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | 0.016410 |
| 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | 0.005834 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | -0.005140 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | 0.007891 |
| 2 1 3 1 | 2 29 1 4 | 113 194 | (-) 78595 | -0.006337 |
| 2 1 3 1 | 4 29 1 4 | 115 194 | (-) 78597 | -0.005112 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | 0.005207 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | (-) 78598 | -0.004980 |
| 2 1 3 1 | 7 29 1 4 | 118 194 | (-) 78600 | 0.004800 |
| 2 1 3 1 | 19 36 1 4 | 130 201 | (-) 79606 | -0.005431 |
| 2 1 3 1 | 24 36 1 4 | 135 201 | (-) 79611 | 0.005281 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | 0.004825 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | -0.005307 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | -0.006002 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | 0.005743 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.013319 |
| 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | -0.008547 |
| 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | -0.009643 |
| 2 1 3 1 | 13 55 1 5 | 124 275 | (-) 90108 | 0.004598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.198773
Printed all double excitations greater than 0.004424
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7157 %
Double Excitation Contribution (+/-): 0.2394 % / 2.0449 %
||T1||/||T2|| : 6.5404
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 | | -0.584466 |
| 2 3 | 2 1 | 113 | | 0.346646 |
| 3 2 | 1 1 | 81 | | 0.584466 |
| 3 2 | 2 1 | 82 | | -0.346646 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.053229 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.039220 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.039220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.197702
Printed all double excitations greater than 0.030228
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.1232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7136 %
Double Excitation Contribution (+/-): 0.3966 % / 1.8898 %
||T1||/||T2|| : 6.5373
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 | | 0.356207 |
| 2 3 | 2 1 | 113 | | 0.587194 |
| 3 2 | 1 1 | 81 | | 0.356209 |
| 3 2 | 2 1 | 82 | | 0.587198 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.037522 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.037522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.197700
Printed all double excitations greater than 0.030242
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= 0.702764
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.492232 13.394304
2 0.512521 13.946395
3 0.702757 19.122991
Converged root to diff. 0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.457258772143376
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7770 %
Double Excitation Contribution (+/-): 0.2042 % / 1.0188 %
||T1||/||T2|| : 8.9870
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 | | 0.575434 |
| 2 3 | 2 1 | 113 | | -0.355324 |
| 3 2 | 1 1 | 81 | | 0.575434 |
| 3 2 | 2 1 | 82 | | -0.355324 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.005217 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.005217 |
| 4 2 2 1 | 9 1 1 3 | 164 63 | (-) 14176 | -0.004686 |
| 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | -0.006284 |
| 4 2 2 1 | 5 1 1 5 | 160 125 | (-) 28184 | 0.005490 |
| 4 2 2 1 | 2 2 1 5 | 157 126 | (-) 28407 | 0.006211 |
| 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | 0.004865 |
| 1 2 3 1 | 40 1 1 3 | 211 63 | (-) 14223 | -0.004638 |
| 1 2 3 1 | 41 1 1 3 | 212 63 | (-) 14224 | 0.006032 |
| 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | -0.010501 |
| 1 2 3 1 | 42 1 1 5 | 213 125 | (-) 28237 | -0.005952 |
| 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | 0.007467 |
| 1 2 3 1 | 42 2 1 5 | 213 126 | (-) 28463 | 0.005143 |
| 3 1 1 2 | 1 1 3 1 | 63 156 | (-) 35093 | 0.004638 |
| 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.010501 |
| 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | -0.007467 |
| 3 1 1 2 | 1 2 3 1 | 63 157 | (-) 35319 | -0.006032 |
| 3 1 1 2 | 1 3 5 1 | 125 158 | (-) 35607 | 0.005952 |
| 3 1 1 2 | 2 3 5 1 | 126 158 | (-) 35608 | -0.005143 |
| 3 1 1 2 | 2 18 5 1 | 126 173 | (-) 38998 | -0.006211 |
| 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | -0.006284 |
| 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | 0.004865 |
| 3 1 1 2 | 1 21 5 1 | 125 176 | (-) 39675 | -0.005490 |
| 3 1 1 2 | 1 25 3 1 | 63 180 | (-) 40517 | -0.004686 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | 0.005414 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | -0.005893 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | -0.005892 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | 0.004825 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | -0.005307 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | -0.006002 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | 0.005743 |
| 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | 0.007228 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | -0.007805 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | 0.007110 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | 0.004671 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | -0.005894 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.015445 |
| 4 1 1 1 | 4 28 1 4 | 4 193 | (-) 78344 | 0.006827 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | -0.008151 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | 0.011339 |
| 4 1 1 1 | 6 28 1 4 | 6 193 | (+) 78346 | 0.005062 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.013320 |
| 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | -0.008547 |
| 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | -0.009643 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.010946 |
| 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | -0.010455 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | -0.007617 |
| 4 1 1 1 | 7 32 2 4 | 23 197 | (-) 78931 | 0.004468 |
| 4 1 1 1 | 10 37 5 4 | 74 202 | (-) 79692 | -0.004598 |
| 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | -0.007228 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | -0.007805 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | 0.007110 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | 0.004671 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | -0.005894 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.015445 |
| 4 1 1 1 | 6 46 4 5 | 54 266 | (-) 88760 | 0.006827 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | 0.011339 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | -0.005140 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | 0.007891 |
| 4 1 1 1 | 4 48 4 5 | 52 268 | (-) 89042 | -0.006337 |
| 4 1 1 1 | 6 48 4 5 | 54 268 | (-) 89044 | 0.005112 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | 0.005207 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | (-) 89045 | -0.004980 |
| 4 1 1 1 | 9 48 4 5 | 57 268 | (-) 89047 | 0.004800 |
| 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | 0.008151 |
| 4 1 1 1 | 6 53 5 5 | 70 273 | (+) 89770 | -0.005062 |
| 4 1 1 1 | 5 55 5 5 | 69 275 | (-) 90053 | 0.005431 |
| 4 1 1 1 | 10 55 5 5 | 74 275 | (-) 90058 | -0.005281 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | 0.005414 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | -0.005893 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | -0.005892 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.021369 |
| 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | 0.008040 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | 0.016410 |
| 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | 0.005834 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.010946 |
| 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | -0.010455 |
| 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | -0.007617 |
| 3 1 2 1 | 24 50 1 5 | 104 270 | (-) 89378 | 0.004468 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.021369 |
| 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | 0.008040 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | 0.016410 |
| 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | 0.005834 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | -0.005140 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | 0.007891 |
| 2 1 3 1 | 2 29 1 4 | 113 194 | (-) 78595 | -0.006337 |
| 2 1 3 1 | 4 29 1 4 | 115 194 | (-) 78597 | -0.005112 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | 0.005207 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | (-) 78598 | -0.004980 |
| 2 1 3 1 | 7 29 1 4 | 118 194 | (-) 78600 | 0.004800 |
| 2 1 3 1 | 19 36 1 4 | 130 201 | (-) 79606 | -0.005431 |
| 2 1 3 1 | 24 36 1 4 | 135 201 | (-) 79611 | 0.005281 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | 0.004825 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | -0.005307 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | -0.006002 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | 0.005743 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.013320 |
| 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | -0.008547 |
| 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | -0.009643 |
| 2 1 3 1 | 13 55 1 5 | 124 275 | (-) 90108 | 0.004598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.198773
Printed all double excitations greater than 0.004424
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7157 %
Double Excitation Contribution (+/-): 0.2394 % / 2.0449 %
||T1||/||T2|| : 6.5404
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 | | -0.584466 |
| 2 3 | 2 1 | 113 | | 0.346646 |
| 3 2 | 1 1 | 81 | | 0.584466 |
| 3 2 | 2 1 | 82 | | -0.346646 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.053229 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.039220 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.039220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.197702
Printed all double excitations greater than 0.030228
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.1230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7136 %
Double Excitation Contribution (+/-): 0.3966 % / 1.8898 %
||T1||/||T2|| : 6.5373
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 | | 0.356204 |
| 2 3 | 2 1 | 113 | | 0.587195 |
| 3 2 | 1 1 | 81 | | 0.356206 |
| 3 2 | 2 1 | 82 | | 0.587200 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.037522 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.037522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.197700
Printed all double excitations greater than 0.030242
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= 0.512521
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.492382 13.398397
2 0.512943 13.957876
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= 0.512943
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.492382 13.398403
2 0.512943 13.957877
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 -112.647073237965529
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7925 %
Double Excitation Contribution (+/-): 0.2021 % / 1.0054 %
||T1||/||T2|| : 9.0451
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 | | 0.575436 |
| 2 3 | 2 1 | 113 | | -0.355472 |
| 3 2 | 1 1 | 81 | | 0.575436 |
| 3 2 | 2 1 | 82 | | -0.355472 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.005185 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.005185 |
| 4 2 2 1 | 9 1 1 3 | 164 63 | (-) 14176 | -0.004676 |
| 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | -0.006248 |
| 4 2 2 1 | 5 1 1 5 | 160 125 | (-) 28184 | 0.005458 |
| 4 2 2 1 | 2 2 1 5 | 157 126 | (-) 28407 | 0.006155 |
| 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | 0.004841 |
| 1 2 3 1 | 40 1 1 3 | 211 63 | (-) 14223 | -0.004618 |
| 1 2 3 1 | 41 1 1 3 | 212 63 | (-) 14224 | 0.006017 |
| 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | -0.010422 |
| 1 2 3 1 | 42 1 1 5 | 213 125 | (-) 28237 | -0.005934 |
| 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | 0.007420 |
| 1 2 3 1 | 42 2 1 5 | 213 126 | (-) 28463 | 0.005130 |
| 3 1 1 2 | 1 1 3 1 | 63 156 | (-) 35093 | 0.004618 |
| 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.010422 |
| 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | -0.007420 |
| 3 1 1 2 | 1 2 3 1 | 63 157 | (-) 35319 | -0.006017 |
| 3 1 1 2 | 1 3 5 1 | 125 158 | (-) 35607 | 0.005934 |
| 3 1 1 2 | 2 3 5 1 | 126 158 | (-) 35608 | -0.005130 |
| 3 1 1 2 | 2 18 5 1 | 126 173 | (-) 38998 | -0.006155 |
| 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | -0.006248 |
| 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | 0.004841 |
| 3 1 1 2 | 1 21 5 1 | 125 176 | (-) 39675 | -0.005458 |
| 3 1 1 2 | 1 25 3 1 | 63 180 | (-) 40517 | -0.004676 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | 0.005320 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | -0.005819 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | -0.005824 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | 0.004725 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | -0.005190 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | -0.005934 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | 0.005668 |
| 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | 0.007167 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | -0.007761 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | 0.007058 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | 0.004651 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | -0.005869 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.015211 |
| 4 1 1 1 | 4 28 1 4 | 4 193 | (-) 78344 | 0.006751 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | -0.008088 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | 0.011259 |
| 4 1 1 1 | 6 28 1 4 | 6 193 | (+) 78346 | 0.005028 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.013169 |
| 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | -0.008453 |
| 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | -0.009591 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.010812 |
| 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | -0.010342 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | -0.007577 |
| 4 1 1 1 | 7 32 2 4 | 23 197 | (-) 78931 | 0.004430 |
| 4 1 1 1 | 10 37 5 4 | 74 202 | (-) 79692 | -0.004563 |
| 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | -0.007167 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | -0.007761 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | 0.007058 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | 0.004651 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | -0.005869 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.015211 |
| 4 1 1 1 | 6 46 4 5 | 54 266 | (-) 88760 | 0.006751 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | 0.011259 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | -0.005101 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | 0.007813 |
| 4 1 1 1 | 4 48 4 5 | 52 268 | (-) 89042 | -0.006304 |
| 4 1 1 1 | 6 48 4 5 | 54 268 | (-) 89044 | 0.005073 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | 0.005186 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | (-) 89045 | -0.004949 |
| 4 1 1 1 | 9 48 4 5 | 57 268 | (-) 89047 | 0.004784 |
| 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | 0.008088 |
| 4 1 1 1 | 6 53 5 5 | 70 273 | (+) 89770 | -0.005028 |
| 4 1 1 1 | 5 55 5 5 | 69 275 | (-) 90053 | 0.005409 |
| 4 1 1 1 | 10 55 5 5 | 74 275 | (-) 90058 | -0.005266 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | 0.005320 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | -0.005819 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | -0.005824 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.021092 |
| 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | 0.007954 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | 0.016305 |
| 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | 0.005817 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.010812 |
| 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | -0.010342 |
| 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | -0.007577 |
| 3 1 2 1 | 24 50 1 5 | 104 270 | (-) 89378 | 0.004430 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.021092 |
| 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | 0.007954 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | 0.016305 |
| 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | 0.005817 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | -0.005101 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | 0.007813 |
| 2 1 3 1 | 2 29 1 4 | 113 194 | (-) 78595 | -0.006304 |
| 2 1 3 1 | 4 29 1 4 | 115 194 | (-) 78597 | -0.005073 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | 0.005186 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | (-) 78598 | -0.004949 |
| 2 1 3 1 | 7 29 1 4 | 118 194 | (-) 78600 | 0.004784 |
| 2 1 3 1 | 19 36 1 4 | 130 201 | (-) 79606 | -0.005409 |
| 2 1 3 1 | 24 36 1 4 | 135 201 | (-) 79611 | 0.005266 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | 0.004725 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | -0.005190 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | -0.005934 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | 0.005668 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.013169 |
| 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | -0.008453 |
| 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | -0.009591 |
| 2 1 3 1 | 13 55 1 5 | 124 275 | (-) 90108 | 0.004563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.198789
Printed all double excitations greater than 0.004396
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9579 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7637 %
Double Excitation Contribution (+/-): 0.2365 % / 1.9999 %
||T1||/||T2|| : 6.6118
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 | | -0.584526 |
| 2 3 | 2 1 | 113 | | 0.346946 |
| 3 2 | 1 1 | 81 | | 0.584526 |
| 3 2 | 2 1 | 82 | | -0.346946 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.051997 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.038529 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.038529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.197751
Printed all double excitations greater than 0.029909
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.492382
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.492398 13.398830
Converged root to diff. -0.000016 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.667617835647775
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7937 %
Double Excitation Contribution (+/-): 0.2019 % / 1.0045 %
||T1||/||T2|| : 9.0497
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 | | 0.575437 |
| 2 3 | 2 1 | 113 | | -0.355487 |
| 3 2 | 1 1 | 81 | | 0.575437 |
| 3 2 | 2 1 | 82 | | -0.355487 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.005182 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.005182 |
| 4 2 2 1 | 9 1 1 3 | 164 63 | (-) 14176 | -0.004676 |
| 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | -0.006245 |
| 4 2 2 1 | 5 1 1 5 | 160 125 | (-) 28184 | 0.005456 |
| 4 2 2 1 | 2 2 1 5 | 157 126 | (-) 28407 | 0.006152 |
| 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | 0.004840 |
| 1 2 3 1 | 40 1 1 3 | 211 63 | (-) 14223 | -0.004615 |
| 1 2 3 1 | 41 1 1 3 | 212 63 | (-) 14224 | 0.006015 |
| 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | -0.010416 |
| 1 2 3 1 | 42 1 1 5 | 213 125 | (-) 28237 | -0.005933 |
| 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | 0.007417 |
| 1 2 3 1 | 42 2 1 5 | 213 126 | (-) 28463 | 0.005129 |
| 3 1 1 2 | 1 1 3 1 | 63 156 | (-) 35093 | 0.004615 |
| 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.010416 |
| 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | -0.007417 |
| 3 1 1 2 | 1 2 3 1 | 63 157 | (-) 35319 | -0.006015 |
| 3 1 1 2 | 1 3 5 1 | 125 158 | (-) 35607 | 0.005933 |
| 3 1 1 2 | 2 3 5 1 | 126 158 | (-) 35608 | -0.005129 |
| 3 1 1 2 | 2 18 5 1 | 126 173 | (-) 38998 | -0.006152 |
| 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | -0.006245 |
| 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | 0.004840 |
| 3 1 1 2 | 1 21 5 1 | 125 176 | (-) 39675 | -0.005456 |
| 3 1 1 2 | 1 25 3 1 | 63 180 | (-) 40517 | -0.004676 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | 0.005313 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | -0.005812 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | -0.005817 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | 0.004719 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | -0.005181 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | -0.005930 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | 0.005663 |
| 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | 0.007163 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | -0.007758 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | 0.007054 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | 0.004649 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | -0.005866 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.015194 |
| 4 1 1 1 | 4 28 1 4 | 4 193 | (-) 78344 | 0.006749 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | -0.008078 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | 0.011251 |
| 4 1 1 1 | 6 28 1 4 | 6 193 | (+) 78346 | 0.005023 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.013163 |
| 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | -0.008447 |
| 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | -0.009588 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.010807 |
| 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | -0.010336 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | -0.007574 |
| 4 1 1 1 | 7 32 2 4 | 23 197 | (-) 78931 | 0.004427 |
| 4 1 1 1 | 10 37 5 4 | 74 202 | (-) 79692 | -0.004561 |
| 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | -0.007163 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | -0.007758 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | 0.007054 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | 0.004649 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | -0.005866 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.015194 |
| 4 1 1 1 | 6 46 4 5 | 54 266 | (-) 88760 | 0.006749 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | 0.011251 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | -0.005098 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | 0.007808 |
| 4 1 1 1 | 4 48 4 5 | 52 268 | (-) 89042 | -0.006302 |
| 4 1 1 1 | 6 48 4 5 | 54 268 | (-) 89044 | 0.005072 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | 0.005184 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | (-) 89045 | -0.004947 |
| 4 1 1 1 | 9 48 4 5 | 57 268 | (-) 89047 | 0.004782 |
| 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | 0.008078 |
| 4 1 1 1 | 6 53 5 5 | 70 273 | (+) 89770 | -0.005023 |
| 4 1 1 1 | 5 55 5 5 | 69 275 | (-) 90053 | 0.005408 |
| 4 1 1 1 | 10 55 5 5 | 74 275 | (-) 90058 | -0.005265 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | 0.005313 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | -0.005812 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | -0.005817 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.021072 |
| 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | 0.007952 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | 0.016296 |
| 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | 0.005815 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.010807 |
| 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | -0.010336 |
| 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | -0.007574 |
| 3 1 2 1 | 24 50 1 5 | 104 270 | (-) 89378 | 0.004427 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.021072 |
| 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | 0.007952 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | 0.016296 |
| 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | 0.005815 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | -0.005098 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | 0.007808 |
| 2 1 3 1 | 2 29 1 4 | 113 194 | (-) 78595 | -0.006302 |
| 2 1 3 1 | 4 29 1 4 | 115 194 | (-) 78597 | -0.005072 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | 0.005184 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | (-) 78598 | -0.004947 |
| 2 1 3 1 | 7 29 1 4 | 118 194 | (-) 78600 | 0.004782 |
| 2 1 3 1 | 19 36 1 4 | 130 201 | (-) 79606 | -0.005408 |
| 2 1 3 1 | 24 36 1 4 | 135 201 | (-) 79611 | 0.005265 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | 0.004719 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | -0.005181 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | -0.005930 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | 0.005663 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.013163 |
| 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | -0.008447 |
| 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | -0.009588 |
| 2 1 3 1 | 13 55 1 5 | 124 275 | (-) 90108 | 0.004561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.198790
Printed all double excitations greater than 0.004393
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -112.7037824100
Total MP2 energy: -113.1368720711
Total CC2 energy: -113.1407978139
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4651851 | 12.65833 | 102096.331 | 96.08 |
| ^1A1 | 2 | 0.5045363 | 13.72913 | 110732.927 | 97.09 |
| ^1A1 | 3 | 0.5386162 | 14.65649 | 118212.588 | 97.00 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4346298 | 11.82688 | 95390.207 | 99.14 |
| ^3A1 | 2 | 0.4628135 | 12.59379 | 101575.812 | 99.21 |
| ^3A1 | 3 | 0.4765425 | 12.96738 | 104588.979 | 99.14 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3837875 | 10.44339 | 84231.624 | 96.44 |
| ^1B1 | 2 | 0.5250733 | 14.28797 | 115240.257 | 96.66 |
| ^1B1 | 3 | 0.5889453 | 16.02602 | 129258.561 | 94.55 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2946438 | 8.01767 | 64666.848 | 99.39 |
| ^3B1 | 2 | 0.5071286 | 13.79967 | 111301.872 | 99.04 |
| ^3B1 | 3 | 0.5423442 | 14.75794 | 119030.792 | 98.43 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3837875 | 10.44339 | 84231.624 | 96.44 |
| ^1B2 | 2 | 0.5250733 | 14.28797 | 115240.257 | 96.66 |
| ^1B2 | 3 | 0.5889453 | 16.02602 | 129258.561 | 94.55 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2946438 | 8.01767 | 64666.848 | 99.39 |
| ^3B2 | 2 | 0.5071286 | 13.79967 | 111301.872 | 99.04 |
| ^3B2 | 3 | 0.5423442 | 14.75794 | 119030.792 | 98.43 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5286223 | 14.38454 | 116019.184 | 97.02 |
| ^1A2 | 2 | 0.5386162 | 14.65649 | 118212.586 | 96.56 |
| ^1A2 | 3 | 0.7139894 | 19.42864 | 156702.549 | 95.76 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4997798 | 13.59970 | 109688.980 | 99.17 |
| ^3A2 | 2 | 0.5280967 | 14.37024 | 115903.817 | 98.95 |
| ^3A2 | 3 | 0.7094426 | 19.30491 | 155704.644 | 98.64 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.6756126973
2 ^1A1 -112.6362614713
3 ^1A1 -112.6021816281
1 ^3A1 -112.7061680461
2 ^3A1 -112.6779843548
3 ^3A1 -112.6642553574
1 ^1B1 -112.7570102929
2 ^1B1 -112.6157245625
3 ^1B1 -112.5518524703
1 ^3B1 -112.8461539709
2 ^3B1 -112.6336691672
3 ^3B1 -112.5984536143
1 ^1B2 -112.7570102929
2 ^1B2 -112.6157245625
3 ^1B2 -112.5518524703
1 ^3B2 -112.8461539709
2 ^3B2 -112.6336691672
3 ^3B2 -112.5984536143
1 ^1A2 -112.6121755099
2 ^1A2 -112.6021816365
3 ^1A2 -112.4268084614
1 ^3A2 -112.6410180416
2 ^3A2 -112.6127011609
3 ^3A2 -112.4313552474
Total SCF energy: -112.7037824100
Total RSTAR energy: -113.1407978139
Total CCSD energy: -113.1445673966
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4644981 | 12.63964 | 101945.539 | 94.52 |
| ^1A1 | 2 | 0.5017756 | 13.65401 | 110127.009 | 95.52 |
| ^1A1 | 3 | 0.5266780 | 14.33164 | 115592.462 | 94.76 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4339521 | 11.80844 | 95241.482 | 98.85 |
| ^3A1 | 2 | 0.4570882 | 12.43800 | 100319.263 | 99.10 |
| ^3A1 | 3 | 0.4733477 | 12.88045 | 103887.818 | 98.81 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3807847 | 10.36168 | 83572.586 | 94.77 |
| ^1B1 | 2 | 0.5243934 | 14.26947 | 115091.055 | 95.41 |
| ^1B1 | 3 | 0.5922957 | 16.11719 | 129993.887 | 93.28 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2934445 | 7.98503 | 64403.631 | 99.16 |
| ^3B1 | 2 | 0.5049553 | 13.74053 | 110824.884 | 98.66 |
| ^3B1 | 3 | 0.5445280 | 14.81736 | 119510.084 | 98.40 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3807847 | 10.36168 | 83572.586 | 94.77 |
| ^1B2 | 2 | 0.5243934 | 14.26947 | 115091.055 | 95.41 |
| ^1B2 | 3 | 0.5922957 | 16.11719 | 129993.887 | 93.28 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2934445 | 7.98503 | 64403.631 | 99.16 |
| ^3B2 | 2 | 0.5049553 | 13.74053 | 110824.884 | 98.66 |
| ^3B2 | 3 | 0.5445280 | 14.81736 | 119510.084 | 98.40 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5221268 | 14.20779 | 114593.586 | 96.09 |
| ^1A2 | 2 | 0.5266780 | 14.33164 | 115592.455 | 93.90 |
| ^1A2 | 3 | 0.7100247 | 19.32076 | 155832.417 | 94.26 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4924930 | 13.40142 | 108089.724 | 99.01 |
| ^3A2 | 2 | 0.5160153 | 14.04149 | 113252.276 | 98.32 |
| ^3A2 | 3 | 0.7060118 | 19.21156 | 154951.678 | 98.37 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.6800693378
2 ^1A1 -112.6427918177
3 ^1A1 -112.6178893825
1 ^3A1 -112.7106152721
2 ^3A1 -112.6874791960
3 ^3A1 -112.6712196662
1 ^1B1 -112.7637826740
2 ^1B1 -112.6201739607
3 ^1B1 -112.5522716620
1 ^3B1 -112.8511228585
2 ^3B1 -112.6396120639
3 ^3B1 -112.6000393830
1 ^1B2 -112.7637826740
2 ^1B2 -112.6201739607
3 ^1B2 -112.5522716620
1 ^3B2 -112.8511228585
2 ^3B2 -112.6396120639
3 ^3B2 -112.6000393830
1 ^1A2 -112.6224405966
2 ^1A2 -112.6178894143
3 ^1A2 -112.4345426563
1 ^3A2 -112.6520743722
2 ^3A2 -112.6285520533
3 ^3A2 -112.4385555990
Total SCF energy: -112.7037824100
Total RSTAR energy: -113.1445673966
Total CC3 energy: -113.1600157826
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4582176 | 12.46874 | 100567.147 | 93.14 |
| ^1A1 | 2 | 0.4967484 | 13.51721 | 109023.667 | 94.61 |
| ^1A1 | 3 | 0.5236284 | 14.24865 | 114923.147 | 93.30 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4287707 | 11.66744 | 94104.288 | 98.56 |
| ^3A1 | 2 | 0.4570594 | 12.43722 | 100312.939 | 98.90 |
| ^3A1 | 3 | 0.4695565 | 12.77728 | 103055.739 | 98.58 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3772944 | 10.26670 | 82806.546 | 93.57 |
| ^1B1 | 2 | 0.5194662 | 14.13540 | 114009.658 | 94.28 |
| ^1B1 | 3 | 0.5880666 | 16.00211 | 129065.707 | 90.20 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2918677 | 7.94212 | 64057.557 | 98.98 |
| ^3B1 | 2 | 0.5001282 | 13.60918 | 109765.451 | 98.33 |
| ^3B1 | 3 | 0.5428405 | 14.77144 | 119139.709 | 97.74 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3772944 | 10.26670 | 82806.546 | 93.57 |
| ^1B2 | 2 | 0.5194662 | 14.13540 | 114009.658 | 94.28 |
| ^1B2 | 3 | 0.5880666 | 16.00211 | 129065.707 | 90.20 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2918677 | 7.94212 | 64057.557 | 98.98 |
| ^3B2 | 2 | 0.5001282 | 13.60918 | 109765.451 | 98.33 |
| ^3B2 | 3 | 0.5428405 | 14.77144 | 119139.709 | 97.74 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5203268 | 14.15881 | 114198.521 | 95.22 |
| ^1A2 | 2 | 0.5236307 | 14.24872 | 114923.652 | 92.10 |
| ^1A2 | 3 | 0.7056866 | 19.20271 | 154880.311 | 91.06 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4923979 | 13.39883 | 108068.857 | 98.79 |
| ^3A2 | 2 | 0.5129425 | 13.95788 | 112577.875 | 97.76 |
| ^3A2 | 3 | 0.7027570 | 19.12299 | 154237.334 | 97.71 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.7017981399
2 ^1A1 -112.6632673999
3 ^1A1 -112.6363873907
1 ^3A1 -112.7312450952
2 ^3A1 -112.7029563964
3 ^3A1 -112.6904592795
1 ^1B1 -112.7827213929
2 ^1B1 -112.6405495558
3 ^1B1 -112.5719491457
1 ^3B1 -112.8681480747
2 ^3B1 -112.6598875848
3 ^3B1 -112.6171753202
1 ^1B2 -112.7827213929
2 ^1B2 -112.6405495558
3 ^1B2 -112.5719491457
1 ^3B2 -112.8681480747
2 ^3B2 -112.6598875848
3 ^3B2 -112.6171753202
1 ^1A2 -112.6396890316
2 ^1A2 -112.6363850898
3 ^1A2 -112.4543291558
1 ^3A2 -112.6676178356
2 ^3A2 -112.6470732380
3 ^3A2 -112.4572587721
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 55442.932 19638.222
Date and time (Linux) : Thu Jan 23 01:53:50 2020
Host name : nazare050.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 15 hours 24 minutes 13 seconds
Total wall time used in DALTON: 5 hours 27 minutes 22 seconds
Date and time (Linux) : Thu Jan 23 01:53:50 2020
Host name : nazare050.cluster
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