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BSE-PES/Data/diatomics/CO/QZ/co_co-21.out
Pierre-Francois Loos 6ff9ad3d11 revision
2020-03-20 00:05:50 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Jan 22 14:03:01 2020
Host name : nazare050.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/CO/QZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=6.0 Atoms=1
C 0.0000000 0.0000000000 0.000
Charge=8.0 Atoms=1
O 0.00000000 0.0000000000 2.100
*******************************************************************
*********** 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 0.90016348 Isotope 1
6 : 0.00000000 0.00000000 -1.19983652 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 -1.1998365239
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.9001634761
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 C z 3
2 O z 6
Symmetry B1 ( 2)
3 C x 1
4 O x 4
Symmetry B2 ( 3)
5 C y 2
6 O y 5
Interatomic separations (in Angstrom):
--------------------------------------
C O
------ ------
C : 0.000000
O : 1.111272 0.000000
Max interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr)
between atoms 2 and 1, "O " and "C ".
Min YX interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: O C 1.111272
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 8.466909 0.000000 1.000000 0.000000
IC 8.466909 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 59688.73 MHz ( 1.991002 cm-1)
@ Nuclear repulsion energy : 22.857142857143 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 0.00228867 0.00581721 0.01940412
Time used in DERHAM is 0.12 seconds
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% )
HERMIT - Megabytes written: 133.668
Time used in TWOINT is 4.41 seconds
Total CPU time used in HERMIT: 4.72 seconds
Total wall time used in HERMIT: 1.19 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
-20.686325 -11.350468 -1.586215 -0.796010 -0.452965
-0.132918
Huckel EWMO eigenvalues for symmetry : 2
-0.720581 -0.302519
Huckel EWMO eigenvalues for symmetry : 3
-0.720581 -0.302519
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 14:03:02 2020
Host name : nazare050.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 140 | 60 32 32 16
@ Number of basis functions 140 | 60 32 32 16
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 1.20 seconds
WALL time used in FORMSUP is 0.62 seconds
@ 1 -112.489123718 2.70D+00 -1.12D+02 5 1 1 0
Virial theorem: -V/T = 2.005871
@ MULPOP C 0.27; O -0.27;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -112.775834376 5.57D-01 -2.87D-01 5 1 1 0
Virial theorem: -V/T = 1.996894
@ MULPOP C 0.20; O -0.20;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -112.789212616 1.19D-01 -1.34D-02 5 1 1 0
Virial theorem: -V/T = 2.000338
@ MULPOP C 0.19; O -0.19;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -112.790459417 3.20D-02 -1.25D-03 5 1 1 0
Virial theorem: -V/T = 2.000652
@ MULPOP C 0.15; O -0.15;
-----------------------------------------------------------------------------
@ 5 -112.790524910 2.28D-02 -6.55D-05 5 1 1 0
Virial theorem: -V/T = 2.000312
@ MULPOP C 0.16; O -0.16;
-----------------------------------------------------------------------------
@ 6 -112.790547166 2.57D-03 -2.23D-05 5 1 1 0
Virial theorem: -V/T = 2.000509
@ MULPOP C 0.15; O -0.15;
-----------------------------------------------------------------------------
@ 7 -112.790547834 4.71D-04 -6.68D-07 5 1 1 0
Virial theorem: -V/T = 2.000509
@ MULPOP C 0.15; O -0.15;
-----------------------------------------------------------------------------
@ 8 -112.790547855 1.09D-04 -2.07D-08 5 1 1 0
Virial theorem: -V/T = 2.000511
@ MULPOP C 0.15; O -0.15;
-----------------------------------------------------------------------------
@ 9 -112.790547856 1.13D-05 -1.13D-09 5 1 1 0
Virial theorem: -V/T = 2.000511
@ MULPOP C 0.15; O -0.15;
-----------------------------------------------------------------------------
@ 10 -112.790547856 1.52D-06 -1.88D-11 5 1 1 0
Virial theorem: -V/T = 2.000511
@ MULPOP C 0.15; O -0.15;
-----------------------------------------------------------------------------
@ 11 -112.790547856 3.27D-07 -2.84D-13 5 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -112.790547856107 3.27D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 14
Orbital occupations : 5 1 1 0
Sym Hartree-Fock orbital energies
1 A1 -20.66417402 -11.35223087 -1.53327099 -0.80584479 -0.55264023
0.19644336 0.22479751 0.41279886 0.56295685 0.66630615
0.73057934 0.83710770 1.13472455 1.20374211 1.30441599
1.66855824 1.72970346 1.89140282 2.07984809 2.14432838
2.15189987 2.53915580 3.25279881 3.57531751 3.78922441
2 B1 -0.64755055 0.13070241 0.29647853 0.56871595 0.76928574
0.98362423 1.59651257 1.86952545 1.89377905 2.10822708
2.30104567 2.86963493 3.43488910 3.96142548 4.05391223
4.56988648 5.08325217 5.26459167 6.19677976 6.23886028
6.42943526
3 B2 -0.64755055 0.13070241 0.29647853 0.56871595 0.76928574
0.98362423 1.59651257 1.86952545 1.89377905 2.10822708
2.30104567 2.86963493 3.43488910 3.96142548 4.05391223
4.56988648 5.08325217 5.26459167 6.19677976 6.23886028
6.42943526
4 A2 0.56295685 1.30441599 1.72970346 2.15189987 3.78922441
3.89692159 4.20600203 5.05670177 6.10756664 6.30927183
7.42924216 9.27021308 10.54802404 11.84156609 12.16604239
21.72595408
E(LUMO) : 0.13070241 au (symmetry 3)
- E(HOMO) : -0.55264023 au (symmetry 1)
------------------------------------------
gap : 0.68334264 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 2.512 0.949
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -112.790547856107
@ Nuclear repulsion: 22.857142857143
@ Electronic energy: -135.647690713250
@ Final gradient norm: 0.000000327293
Date and time (Linux) : Wed Jan 22 14:03:03 2020
Host name : nazare050.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 22Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :s 0.0001 1.0025 -0.0141 -0.0055 -0.0002 0.0100 0.0049
2 C :s 0.0004 0.0125 0.4465 0.5433 0.6058 -0.1488 -0.2806
3 C :s 0.0000 0.0024 0.0073 0.0146 -0.0313 -1.0372 -1.1113
4 C :s -0.0030 -0.0119 -0.1357 -0.0535 0.1304 1.3675 -1.8600
5 C :s -0.0002 -0.0059 -0.1065 -0.1423 0.2263 6.0435 2.5802
6 C :pz 0.0004 0.0154 0.3629 0.2160 -0.7163 0.1398 0.1531
7 C :pz -0.0009 -0.0077 -0.0147 -0.0048 0.0013 -0.1303 -0.0656
8 C :pz 0.0002 -0.0096 -0.1327 -0.0638 0.1630 1.7590 -1.0692
9 C :pz -0.0001 -0.0039 -0.0848 -0.0742 0.1126 1.6261 -2.1682
10 C :dxx -0.0001 -0.0009 -0.0040 -0.0018 0.0049 0.0137 0.0295
11 C :dyy -0.0001 -0.0009 -0.0040 -0.0018 0.0049 0.0137 0.0295
12 C :dzz 0.0002 -0.0011 0.0119 0.0083 -0.0047 0.0201 0.0121
13 C :dxx 0.0005 0.0014 -0.0008 0.0004 -0.0052 -0.2029 -0.2841
14 C :dyy 0.0005 0.0014 -0.0008 0.0004 -0.0052 -0.2029 -0.2841
15 C :dzz -0.0011 0.0034 -0.0015 -0.0003 -0.0130 -0.1791 -0.3089
16 C :dxx 0.0001 0.0005 -0.0031 0.0046 -0.0033 -0.6873 -0.7496
17 C :dyy 0.0001 0.0005 -0.0031 0.0046 -0.0033 -0.6873 -0.7496
18 C :dzz 0.0001 0.0004 0.0047 0.0084 -0.0029 -0.2552 -1.3385
21 C :fzzz 0.0000 0.0002 0.0028 0.0017 -0.0012 -0.0008 -0.0171
22 C :fxxz -0.0003 0.0002 0.0005 -0.0009 -0.0061 -0.1034 0.0074
23 C :fyyz -0.0003 0.0002 0.0005 -0.0009 -0.0061 -0.1034 0.0074
24 C :fzzz -0.0002 0.0004 0.0035 0.0013 -0.0055 -0.0435 -0.0685
25 C :g500 -0.0000 -0.0002 -0.0004 -0.0001 0.0007 0.0021 0.0103
26 C :g500 -0.0001 -0.0003 -0.0008 -0.0002 0.0014 0.0041 0.0206
27 C :g500 0.0000 -0.0005 0.0007 0.0005 0.0011 0.0084 0.0166
28 C :g500 -0.0000 -0.0002 -0.0004 -0.0001 0.0007 0.0021 0.0103
29 C :g500 0.0000 -0.0005 0.0007 0.0005 0.0011 0.0084 0.0166
30 C :g500 0.0001 -0.0003 0.0020 0.0014 -0.0002 0.0106 -0.0024
31 O :s 1.0019 -0.0003 -0.0098 0.0011 -0.0007 -0.0334 0.0191
32 O :s 0.0084 0.0015 0.8147 -0.4530 -0.0743 -0.3313 0.1914
33 O :s 0.0003 -0.0003 0.0099 -0.0005 -0.0003 0.4249 -0.3185
34 O :s -0.0020 0.0001 -0.0463 -0.0509 0.0142 0.0496 0.1826
35 O :s -0.0037 0.0011 -0.1006 -0.1048 -0.0655 -5.9195 5.6778
36 O :pz -0.0091 -0.0012 -0.2517 -0.7548 0.3662 -0.0611 -0.0375
37 O :pz 0.0063 0.0006 0.0088 0.0025 -0.0018 -0.0730 0.1715
38 O :pz -0.0011 -0.0046 0.0162 0.0747 -0.0201 0.6082 -1.2012
39 O :pz 0.0022 -0.0002 0.0486 0.0599 0.0124 1.0470 -1.3563
40 O :dxx -0.0007 -0.0000 0.0009 -0.0025 0.0008 0.0134 -0.0089
41 O :dyy -0.0007 -0.0000 0.0009 -0.0025 0.0008 0.0134 -0.0089
43 O :dxx 0.0008 -0.0001 -0.0040 -0.0025 0.0022 0.0271 -0.0179
44 O :dyy 0.0008 -0.0001 -0.0040 -0.0025 0.0022 0.0271 -0.0179
45 O :dzz 0.0017 0.0001 0.0084 0.0126 -0.0070 0.0430 -0.0452
46 O :dxx 0.0003 -0.0001 0.0040 -0.0072 0.0066 0.3992 -0.2846
47 O :dyy 0.0003 -0.0001 0.0040 -0.0072 0.0066 0.3992 -0.2846
48 O :dzz 0.0010 0.0008 0.0159 0.0038 -0.0038 0.2489 -0.1087
52 O :fxxz 0.0004 0.0006 0.0014 -0.0033 0.0005 -0.0252 0.0890
53 O :fyyz 0.0004 0.0006 0.0014 -0.0033 0.0005 -0.0252 0.0890
54 O :fzzz 0.0003 0.0002 -0.0005 -0.0047 0.0025 -0.0181 0.0643
56 O :g500 -0.0003 -0.0000 0.0010 -0.0005 -0.0000 0.0103 -0.0084
Orbital 8 9 10 11 12 13 14
1 C :s 0.0046 -0.0000 0.0106 0.0042 -0.0526 0.0149 -0.0052
2 C :s 0.0972 -0.0000 -0.0634 0.1057 -0.8581 0.3968 -0.2317
3 C :s 0.2902 0.0000 -1.2256 -0.0481 3.7460 -1.1568 0.5441
4 C :s 6.1715 -0.0000 1.4129 3.1565 -0.2137 8.1775 9.9480
5 C :s -0.5890 -0.0000 4.2380 3.9759 -5.7664 2.0698 0.3678
6 C :pz 0.0677 -0.0000 -0.3102 0.1050 0.3527 0.7348 -1.0917
7 C :pz -1.1214 -0.0000 0.7416 -0.7583 -0.3649 -2.2078 -4.6328
8 C :pz 9.3570 0.0000 -2.2561 4.6601 3.8255 13.7108 26.7115
9 C :pz -0.1261 0.0000 2.1138 1.9102 1.0291 1.4266 0.5631
10 C :dxx 0.0057 -0.2035 -0.0315 0.0040 -0.0684 -0.0289 0.0234
11 C :dyy 0.0057 0.2035 -0.0315 0.0040 -0.0684 -0.0289 0.0234
12 C :dzz -0.0214 0.0000 0.0796 0.0147 -0.0405 0.0832 -0.0287
13 C :dxx -0.0650 1.0537 -0.0433 -0.0549 0.7804 0.0829 -0.1282
14 C :dyy -0.0650 -1.0537 -0.0433 -0.0549 0.7804 0.0829 -0.1282
15 C :dzz 0.5401 -0.0000 -0.4483 0.0947 0.9341 -0.5205 0.8015
16 C :dxx 0.4528 -0.6491 -1.0858 0.2958 2.1195 -0.3270 0.8877
17 C :dyy 0.4528 0.6491 -1.0858 0.2958 2.1195 -0.3270 0.8877
18 C :dzz 1.6904 0.0000 0.4945 0.3300 3.1227 3.0590 3.2703
19 C :fxxz -0.0261 0.0006 0.0198 -0.0219 -0.0008 -0.0301 -0.0929
20 C :fyyz -0.0261 -0.0006 0.0198 -0.0219 -0.0008 -0.0301 -0.0929
21 C :fzzz 0.0014 -0.0000 0.0227 -0.0051 0.0284 0.0009 -0.0308
22 C :fxxz -0.6717 -0.0123 0.2800 -0.3625 -0.1972 -1.0145 -2.2424
23 C :fyyz -0.6717 0.0123 0.2800 -0.3625 -0.1972 -1.0145 -2.2424
24 C :fzzz -0.5016 -0.0000 0.4614 -0.3495 -0.0788 -0.6018 -1.9537
25 C :g500 0.0037 -0.0979 -0.0162 0.0020 -0.0181 -0.0216 0.0106
26 C :g500 0.0074 -0.0000 -0.0323 0.0041 -0.0362 -0.0432 0.0213
27 C :g500 -0.0173 -0.0990 0.0102 0.0041 -0.0389 0.0060 -0.0191
28 C :g500 0.0037 0.0979 -0.0162 0.0020 -0.0181 -0.0216 0.0106
29 C :g500 -0.0173 0.0990 0.0102 0.0041 -0.0389 0.0060 -0.0191
30 C :g500 -0.0066 0.0000 0.0437 0.0017 -0.0026 0.0878 0.0061
31 O :s 0.0259 -0.0000 -0.0162 -0.1336 -0.0047 0.0142 0.0134
32 O :s 0.0095 -0.0000 0.2248 -0.1921 0.0434 -0.1284 0.2802
33 O :s 0.0764 0.0000 0.2800 1.7538 0.2915 0.0006 0.5036
34 O :s -1.5270 0.0000 -0.6648 2.4492 -0.4214 -2.5755 -1.6763
35 O :s -7.1706 -0.0000 -4.1706 -17.9674 -7.7815 -11.8101 -17.8346
36 O :pz -0.2246 0.0000 -0.2370 0.1057 -0.0921 0.7625 0.0484
37 O :pz -0.1109 0.0000 -0.3710 -0.0237 -0.3434 -1.1004 -0.4707
38 O :pz 1.5789 -0.0000 2.1047 0.4293 2.3142 6.7409 4.1107
39 O :pz 4.3412 0.0000 -0.6539 3.4103 2.1547 1.7308 5.5808
40 O :dxx -0.0038 -0.0040 0.0101 0.0543 0.0075 -0.0064 0.0134
41 O :dyy -0.0038 0.0040 0.0101 0.0543 0.0075 -0.0064 0.0134
42 O :dzz -0.0231 0.0000 0.0029 0.0502 -0.0118 -0.0158 -0.0365
43 O :dxx -0.0118 0.0015 0.0210 0.1164 0.0176 0.0034 0.0351
44 O :dyy -0.0118 -0.0015 0.0210 0.1164 0.0176 0.0034 0.0351
45 O :dzz 0.0717 -0.0000 0.0138 0.1626 0.0489 -0.0336 0.0648
46 O :dxx -0.0065 -0.0186 0.1997 1.7608 0.2634 -0.2102 0.4422
47 O :dyy -0.0065 0.0186 0.1997 1.7608 0.2634 -0.2102 0.4422
48 O :dzz -0.5971 0.0000 0.1820 1.5383 -0.0296 -0.0715 -0.5692
49 O :fxxz 0.0015 0.0006 -0.0089 -0.0013 -0.0109 -0.0277 -0.0075
50 O :fyyz 0.0015 -0.0006 -0.0089 -0.0013 -0.0109 -0.0277 -0.0075
51 O :fzzz 0.0011 0.0000 -0.0035 -0.0035 -0.0066 -0.0129 -0.0031
52 O :fxxz -0.0539 -0.0002 -0.1501 -0.0320 -0.1987 -0.5133 -0.2595
53 O :fyyz -0.0539 0.0002 -0.1501 -0.0320 -0.1987 -0.5133 -0.2595
54 O :fzzz 0.0207 0.0000 -0.1768 0.0000 -0.1429 -0.5437 -0.1296
55 O :g500 0.0020 -0.0011 0.0035 0.0199 0.0047 0.0020 0.0089
56 O :g500 0.0040 0.0000 0.0071 0.0397 0.0094 0.0039 0.0179
57 O :g500 -0.0096 -0.0006 0.0032 0.0348 -0.0027 -0.0181 -0.0129
58 O :g500 0.0020 0.0011 0.0035 0.0199 0.0047 0.0020 0.0089
59 O :g500 -0.0096 0.0006 0.0032 0.0348 -0.0027 -0.0181 -0.0129
60 O :g500 -0.0159 0.0000 -0.0003 0.0143 -0.0115 -0.0136 -0.0230
Orbital 15
10 C :dxx -0.0791
11 C :dyy 0.0791
13 C :dxx 0.4635
14 C :dyy -0.4635
16 C :dxx -0.3283
17 C :dyy 0.3283
22 C :fxxz 0.0530
23 C :fyyz -0.0530
25 C :g500 -0.0394
27 C :g500 -0.0475
28 C :g500 0.0394
29 C :g500 0.0475
40 O :dxx 0.0381
41 O :dyy -0.0381
43 O :dxx -0.1126
44 O :dyy 0.1126
46 O :dxx 0.5464
47 O :dyy -0.5464
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :px -0.4576 -0.5570 -0.6101 0.2728 0.1870 -1.1762 -0.1910
2 C :px 0.0058 -0.2331 1.0261 -0.0363 0.0905 -2.9320 -0.5378
3 C :px 0.0702 1.0400 -4.7426 -0.3487 0.2422 12.7092 -0.3149
4 C :px 0.0625 -0.9811 1.7155 -1.3344 0.7441 -1.1058 -0.7966
5 C :dxz -0.0125 0.0026 0.0222 -0.0111 0.3714 0.0401 -0.1214
6 C :dxz -0.0281 0.0258 -0.1404 -0.0957 -1.8403 -0.2281 0.6061
7 C :dxz -0.0262 -0.0377 0.0301 -0.6570 2.2455 0.4701 -1.9680
8 C :fxxx -0.0001 -0.0075 0.0258 0.0007 0.0047 -0.0669 -0.0101
9 C :fxyy -0.0001 -0.0075 0.0258 0.0007 0.0047 -0.0669 -0.0101
10 C :fxzz -0.0049 -0.0061 0.0236 -0.0106 0.0062 -0.0622 -0.0410
11 C :fxxx -0.0021 -0.1162 0.4833 0.0208 0.0169 -1.3609 -0.1213
12 C :fxyy -0.0021 -0.1162 0.4833 0.0208 0.0169 -1.3609 -0.1213
13 C :fxzz -0.0079 -0.1238 0.4758 -0.1345 0.2176 -1.3019 -0.6897
14 C :g500 0.0001 -0.0012 0.0121 0.0017 0.1744 0.0208 -0.0696
15 C :g500 0.0001 -0.0012 0.0121 0.0017 0.1744 0.0208 -0.0696
16 C :g500 -0.0015 -0.0025 0.0099 -0.0150 0.2008 0.0310 -0.1417
17 O :px -0.8016 0.4515 0.1187 -0.6221 -0.3040 -0.0869 0.2016
18 O :px 0.0116 0.1269 0.0482 1.0727 0.5685 0.2114 0.3935
19 O :px -0.0166 -0.4628 -0.1930 -3.9972 -2.3562 -0.8276 -0.9070
20 O :px 0.0208 0.5076 0.2395 2.9236 -1.2842 -0.3282 2.3229
21 O :dxz 0.0046 0.0013 0.0026 -0.0076 0.0023 0.0103 -0.0688
22 O :dxz 0.0131 0.0095 0.0193 0.0515 -0.0387 -0.0143 0.1575
23 O :dxz 0.0258 -0.0275 0.0022 -0.3805 0.3897 0.1810 -2.3381
24 O :fxxx -0.0002 0.0025 0.0016 0.0193 0.0070 0.0024 0.0137
25 O :fxyy -0.0002 0.0025 0.0016 0.0193 0.0070 0.0024 0.0137
26 O :fxzz -0.0015 0.0014 0.0009 0.0138 0.0081 -0.0010 0.0023
27 O :fxxx 0.0027 0.0550 0.0255 0.4531 0.2319 0.0818 0.1885
28 O :fxyy 0.0027 0.0550 0.0255 0.4531 0.2319 0.0818 0.1885
29 O :fxzz -0.0020 0.0606 0.0285 0.5203 0.1610 0.0428 0.4363
30 O :g500 0.0003 0.0000 0.0000 -0.0021 0.0022 0.0016 -0.0100
31 O :g500 0.0003 0.0000 0.0000 -0.0021 0.0022 0.0016 -0.0100
32 O :g500 0.0010 -0.0004 -0.0009 -0.0073 0.0067 0.0066 -0.0326
Orbital 8 9 10 11
1 C :px 0.0000 0.1288 -0.0608 1.0006
2 C :px -0.0000 0.0292 0.1137 -2.5960
3 C :px 0.0000 0.1380 -0.2083 11.7968
4 C :px -0.0000 0.1028 0.5228 -1.2616
5 C :dxz -0.0000 -0.7375 0.4906 0.1374
6 C :dxz -0.0000 4.5746 -2.8645 -0.8298
7 C :dxz 0.0000 -1.0252 0.9159 0.1473
8 C :fxxx -0.0233 -0.0091 0.0098 -0.0943
9 C :fxyy 0.0700 -0.0091 0.0098 -0.0943
10 C :fxzz 0.0000 0.0049 -0.0312 -0.1115
11 C :fxxx 0.2136 -0.0550 -0.1378 -1.7171
12 C :fxyy -0.6407 -0.0550 -0.1378 -1.7171
13 C :fxzz 0.0000 -0.1391 0.7327 -1.7152
14 C :g500 0.0015 -0.3775 0.2412 0.0643
15 C :g500 -0.0045 -0.3775 0.2412 0.0643
16 C :g500 0.0000 -0.3992 0.2850 0.0539
17 O :px -0.0000 -0.6092 -0.2552 0.1032
18 O :px 0.0000 -3.0711 -2.0646 0.5719
19 O :px -0.0000 11.2274 6.9189 -1.8289
20 O :px -0.0000 -0.8427 -1.1798 0.1083
21 O :dxz 0.0000 0.0090 -0.0249 0.0002
22 O :dxz -0.0000 -0.0952 0.1164 0.0340
23 O :dxz 0.0000 0.2907 -0.1954 -0.2102
24 O :fxxx -0.0008 -0.0488 -0.0329 0.0085
25 O :fxyy 0.0025 -0.0488 -0.0329 0.0085
26 O :fxzz -0.0000 -0.0374 -0.0283 0.0017
27 O :fxxx 0.0095 -1.2882 -0.8450 0.2213
28 O :fxyy -0.0285 -1.2882 -0.8450 0.2213
29 O :fxzz 0.0000 -1.3032 -1.0146 0.2933
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :py -0.4576 -0.5570 -0.6101 0.2728 0.1870 -1.1762 -0.1910
2 C :py 0.0058 -0.2331 1.0261 -0.0363 0.0905 -2.9320 -0.5378
3 C :py 0.0702 1.0400 -4.7426 -0.3487 0.2422 12.7092 -0.3149
4 C :py 0.0625 -0.9811 1.7155 -1.3344 0.7441 -1.1058 -0.7966
5 C :dyz -0.0125 0.0026 0.0222 -0.0111 0.3714 0.0401 -0.1214
6 C :dyz -0.0281 0.0258 -0.1404 -0.0957 -1.8403 -0.2281 0.6061
7 C :dyz -0.0262 -0.0377 0.0301 -0.6570 2.2455 0.4701 -1.9680
8 C :fxxy -0.0001 -0.0075 0.0258 0.0007 0.0047 -0.0669 -0.0101
9 C :fyyy -0.0001 -0.0075 0.0258 0.0007 0.0047 -0.0669 -0.0101
10 C :fyzz -0.0049 -0.0061 0.0236 -0.0106 0.0062 -0.0622 -0.0410
11 C :fxxy -0.0021 -0.1162 0.4833 0.0208 0.0169 -1.3609 -0.1213
12 C :fyyy -0.0021 -0.1162 0.4833 0.0208 0.0169 -1.3609 -0.1213
13 C :fyzz -0.0079 -0.1238 0.4758 -0.1345 0.2176 -1.3019 -0.6897
14 C :g500 0.0001 -0.0012 0.0121 0.0017 0.1744 0.0208 -0.0696
15 C :g500 0.0001 -0.0012 0.0121 0.0017 0.1744 0.0208 -0.0696
16 C :g500 -0.0015 -0.0025 0.0099 -0.0150 0.2008 0.0310 -0.1417
17 O :py -0.8016 0.4515 0.1187 -0.6221 -0.3040 -0.0869 0.2016
18 O :py 0.0116 0.1269 0.0482 1.0727 0.5685 0.2114 0.3935
19 O :py -0.0166 -0.4628 -0.1930 -3.9972 -2.3562 -0.8276 -0.9070
20 O :py 0.0208 0.5076 0.2395 2.9236 -1.2842 -0.3282 2.3229
21 O :dyz 0.0046 0.0013 0.0026 -0.0076 0.0023 0.0103 -0.0688
22 O :dyz 0.0131 0.0095 0.0193 0.0515 -0.0387 -0.0143 0.1575
23 O :dyz 0.0258 -0.0275 0.0022 -0.3805 0.3897 0.1810 -2.3381
24 O :fxxy -0.0002 0.0025 0.0016 0.0193 0.0070 0.0024 0.0137
25 O :fyyy -0.0002 0.0025 0.0016 0.0193 0.0070 0.0024 0.0137
26 O :fyzz -0.0015 0.0014 0.0009 0.0138 0.0081 -0.0010 0.0023
27 O :fxxy 0.0027 0.0550 0.0255 0.4531 0.2319 0.0818 0.1885
28 O :fyyy 0.0027 0.0550 0.0255 0.4531 0.2319 0.0818 0.1885
29 O :fyzz -0.0020 0.0606 0.0285 0.5203 0.1610 0.0428 0.4363
30 O :g500 0.0003 0.0000 0.0000 -0.0021 0.0022 0.0016 -0.0100
31 O :g500 0.0003 0.0000 0.0000 -0.0021 0.0022 0.0016 -0.0100
32 O :g500 0.0010 -0.0004 -0.0009 -0.0073 0.0067 0.0066 -0.0326
Orbital 8 9 10 11
1 C :py -0.0000 0.1288 -0.0608 1.0006
2 C :py 0.0000 0.0292 0.1137 -2.5960
3 C :py 0.0000 0.1380 -0.2083 11.7968
4 C :py -0.0000 0.1028 0.5228 -1.2616
5 C :dyz 0.0000 -0.7375 0.4906 0.1374
6 C :dyz 0.0000 4.5746 -2.8645 -0.8298
7 C :dyz 0.0000 -1.0252 0.9159 0.1473
8 C :fxxy 0.0700 -0.0091 0.0098 -0.0943
9 C :fyyy -0.0233 -0.0091 0.0098 -0.0943
10 C :fyzz 0.0000 0.0049 -0.0312 -0.1115
11 C :fxxy -0.6407 -0.0550 -0.1378 -1.7171
12 C :fyyy 0.2136 -0.0550 -0.1378 -1.7171
13 C :fyzz 0.0000 -0.1391 0.7327 -1.7152
14 C :g500 -0.0045 -0.3775 0.2412 0.0643
15 C :g500 0.0015 -0.3775 0.2412 0.0643
16 C :g500 0.0000 -0.3992 0.2850 0.0539
17 O :py -0.0000 -0.6092 -0.2552 0.1032
18 O :py 0.0000 -3.0711 -2.0646 0.5719
19 O :py -0.0000 11.2274 6.9189 -1.8289
20 O :py -0.0000 -0.8427 -1.1798 0.1083
21 O :dyz 0.0000 0.0090 -0.0249 0.0002
22 O :dyz -0.0000 -0.0952 0.1164 0.0340
23 O :dyz 0.0000 0.2907 -0.1954 -0.2102
24 O :fxxy 0.0025 -0.0488 -0.0329 0.0085
25 O :fyyy -0.0008 -0.0488 -0.0329 0.0085
26 O :fyzz 0.0000 -0.0374 -0.0283 0.0017
27 O :fxxy -0.0285 -1.2882 -0.8450 0.2213
28 O :fyyy 0.0095 -1.2882 -0.8450 0.2213
29 O :fyzz 0.0000 -1.3032 -1.0146 0.2933
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :dxy -0.4069 -0.1581 1.1594 -0.0336 2.5687 -0.7916 -0.1943
2 C :dxy 2.1074 0.9271 -6.9677 0.2069 -11.6201 3.9915 1.1362
3 C :dxy -1.2981 -0.6567 1.1444 0.3323 1.0174 -0.3835 0.2201
4 C :fxyz 0.0013 -0.0145 -0.0099 -0.1131 -0.0012 -0.1091 0.0208
5 C :fxyz -0.0245 0.1059 0.0391 1.3263 0.0638 0.4874 0.5941
6 C :g500 -0.1958 -0.0788 0.5966 -0.0178 1.2369 -0.3590 -0.0938
7 C :g500 -0.1958 -0.0788 0.5966 -0.0178 1.2369 -0.3590 -0.0938
8 C :g500 -0.1981 -0.0950 0.6011 0.0208 1.2368 -0.4799 -0.0097
9 O :dxy -0.0080 0.0761 0.0151 -0.0114 0.0099 -0.0006 0.0242
10 O :dxy 0.0030 -0.2252 -0.0859 0.0435 -0.1612 -0.6034 0.7177
11 O :dxy -0.0372 1.0928 0.1760 -0.9591 0.0609 0.1181 -1.1417
12 O :fxyz 0.0011 -0.0006 0.0011 -0.0126 -0.0153 -0.0584 -0.0727
13 O :fxyz -0.0004 -0.0126 0.0404 0.0856 0.1783 0.8394 0.9723
14 O :g500 -0.0022 0.0126 0.0048 0.0051 0.0020 -0.0173 0.0359
15 O :g500 -0.0022 0.0126 0.0048 0.0051 0.0020 -0.0173 0.0359
16 O :g500 -0.0013 0.0174 0.0005 -0.0130 0.0025 -0.0062 0.0284
Orbital 8 9 10
1 C :dxy 0.0000 -0.3374 0.2549
2 C :dxy -0.0000 1.8980 -1.5685
3 C :dxy 0.0000 0.0733 0.1039
4 C :fxyz 0.0000 -0.5146 -1.0275
5 C :fxyz -0.0000 0.9537 0.2007
6 C :g500 -0.2883 -0.2871 0.2013
7 C :g500 0.2883 -0.2871 0.2013
8 C :g500 0.0000 0.6222 -0.1752
9 O :dxy 0.0000 -0.0610 0.0902
10 O :dxy -0.0000 0.0346 -0.0727
11 O :dxy 0.0000 -0.6720 0.0547
12 O :fxyz -0.0000 -0.0359 0.0625
13 O :fxyz -0.0000 0.8198 -0.5196
14 O :g500 -0.0068 -0.0310 0.0549
15 O :g500 0.0068 -0.0310 0.0549
16 O :g500 0.0000 -0.0816 -0.0478
Total CPU time used in SIRIUS : 2.61 seconds
Total wall time used in SIRIUS : 0.97 seconds
Date and time (Linux) : Wed Jan 22 14:03:03 2020
Host name : nazare050.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 337
Number of t2 amplitudes : 118408
Total number of amplitudes in ccsd : 118745
Iter. 1: Coupled cluster MP2 energy : -113.2427736653456236
Iter. 1: Coupled cluster CC2 energy : -113.2422996898534393
Iter. 2: Coupled cluster CC2 energy : -113.2488614116440999
Iter. 3: Coupled cluster CC2 energy : -113.2508674510251865
Iter. 4: Coupled cluster CC2 energy : -113.2506935453365173
Iter. 5: Coupled cluster CC2 energy : -113.2506602123744557
Iter. 6: Coupled cluster CC2 energy : -113.2506685242313864
Iter. 7: Coupled cluster CC2 energy : -113.2506691233072615
Iter. 8: Coupled cluster CC2 energy : -113.2506688053439490
Iter. 9: Coupled cluster CC2 energy : -113.2506687840826345
Iter. 10: Coupled cluster CC2 energy : -113.2506687721638912
Iter. 11: Coupled cluster CC2 energy : -113.2506687691778922
CC2 energy converged to within 0.10D-07 is -113.250668769178
Final 2-norm of the CC vector function: 1.89365387D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.7905478561
Total MP2 energy: -113.2427736653
Total CC2 energy: -113.2506687692
+--------------------------------------------+
! 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 0.4063721023 11.0579474084
2 0.4695471578 12.7770281151
3 0.5046485434 13.7321854061
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.844296666858313
@@ 1 2 -112.781121611396969
@@ 1 3 -112.746020225754918
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0579 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3771 %
Double Excitation Contribution : 3.6229 %
||T1||/||T2|| : 5.1577
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 | | 0.639540 |
| 2 2 | 2 1 | 277 | | 0.250313 |
| 3 3 | 1 1 | 307 | | -0.639542 |
| 3 3 | 2 1 | 308 | | -0.250305 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.057885 |
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.042807 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.057886 |
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | 0.042806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.196344
Printed all double excitations greater than 0.038068
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3610 %
Double Excitation Contribution : 4.6390 %
||T1||/||T2|| : 4.5339
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 | | 0.895749 |
| 2 2 | 1 1 | 276 | | 0.236284 |
| 3 3 | 1 1 | 307 | | 0.236283 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.060101 |
| 2 1 2 1 | 1 1 1 4 | 276 166 | 38116 | 0.044421 |
| 2 1 2 1 | 1 1 1 5 | 276 221 | 38171 | 0.048680 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.058775 |
| 3 1 3 1 | 1 1 1 4 | 307 166 | 47137 | 0.044422 |
| 3 1 3 1 | 1 1 1 5 | 307 221 | 47192 | 0.048680 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.058775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.195306
Printed all double excitations greater than 0.043077
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1219 %
Double Excitation Contribution : 3.8781 %
||T1||/||T2|| : 4.9786
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 | | 0.906797 |
| 2 2 | 1 1 | 276 | | 0.201148 |
| 3 3 | 1 1 | 307 | | 0.201148 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.043427 |
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.061678 |
| 2 1 2 1 | 1 2 1 4 | 276 167 | 38117 | 0.041751 |
| 2 1 2 1 | 2 2 1 5 | 277 222 | 38448 | 0.044886 |
| 3 1 3 1 | 1 2 1 4 | 307 167 | 47138 | 0.041750 |
| 3 1 3 1 | 2 2 1 5 | 308 222 | 47500 | 0.044886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.196084
Printed all double excitations greater than 0.039386
--------------------------
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 0.3367543037 9.1635507422
2 0.3677094428 10.0058829265
3 0.4452638938 12.1162468883
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.913914465484552
@@ 1 2 -112.882959326346864
@@ 1 3 -112.805404875404861
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0904 %
Double Excitation Contribution (+/-): 0.4313 % / 0.4783 %
||T1||/||T2|| : 10.4375
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 | | 0.632003 |
| 2 2 | 2 1 | 277 | | 0.264836 |
| 3 3 | 1 1 | 307 | | 0.631989 |
| 3 3 | 2 1 | 308 | | 0.264827 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.037863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.199088
Printed all double excitations greater than 0.019074
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9672 %
Double Excitation Contribution (+/-): 0.2283 % / 0.8045 %
||T1||/||T2|| : 9.7890
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 | | 0.639165 |
| 2 2 | 2 1 | 277 | | 0.259591 |
| 3 3 | 1 1 | 307 | | -0.639171 |
| 3 3 | 2 1 | 308 | | -0.259586 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | -0.044876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.198965
Printed all double excitations greater than 0.020325
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8562 %
Double Excitation Contribution (+/-): 0.3498 % / 0.7940 %
||T1||/||T2|| : 9.2965
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 | | 0.929259 |
| 1 1 | 2 5 | 222 | | 0.283846 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.025705 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.025705 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.198853
Printed all double excitations greater than 0.021390
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no.156
Start vector guessed from diagonal
... selected element no.126
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3261837400 8.8759110709
2 0.5172471793 14.0750117274
3 0.5371549632 14.6167300842
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.924485029223305
@@ 2 2 -112.733421589879143
@@ 2 3 -112.713513805968148
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0680 %
Double Excitation Contribution : 3.9320 %
||T1||/||T2|| : 4.9429
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 | | 0.904652 |
| 2 1 | 2 5 | 126 | | 0.292861 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.049541 |
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.047188 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.060667 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | 0.042112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.196029
Printed all double excitations greater than 0.039658
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1486 %
Double Excitation Contribution : 6.8514 %
||T1||/||T2|| : 3.6872
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 | | 0.805022 |
| 2 1 | 2 4 | 95 | | 0.282423 |
| 2 1 | 1 5 | 125 | | 0.277829 |
| 2 1 | 2 5 | 126 | | -0.321955 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.066276 |
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.084702 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.065472 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | -0.076507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.193027
Printed all double excitations greater than 0.052350
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6167 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9535 %
Double Excitation Contribution : 4.0465 %
||T1||/||T2|| : 4.8695
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 | | 0.372150 |
| 2 1 | 1 5 | 125 | | -0.202202 |
| 2 1 | 2 5 | 126 | | 0.856974 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.047619 |
| 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.046213 |
| 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | 0.045300 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | -0.055853 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.049607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.195912
Printed all double excitations greater than 0.040232
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no.156
Start vector guessed from diagonal
... selected element no.126
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2430519785 6.6137807703
2 0.4632291214 12.6051056001
3 0.5213437005 14.1864837399
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -113.007616790665878
@@ 2 2 -112.787439647760024
@@ 2 3 -112.729325068672608
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2794 %
Double Excitation Contribution (+/-): 0.1934 % / 0.5273 %
||T1||/||T2|| : 11.7373
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 | | 0.902170 |
| 2 1 | 2 5 | 126 | | 0.388927 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.019315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.199278
Printed all double excitations greater than 0.016978
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0908 %
Double Excitation Contribution (+/-): 0.5579 % / 1.3513 %
||T1||/||T2|| : 7.1678
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 | | -0.898723 |
| 2 1 | 2 4 | 95 | | -0.367272 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.035640 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.042297 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | -0.037746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.198082
Printed all double excitations greater than 0.027635
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7892 %
Double Excitation Contribution (+/-): 0.3348 % / 0.8760 %
||T1||/||T2|| : 9.0327
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 156 | | -0.217967 |
| 2 1 | 1 5 | 125 | | -0.378021 |
| 2 1 | 2 5 | 126 | | 0.876316 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 26 32 3 3 | 88 142 | (-) 31954 | -0.022105 |
| 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.025067 |
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.023735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.198786
Printed all double excitations greater than 0.022007
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no.172
Start vector guessed from diagonal
... selected element no.126
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3261837400 8.8759110709
2 0.5172471793 14.0750117274
3 0.5371549632 14.6167300842
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.924485029223305
@@ 3 2 -112.733421589879200
@@ 3 3 -112.713513805968390
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0680 %
Double Excitation Contribution : 3.9320 %
||T1||/||T2|| : 4.9429
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 | | 0.904652 |
| 3 1 | 2 5 | 126 | | 0.292861 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.060667 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.047188 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.049541 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | 0.042112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.196029
Printed all double excitations greater than 0.039658
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1486 %
Double Excitation Contribution : 6.8514 %
||T1||/||T2|| : 3.6872
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 | | 0.805022 |
| 3 1 | 2 4 | 95 | | 0.282423 |
| 3 1 | 1 5 | 125 | | 0.277829 |
| 3 1 | 2 5 | 126 | | -0.321955 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.076507 |
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.065472 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.084702 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | -0.066276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.193027
Printed all double excitations greater than 0.052350
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6167 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9535 %
Double Excitation Contribution : 4.0465 %
||T1||/||T2|| : 4.8695
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 | | 0.372150 |
| 3 1 | 1 5 | 125 | | -0.202202 |
| 3 1 | 2 5 | 126 | | 0.856974 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.055853 |
| 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.046213 |
| 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | 0.045300 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | -0.047619 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.049607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.195912
Printed all double excitations greater than 0.040232
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no.172
Start vector guessed from diagonal
... selected element no.126
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2430519785 6.6137807703
2 0.4632291214 12.6051056001
3 0.5213437005 14.1864837399
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -113.007616790665892
@@ 3 2 -112.787439647760024
@@ 3 3 -112.729325068672864
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2794 %
Double Excitation Contribution (+/-): 0.1934 % / 0.5273 %
||T1||/||T2|| : 11.7373
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 | | 0.902170 |
| 3 1 | 2 5 | 126 | | 0.388927 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.019315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.199278
Printed all double excitations greater than 0.016978
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0908 %
Double Excitation Contribution (+/-): 0.5579 % / 1.3513 %
||T1||/||T2|| : 7.1678
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 | | -0.898723 |
| 3 1 | 2 4 | 95 | | -0.367272 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.037746 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.042297 |
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.035640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.198082
Printed all double excitations greater than 0.027635
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7892 %
Double Excitation Contribution (+/-): 0.3348 % / 0.8760 %
||T1||/||T2|| : 9.0327
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 172 | | -0.217967 |
| 3 1 | 1 5 | 125 | | -0.378021 |
| 3 1 | 2 5 | 126 | | 0.876316 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 26 32 4 3 | 119 142 | (-) 31985 | -0.022105 |
| 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.025067 |
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.023735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.198786
Printed all double excitations greater than 0.022007
*******************************************************************************
--------------------------
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. 81
Start vector guessed from diagonal
... selected element no.112
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 0.3949394083 10.7468479779
2 0.4063721668 11.0579491627
3 0.6443421965 17.5334430718
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.855729360913244
@@ 4 2 -112.844296602391566
@@ 4 3 -112.606326572670667
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7468 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2030 %
Double Excitation Contribution : 3.7970 %
||T1||/||T2|| : 5.0336
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 | | -0.635935 |
| 2 3 | 2 1 | 113 | | -0.252466 |
| 3 2 | 1 1 | 81 | | 0.635949 |
| 3 2 | 2 1 | 82 | | 0.252472 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.051403 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.051404 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.051404 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.051402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.196166
Printed all double excitations greater than 0.038972
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0579 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5754 %
Double Excitation Contribution : 4.4246 %
||T1||/||T2|| : 4.6477
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 | | 0.636879 |
| 2 3 | 2 1 | 113 | | 0.249271 |
| 3 2 | 1 1 | 81 | | 0.636870 |
| 3 2 | 2 1 | 82 | | 0.249267 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.054726 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.054728 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.060561 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.060559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.195525
Printed all double excitations greater than 0.042069
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5912 %
Double Excitation Contribution : 5.4088 %
||T1||/||T2|| : 4.1819
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 | | -0.247966 |
| 2 3 | 2 1 | 113 | | 0.634143 |
| 3 2 | 1 1 | 81 | | -0.247982 |
| 3 2 | 2 1 | 82 | | 0.634183 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | -0.069577 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | -0.064462 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.064458 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.069572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.194516
Printed all double excitations greater than 0.046514
*******************************************************************************
--------------------------
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. 81
Start vector guessed from diagonal
... selected element no.112
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 0.3677090144 10.0058712694
2 0.3940942949 10.7238512747
3 0.6420913586 17.4721946558
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.882959754735978
@@ 4 2 -112.856574474233099
@@ 4 3 -112.608577410612639
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9672 %
Double Excitation Contribution (+/-): 0.2283 % / 0.8045 %
||T1||/||T2|| : 9.7889
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 | | 0.639166 |
| 2 3 | 2 1 | 113 | | 0.259591 |
| 3 2 | 1 1 | 81 | | 0.639167 |
| 3 2 | 2 1 | 82 | | 0.259592 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.020991 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.020991 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.023890 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.023889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.198965
Printed all double excitations greater than 0.020326
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7161 %
Double Excitation Contribution (+/-): 0.2620 % / 1.0219 %
||T1||/||T2|| : 8.7687
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 | | 0.644585 |
| 2 3 | 2 1 | 113 | | 0.254447 |
| 3 2 | 1 1 | 81 | | -0.644572 |
| 3 2 | 2 1 | 82 | | -0.254445 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.023080 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.023079 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.028964 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.028965 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.198712
Printed all double excitations greater than 0.022662
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2657 %
Double Excitation Contribution (+/-): 0.4643 % / 1.2700 %
||T1||/||T2|| : 7.5273
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 | | -0.256032 |
| 2 3 | 2 1 | 113 | | 0.644378 |
| 3 2 | 1 1 | 81 | | -0.255985 |
| 3 2 | 2 1 | 82 | | 0.644265 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.034115 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.031497 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.031504 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.034123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.198258
Printed all double excitations greater than 0.026338
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 : -113.2506687691778922
Iter. 1: Coupled cluster CCSD energy : -113.2341108688927562
Iter. 2: Coupled cluster CCSD energy : -113.2427026257573743
Iter. 3: Coupled cluster CCSD energy : -113.2448204780129402
Iter. 4: Coupled cluster CCSD energy : -113.2448498644204733
Iter. 5: Coupled cluster CCSD energy : -113.2448741083664032
Iter. 6: Coupled cluster CCSD energy : -113.2448563373087325
Iter. 7: Coupled cluster CCSD energy : -113.2448514010978755
Iter. 8: Coupled cluster CCSD energy : -113.2448501813751420
Iter. 9: Coupled cluster CCSD energy : -113.2448496972972123
Iter. 10: Coupled cluster CCSD energy : -113.2448496762574592
Iter. 11: Coupled cluster CCSD energy : -113.2448496093932135
Iter. 12: Coupled cluster CCSD energy : -113.2448496044077473
CCSD energy converged to within 0.10D-07 is -113.244849604408
Final 2-norm of the CC vector function: 1.53368660D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.7905478561
Total RSTAR energy: -113.2506687692
Total CCSD energy: -113.2448496044
+--------------------------------------------+
! 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 0.3895166796 10.5992880244
2 0.4714230109 12.8280726743
3 0.5051191342 13.7449908332
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.855332924820445
@@ 1 2 -112.773426593535646
@@ 1 3 -112.739730470180959
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1896 %
Double Excitation Contribution : 5.8104 %
||T1||/||T2|| : 4.0262
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 | | 0.628353 |
| 2 2 | 2 1 | 277 | | 0.255126 |
| 3 3 | 1 1 | 307 | | -0.628353 |
| 3 3 | 2 1 | 308 | | -0.255126 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.072090 |
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.062638 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.072090 |
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | 0.062638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.194103
Printed all double excitations greater than 0.048209
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5421 %
Double Excitation Contribution : 6.4579 %
||T1||/||T2|| : 3.8059
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 | | 0.894007 |
| 2 2 | 1 1 | 276 | | 0.221051 |
| 3 3 | 1 1 | 307 | | 0.221051 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.063239 |
| 2 1 2 1 | 1 1 1 5 | 276 221 | 38171 | 0.060942 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.071559 |
| 3 1 3 1 | 1 1 1 5 | 307 221 | 47192 | 0.060942 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.071559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.193434
Printed all double excitations greater than 0.050825
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3475 %
Double Excitation Contribution : 5.6525 %
||T1||/||T2|| : 4.0855
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 | | 0.912822 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.055581 |
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.071998 |
| 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | -0.058149 |
| 2 1 2 1 | 2 2 1 5 | 277 222 | 38448 | 0.053129 |
| 3 1 3 1 | 2 2 1 5 | 308 222 | 47500 | 0.053129 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | 0.048417 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.048417 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9248
Printed all single excitations greater than 0.194265
Printed all double excitations greater than 0.047550
--------------------------
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 0.3233569583 8.7989904291
2 0.3560109535 9.6875508399
3 0.4469592718 12.1623804716
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.921492646114444
@@ 1 2 -112.888838650861686
@@ 1 3 -112.797890332592090
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9876 %
Double Excitation Contribution (+/-): 0.4253 % / 0.5871 %
||T1||/||T2|| : 9.8880
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 | | 0.630265 |
| 2 2 | 2 1 | 277 | | 0.264936 |
| 3 3 | 1 1 | 307 | | 0.630265 |
| 3 3 | 2 1 | 308 | | 0.264936 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.037124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.198985
Printed all double excitations greater than 0.020124
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7999 %
Double Excitation Contribution (+/-): 0.1741 % / 1.0260 %
||T1||/||T2|| : 9.0734
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 | | 0.636699 |
| 2 2 | 2 1 | 277 | | 0.261527 |
| 3 3 | 1 1 | 307 | | -0.636699 |
| 3 3 | 2 1 | 308 | | -0.261527 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | -0.049183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.198796
Printed all double excitations greater than 0.021910
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5504 %
Double Excitation Contribution (+/-): 0.2803 % / 1.1693 %
||T1||/||T2|| : 8.2453
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 | | 0.929061 |
| 1 1 | 2 5 | 222 | | 0.279512 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 276 221 | (-) 38171 | 0.027885 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.032659 |
| 3 1 3 1 | 1 1 1 5 | 307 221 | (-) 47192 | 0.027885 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.032659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.198545
Printed all double excitations greater than 0.024080
*******************************************************************************
--------------------------
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 0.3242526187 8.8233625885
2 0.5157543045 14.0343885382
3 0.5395343070 14.6814753224
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.920596985708158
@@ 2 2 -112.729095299889323
@@ 2 3 -112.705315297401953
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6791 %
Double Excitation Contribution : 5.3209 %
||T1||/||T2|| : 4.2183
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 | | 0.900192 |
| 2 1 | 2 5 | 126 | | 0.294661 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.074299 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.064652 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | 0.054140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.194606
Printed all double excitations greater than 0.046134
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2361 %
Double Excitation Contribution : 10.7639 %
||T1||/||T2|| : 2.8793
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 | | 0.779731 |
| 2 1 | 2 4 | 95 | | 0.271529 |
| 2 1 | 1 5 | 125 | | 0.232824 |
| 2 1 | 2 5 | 126 | | -0.358668 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.162718 |
| 2 1 1 1 | 29 22 1 4 | 29 187 | 42065 | 0.066974 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.086352 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | 0.077954 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9534
Printed all single excitations greater than 0.188930
Printed all double excitations greater than 0.065617
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6394 %
Double Excitation Contribution : 5.3606 %
||T1||/||T2|| : 4.2017
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 | | 0.386143 |
| 2 1 | 1 5 | 125 | | -0.205980 |
| 2 1 | 2 5 | 126 | | 0.832514 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.052392 |
| 2 1 1 1 | 26 23 3 4 | 88 188 | 42350 | 0.049384 |
| 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | 0.060133 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | -0.052419 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.066937 |
| 1 1 2 1 | 15 23 1 4 | 170 188 | 42432 | 0.048432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9503
Printed all single excitations greater than 0.194566
Printed all double excitations greater than 0.046306
*******************************************************************************
--------------------------
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 0.2406386258 6.5481101019
2 0.4654352705 12.6651379712
3 0.5208834924 14.1739608395
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -113.004210978626219
@@ 2 2 -112.779414333880624
@@ 2 3 -112.723966112036848
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5481 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0510 %
Double Excitation Contribution (+/-): 0.1644 % / 0.7847 %
||T1||/||T2|| : 10.2163
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 | | 0.898745 |
| 2 1 | 2 5 | 126 | | 0.392936 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.027201 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.020370 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.020986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.199049
Printed all double excitations greater than 0.019484
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0695 %
Double Excitation Contribution (+/-): 0.3585 % / 1.5720 %
||T1||/||T2|| : 7.1274
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 | | -0.894182 |
| 2 1 | 2 4 | 95 | | -0.370159 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.036751 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.036924 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | -0.034706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.198060
Printed all double excitations greater than 0.027789
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1740 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3548 %
Double Excitation Contribution (+/-): 0.2554 % / 1.3898 %
||T1||/||T2|| : 7.7319
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 | | -0.381965 |
| 2 1 | 2 5 | 126 | | 0.879699 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.047331 |
| 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.025718 |
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.028300 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.198348
Printed all double excitations greater than 0.025653
*******************************************************************************
--------------------------
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 0.3242526187 8.8233625885
2 0.5157543045 14.0343885382
3 0.5395343070 14.6814753224
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.920596985708144
@@ 3 2 -112.729095299889295
@@ 3 3 -112.705315297401853
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6791 %
Double Excitation Contribution : 5.3209 %
||T1||/||T2|| : 4.2183
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 | | 0.900192 |
| 3 1 | 2 5 | 126 | | 0.294661 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.064652 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.074299 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | 0.054140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.194606
Printed all double excitations greater than 0.046134
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2361 %
Double Excitation Contribution : 10.7639 %
||T1||/||T2|| : 2.8793
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 | | 0.779731 |
| 3 1 | 2 4 | 95 | | 0.271529 |
| 3 1 | 1 5 | 125 | | 0.232824 |
| 3 1 | 2 5 | 126 | | -0.358668 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.086352 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.162718 |
| 3 1 1 1 | 29 22 2 4 | 60 187 | 42096 | 0.066974 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | 0.077954 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9534
Printed all single excitations greater than 0.188930
Printed all double excitations greater than 0.065617
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6394 %
Double Excitation Contribution : 5.3606 %
||T1||/||T2|| : 4.2017
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 | | 0.386143 |
| 3 1 | 1 5 | 125 | | -0.205980 |
| 3 1 | 2 5 | 126 | | 0.832514 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.052419 |
| 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.052392 |
| 3 1 1 1 | 26 23 3 4 | 88 188 | 42350 | 0.049384 |
| 3 1 1 1 | 15 23 5 4 | 139 188 | 42401 | 0.048432 |
| 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | 0.060133 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.066937 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9503
Printed all single excitations greater than 0.194566
Printed all double excitations greater than 0.046306
*******************************************************************************
--------------------------
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 0.2406386258 6.5481101019
2 0.4654352705 12.6651379712
3 0.5208834924 14.1739608395
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -113.004210978626205
@@ 3 2 -112.779414333880624
@@ 3 3 -112.723966112036749
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5481 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0510 %
Double Excitation Contribution (+/-): 0.1644 % / 0.7847 %
||T1||/||T2|| : 10.2163
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 | | 0.898745 |
| 3 1 | 2 5 | 126 | | 0.392936 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.027201 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.020370 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.020986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.199049
Printed all double excitations greater than 0.019484
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0695 %
Double Excitation Contribution (+/-): 0.3585 % / 1.5720 %
||T1||/||T2|| : 7.1274
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 | | -0.894182 |
| 3 1 | 2 4 | 95 | | -0.370159 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.034706 |
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.036924 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.036751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.198060
Printed all double excitations greater than 0.027789
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1740 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3548 %
Double Excitation Contribution (+/-): 0.2554 % / 1.3898 %
||T1||/||T2|| : 7.7319
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 | | -0.381965 |
| 3 1 | 2 5 | 126 | | 0.879699 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.025718 |
| 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.047331 |
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.028300 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.198348
Printed all double excitations greater than 0.025653
*******************************************************************************
--------------------------
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 0.3841404272 10.4529927561
2 0.3895164875 10.5992827985
3 0.6416860849 17.4611665982
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.860709177170932
@@ 4 2 -112.855333116868493
@@ 4 3 -112.603163519514027
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0520 %
Double Excitation Contribution : 4.9480 %
||T1||/||T2|| : 4.3829
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 | | -0.629504 |
| 2 3 | 2 1 | 113 | | -0.255489 |
| 3 2 | 1 1 | 81 | | 0.629504 |
| 3 2 | 2 1 | 82 | | 0.255489 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.059785 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.059785 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.059785 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.059785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.194989
Printed all double excitations greater than 0.044488
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7926 %
Double Excitation Contribution : 7.2074 %
||T1||/||T2|| : 3.5881
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 | | 0.623674 |
| 2 3 | 2 1 | 113 | | 0.253231 |
| 3 2 | 1 1 | 81 | | 0.623673 |
| 3 2 | 2 1 | 82 | | 0.253231 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.078344 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.066797 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.066797 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.076317 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.076317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.192658
Printed all double excitations greater than 0.053693
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5925 %
Double Excitation Contribution : 6.4075 %
||T1||/||T2|| : 3.8219
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 | | -0.255639 |
| 2 3 | 2 1 | 113 | | 0.625935 |
| 3 2 | 1 1 | 81 | | -0.255644 |
| 3 2 | 2 1 | 82 | | 0.625948 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | -0.069342 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | -0.055642 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.055641 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.069340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.193486
Printed all double excitations greater than 0.050626
*******************************************************************************
--------------------------
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 0.3560127663 9.6876001668
2 0.3779890190 10.2856044237
3 0.6390097871 17.3883408314
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.888836838131496
@@ 4 2 -112.866860585387272
@@ 4 3 -112.605839817282003
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7999 %
Double Excitation Contribution (+/-): 0.1740 % / 1.0260 %
||T1||/||T2|| : 9.0734
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 | | 0.636681 |
| 2 3 | 2 1 | 113 | | 0.261576 |
| 3 2 | 1 1 | 81 | | 0.636681 |
| 3 2 | 2 1 | 82 | | 0.261576 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.028191 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.028191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.198796
Printed all double excitations greater than 0.021910
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1386 %
Double Excitation Contribution (+/-): 0.1921 % / 1.6693 %
||T1||/||T2|| : 7.2610
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 | | 0.639863 |
| 2 3 | 2 1 | 113 | | 0.258155 |
| 3 2 | 1 1 | 81 | | -0.639863 |
| 3 2 | 2 1 | 82 | | -0.258155 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.040252 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.036520 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.036520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.198130
Printed all double excitations greater than 0.027287
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1138 %
Double Excitation Contribution (+/-): 0.2980 % / 1.5883 %
||T1||/||T2|| : 7.2122
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 | | -0.258584 |
| 2 3 | 2 1 | 113 | | 0.641673 |
| 3 2 | 1 1 | 81 | | -0.258549 |
| 3 2 | 2 1 | 82 | | 0.641584 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.034667 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.029768 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.029773 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.034671 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.198105
Printed all double excitations greater than 0.027468
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 : -113.2448496044077473
Iter. 1: Coupled cluster CC3 energy : -113.2660419962717100
Iter. 2: Coupled cluster CC3 energy : -113.2647039413825354
Iter. 3: Coupled cluster CC3 energy : -113.2652935698757375
Iter. 4: Coupled cluster CC3 energy : -113.2655068741779445
Iter. 5: Coupled cluster CC3 energy : -113.2654878389160871
Iter. 6: Coupled cluster CC3 energy : -113.2654925065540397
Iter. 7: Coupled cluster CC3 energy : -113.2654937429117439
Iter. 8: Coupled cluster CC3 energy : -113.2654937388386855
CC3 energy converged to within 0.10D-07 is -113.265493738839
Final 2-norm of the CC vector function: 5.69071776D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.7905478561
Total RSTAR energy: -113.2448496044
Total CC3 energy: -113.2654937388
+--------------------------------------------+
! 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= 0.505119
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3882506963 10.5648388676
2 0.4617371018 12.5645056805
3 0.4968317914 13.5194807643
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.877243042508312
@@ 1 2 -112.803756637060701
@@ 1 3 -112.768661947409555
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6682 %
Double Excitation Contribution : 7.3318 %
||T1||/||T2|| : 3.5552
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 | | 0.624347 |
| 2 2 | 2 1 | 277 | | 0.249557 |
| 3 3 | 1 1 | 307 | | -0.624347 |
| 3 3 | 2 1 | 308 | | -0.249557 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.083292 |
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.072352 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.083292 |
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | 0.072352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.192529
Printed all double excitations greater than 0.054155
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6243 %
Double Excitation Contribution : 8.3757 %
||T1||/||T2|| : 3.3075
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 | | 0.899345 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.075037 |
| 2 1 2 1 | 1 1 1 5 | 276 221 | 38171 | 0.071756 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.085267 |
| 3 1 3 1 | 1 1 1 5 | 307 221 | 47192 | 0.071756 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.085267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9161
Printed all single excitations greater than 0.191441
Printed all double excitations greater than 0.057882
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.5195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7361 %
Double Excitation Contribution : 7.2639 %
||T1||/||T2|| : 3.5731
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 | | 0.916029 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.063614 |
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.078702 |
| 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | -0.060269 |
| 2 1 2 1 | 2 2 1 5 | 277 222 | 38448 | 0.063553 |
| 3 1 3 1 | 2 2 1 5 | 308 222 | 47500 | 0.063553 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | 0.059662 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.059662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9318
Printed all single excitations greater than 0.192599
Printed all double excitations greater than 0.053903
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= 0.496832
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.388272 10.565432
2 0.461784 12.565792
3 0.496866 13.520422
Converged root to diff. -0.000035 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.768627347404063
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6723 %
Double Excitation Contribution : 7.3277 %
||T1||/||T2|| : 3.5562
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 | | 0.624360 |
| 2 2 | 2 1 | 277 | | 0.249569 |
| 3 3 | 1 1 | 307 | | -0.624360 |
| 3 3 | 2 1 | 308 | | -0.249569 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.083261 |
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.072325 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.083261 |
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | 0.072325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.192533
Printed all double excitations greater than 0.054139
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6293 %
Double Excitation Contribution : 8.3707 %
||T1||/||T2|| : 3.3085
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 | | 0.899346 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.074993 |
| 2 1 2 1 | 1 1 1 5 | 276 221 | 38171 | 0.071739 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.085233 |
| 3 1 3 1 | 1 1 1 5 | 307 221 | 47192 | 0.071739 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.085233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9161
Printed all single excitations greater than 0.191446
Printed all double excitations greater than 0.057864
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.5204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7402 %
Double Excitation Contribution : 7.2598 %
||T1||/||T2|| : 3.5742
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 | | 0.916042 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.063587 |
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.078681 |
| 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | -0.060265 |
| 2 1 2 1 | 2 2 1 5 | 277 222 | 38448 | 0.063529 |
| 3 1 3 1 | 2 2 1 5 | 308 222 | 47500 | 0.063529 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | 0.059640 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.059640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9318
Printed all single excitations greater than 0.192603
Printed all double excitations greater than 0.053888
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= 0.461784
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.388360 10.567809
2 0.461973 12.570932
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= 0.461973
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.388360 10.567802
2 0.461972 12.570911
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.803521245332874
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6978 %
Double Excitation Contribution : 7.3022 %
||T1||/||T2|| : 3.5629
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 | | 0.624435 |
| 2 2 | 2 1 | 277 | | 0.249653 |
| 3 3 | 1 1 | 307 | | -0.624435 |
| 3 3 | 2 1 | 308 | | -0.249653 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.083052 |
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.072145 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.083052 |
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | 0.072145 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.192559
Printed all double excitations greater than 0.054045
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6605 %
Double Excitation Contribution : 8.3395 %
||T1||/||T2|| : 3.3153
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 | | 0.899177 |
| 2 2 | 1 1 | 276 | | 0.191856 |
| 3 3 | 1 1 | 307 | | 0.191856 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.074783 |
| 2 1 2 1 | 1 1 1 5 | 276 221 | 38171 | 0.071557 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.085016 |
| 3 1 3 1 | 1 1 1 5 | 307 221 | 47192 | 0.071557 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.085016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9552
Printed all single excitations greater than 0.191479
Printed all double excitations greater than 0.057756
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.388360
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.388542 10.572766
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.388542
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.388542 10.572759
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 -112.876951980552079
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7471 %
Double Excitation Contribution : 7.2529 %
||T1||/||T2|| : 3.5760
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 | | 0.624586 |
| 2 2 | 2 1 | 277 | | 0.249802 |
| 3 3 | 1 1 | 307 | | -0.624586 |
| 3 3 | 2 1 | 308 | | -0.249802 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.082657 |
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.071823 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.082657 |
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | 0.071823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.192611
Printed all double excitations greater than 0.053862
--------------------------
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= 0.446959
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3268115354 8.8929942539
2 0.3578653372 9.7380111848
3 0.4376273118 11.9084449220
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.938682203442198
@@ 1 2 -112.907628401682032
@@ 1 3 -112.827866427045933
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7234 %
Double Excitation Contribution (+/-): 0.5879 % / 0.6887 %
||T1||/||T2|| : 8.7938
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 | | 0.630874 |
| 2 2 | 2 1 | 277 | | 0.261117 |
| 3 3 | 1 1 | 307 | | 0.630874 |
| 3 3 | 2 1 | 308 | | 0.261117 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.046459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.198719
Printed all double excitations greater than 0.022598
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4663 %
Double Excitation Contribution (+/-): 0.2030 % / 1.3307 %
||T1||/||T2|| : 8.0127
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 | | 0.636893 |
| 2 2 | 2 1 | 277 | | 0.257558 |
| 3 3 | 1 1 | 307 | | -0.636893 |
| 3 3 | 2 1 | 308 | | -0.257558 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | -0.060310 |
| 3 2 3 2 | 2 1 1 1 | 308 276 | (-) 47554 | -0.026057 |
| 3 2 3 2 | 1 2 1 1 | 307 277 | (-) 47248 | -0.026057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.198460
Printed all double excitations greater than 0.024768
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1152 %
Double Excitation Contribution (+/-): 0.3566 % / 1.5282 %
||T1||/||T2|| : 7.2150
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 | | 0.933594 |
| 1 1 | 2 5 | 222 | | 0.259339 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 276 221 | (-) 38171 | 0.032535 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.038590 |
| 3 1 3 1 | 1 1 1 5 | 307 221 | (-) 47192 | 0.032535 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.038590 |
| 1 2 2 1 | 1 1 1 5 | 156 125 | (-) 69168 | -0.029222 |
| 1 3 3 1 | 1 1 1 5 | 172 125 | (-) 97435 | -0.029222 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.198106
Printed all double excitations greater than 0.027458
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= 0.437627
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.326797 8.892592
2 0.357876 9.738291
3 0.437674 11.909728
Converged root to diff. -0.000047 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.827819263967825
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8926 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7234 %
Double Excitation Contribution (+/-): 0.5879 % / 0.6887 %
||T1||/||T2|| : 8.7938
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 | | 0.630875 |
| 2 2 | 2 1 | 277 | | 0.261117 |
| 3 3 | 1 1 | 307 | | 0.630875 |
| 3 3 | 2 1 | 308 | | 0.261117 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.046459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.198719
Printed all double excitations greater than 0.022598
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4676 %
Double Excitation Contribution (+/-): 0.2028 % / 1.3296 %
||T1||/||T2|| : 8.0160
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 | | 0.636896 |
| 2 2 | 2 1 | 277 | | 0.257570 |
| 3 3 | 1 1 | 307 | | -0.636896 |
| 3 3 | 2 1 | 308 | | -0.257570 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | -0.060266 |
| 3 2 3 2 | 2 1 1 1 | 308 276 | (-) 47554 | -0.026040 |
| 3 2 3 2 | 1 2 1 1 | 307 277 | (-) 47248 | -0.026040 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.198462
Printed all double excitations greater than 0.024758
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1162 %
Double Excitation Contribution (+/-): 0.3563 % / 1.5274 %
||T1||/||T2|| : 7.2170
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 | | 0.933598 |
| 1 1 | 2 5 | 222 | | 0.259342 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 276 221 | (-) 38171 | 0.032530 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.038578 |
| 3 1 3 1 | 1 1 1 5 | 307 221 | (-) 47192 | 0.032530 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.038578 |
| 1 2 2 1 | 1 1 1 5 | 156 125 | (-) 69168 | -0.029215 |
| 1 3 3 1 | 1 1 1 5 | 172 125 | (-) 97435 | -0.029215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.198107
Printed all double excitations greater than 0.027450
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= 0.357876
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.326823 8.893310
2 0.357945 9.740189
Converged root to diff. -0.000070 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.907548350340178
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7338 %
Double Excitation Contribution (+/-): 0.5800 % / 0.6862 %
||T1||/||T2|| : 8.8305
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 | | 0.630880 |
| 2 2 | 2 1 | 277 | | 0.261233 |
| 3 3 | 1 1 | 307 | | 0.630880 |
| 3 3 | 2 1 | 308 | | 0.261233 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.045982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.198730
Printed all double excitations greater than 0.022505
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4795 %
Double Excitation Contribution (+/-): 0.2021 % / 1.3183 %
||T1||/||T2|| : 8.0480
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 | | 0.636915 |
| 2 2 | 2 1 | 277 | | 0.257677 |
| 3 3 | 1 1 | 307 | | -0.636915 |
| 3 3 | 2 1 | 308 | | -0.257677 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | -0.059804 |
| 3 2 3 2 | 2 1 1 1 | 308 276 | (-) 47554 | -0.025835 |
| 3 2 3 2 | 1 2 1 1 | 307 277 | (-) 47248 | -0.025835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.198474
Printed all double excitations greater than 0.024661
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.326823
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.326834 8.893619
Converged root to diff. -0.000011 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.938659239256097
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7368 %
Double Excitation Contribution (+/-): 0.5780 % / 0.6853 %
||T1||/||T2|| : 8.8409
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 | | 0.630888 |
| 2 2 | 2 1 | 277 | | 0.261257 |
| 3 3 | 1 1 | 307 | | 0.630888 |
| 3 3 | 2 1 | 308 | | 0.261257 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.045872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.198733
Printed all double excitations greater than 0.022479
*******************************************************************************
--------------------------
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= 0.539534
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3196059565 8.6969204778
2 0.5040377496 13.7155648616
3 0.5318894783 14.4734489517
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.945887782350070
@@ 2 2 -112.761455989206752
@@ 2 3 -112.733604260523506
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0834 %
Double Excitation Contribution : 6.9166 %
||T1||/||T2|| : 3.6685
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 | | 0.898565 |
| 2 1 | 2 5 | 126 | | 0.279938 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.053915 |
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.091374 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.053916 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.077026 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | 0.059321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.192960
Printed all double excitations greater than 0.052599
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.9930 %
Double Excitation Contribution : 18.0070 %
||T1||/||T2|| : 2.1339
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 | | 0.740671 |
| 2 1 | 2 4 | 95 | | 0.263003 |
| 2 1 | 1 5 | 125 | | 0.199979 |
| 2 1 | 2 5 | 126 | | -0.368041 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.223198 |
| 2 1 1 1 | 29 22 1 4 | 29 187 | 42065 | 0.091313 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.118654 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | -0.090646 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | 0.114857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9417
Printed all single excitations greater than 0.181100
Printed all double excitations greater than 0.084869
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2048 %
Double Excitation Contribution : 7.7952 %
||T1||/||T2|| : 3.4392
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 | | 0.379049 |
| 2 1 | 1 5 | 125 | | -0.205288 |
| 2 1 | 2 5 | 126 | | 0.828039 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.057168 |
| 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | 0.075206 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | -0.070437 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.081187 |
| 1 1 2 1 | 15 23 1 4 | 170 188 | 42432 | 0.063656 |
| 4 1 1 3 | 3 9 2 1 | 19 180 | 101599 | 0.056124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9482
Printed all single excitations greater than 0.192047
Printed all double excitations greater than 0.055840
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= 0.531889
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.319639 8.697827
2 0.504079 13.716690
3 0.531925 14.474411
Converged root to diff. -0.000035 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.733568892966218
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6978 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0868 %
Double Excitation Contribution : 6.9132 %
||T1||/||T2|| : 3.6695
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 | | 0.898558 |
| 2 1 | 2 5 | 126 | | 0.279976 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.053888 |
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.091353 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.053905 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.076996 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | 0.059308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.192963
Printed all double excitations greater than 0.052586
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7167 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.0140 %
Double Excitation Contribution : 17.9860 %
||T1||/||T2|| : 2.1354
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 | | 0.740806 |
| 2 1 | 2 4 | 95 | | 0.263044 |
| 2 1 | 1 5 | 125 | | 0.200118 |
| 2 1 | 2 5 | 126 | | -0.367949 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.223077 |
| 2 1 1 1 | 29 22 1 4 | 29 187 | 42065 | 0.091265 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.118573 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | -0.090510 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | 0.114809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9418
Printed all single excitations greater than 0.181123
Printed all double excitations greater than 0.084820
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2122 %
Double Excitation Contribution : 7.7878 %
||T1||/||T2|| : 3.4410
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 | | 0.379018 |
| 2 1 | 1 5 | 125 | | -0.205280 |
| 2 1 | 2 5 | 126 | | 0.828107 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.057140 |
| 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | 0.075181 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | -0.070345 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.081171 |
| 1 1 2 1 | 15 23 1 4 | 170 188 | 42432 | 0.063633 |
| 4 1 1 3 | 3 9 2 1 | 19 180 | 101599 | 0.056101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9483
Printed all single excitations greater than 0.192054
Printed all double excitations greater than 0.055813
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= 0.504079
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.319756 8.701004
2 0.504230 13.720788
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= 0.504230
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.319755 8.700988
2 0.504229 13.720771
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.761264669368629
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1024 %
Double Excitation Contribution : 6.8976 %
||T1||/||T2|| : 3.6739
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 | | 0.898563 |
| 2 1 | 2 5 | 126 | | 0.280092 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.053760 |
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.091215 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.053834 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.076864 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | 0.059262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.192979
Printed all double excitations greater than 0.052527
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.1068 %
Double Excitation Contribution : 17.8932 %
||T1||/||T2|| : 2.1421
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 | | 0.741318 |
| 2 1 | 2 4 | 95 | | 0.263189 |
| 2 1 | 1 5 | 125 | | 0.200702 |
| 2 1 | 2 5 | 126 | | -0.367742 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.222461 |
| 2 1 1 1 | 29 22 1 4 | 29 187 | 42065 | 0.091038 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.118165 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | -0.090033 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | 0.114493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9420
Printed all single excitations greater than 0.181226
Printed all double excitations greater than 0.084601
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.319755
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.320476 8.720594
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.320476
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.320474 8.720531
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.945020106020678
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7205 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1981 %
Double Excitation Contribution : 6.8019 %
||T1||/||T2|| : 3.7016
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 | | 0.898563 |
| 2 1 | 2 5 | 126 | | 0.280991 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.052985 |
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.090412 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.053439 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.076032 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | 0.058992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.193078
Printed all double excitations greater than 0.052161
*******************************************************************************
--------------------------
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= 0.520883
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2375677447 6.4645471779
2 0.4622484200 12.5784193581
3 0.5121219359 13.9355467609
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -113.027925994101395
@@ 2 2 -112.803245318800606
@@ 2 3 -112.753371802909911
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7640 %
Double Excitation Contribution (+/-): 0.2108 % / 1.0252 %
||T1||/||T2|| : 8.9390
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 | | 0.901535 |
| 2 1 | 2 5 | 126 | | 0.384472 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.034686 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.023918 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.027641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.198760
Printed all double excitations greater than 0.022235
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7453 %
Double Excitation Contribution (+/-): 0.6025 % / 2.6523 %
||T1||/||T2|| : 5.4520
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 | | -0.887890 |
| 2 1 | 2 4 | 95 | | -0.367508 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.037382 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.052208 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.056672 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | -0.047825 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | 0.039323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.196718
Printed all double excitations greater than 0.036082
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7526 %
Double Excitation Contribution (+/-): 0.3228 % / 1.9246 %
||T1||/||T2|| : 6.5951
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 | | -0.376733 |
| 2 1 | 2 5 | 126 | | 0.887581 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.061699 |
| 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.031177 |
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.033358 |
| 4 1 1 3 | 3 9 2 1 | 19 180 | (-) 101599 | -0.031805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.197740
Printed all double excitations greater than 0.029983
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= 0.512122
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.237595 6.465296
2 0.462260 12.578733
3 0.512145 13.936186
Converged root to diff. -0.000023 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.753348312655930
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7641 %
Double Excitation Contribution (+/-): 0.2108 % / 1.0251 %
||T1||/||T2|| : 8.9392
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 | | 0.901527 |
| 2 1 | 2 5 | 126 | | 0.384494 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.034688 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.023918 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.027641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.198760
Printed all double excitations greater than 0.022235
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5787 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7512 %
Double Excitation Contribution (+/-): 0.6012 % / 2.6476 %
||T1||/||T2|| : 5.4572
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 | | -0.887919 |
| 2 1 | 2 4 | 95 | | -0.367530 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.037307 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.052120 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.056608 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | -0.047752 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | 0.039297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.196724
Printed all double excitations greater than 0.036049
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7526 %
Double Excitation Contribution (+/-): 0.3228 % / 1.9246 %
||T1||/||T2|| : 6.5951
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 | | -0.376747 |
| 2 1 | 2 5 | 126 | | 0.887575 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.061698 |
| 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.031176 |
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.033358 |
| 4 1 1 3 | 3 9 2 1 | 19 180 | (-) 101599 | -0.031805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.197740
Printed all double excitations greater than 0.029983
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= 0.462260
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.237803 6.470938
2 0.462339 12.580878
Converged root to diff. -0.000079 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.803154955644047
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7690 %
Double Excitation Contribution (+/-): 0.2102 % / 1.0209 %
||T1||/||T2|| : 8.9572
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 | | 0.901490 |
| 2 1 | 2 5 | 126 | | 0.384630 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.034570 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.023844 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.027532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.198765
Printed all double excitations greater than 0.022190
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5809 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7889 %
Double Excitation Contribution (+/-): 0.5934 % / 2.6177 %
||T1||/||T2|| : 5.4902
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 | | -0.888137 |
| 2 1 | 2 4 | 95 | | -0.367576 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.036913 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.051665 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.056125 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | -0.047353 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | 0.038998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.196763
Printed all double excitations greater than 0.035839
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.237803
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238612 6.492960
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.238612
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238610 6.492908
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -113.026883760620706
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7867 %
Double Excitation Contribution (+/-): 0.2076 % / 1.0057 %
||T1||/||T2|| : 9.0234
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 | | 0.901287 |
| 2 1 | 2 5 | 126 | | 0.385282 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.034179 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.023604 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.027098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.198783
Printed all double excitations greater than 0.022030
*******************************************************************************
--------------------------
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= 0.539534
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3196059565 8.6969204778
2 0.5040377496 13.7155648616
3 0.5318894783 14.4734489517
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.945887782350084
@@ 3 2 -112.761455989206752
@@ 3 3 -112.733604260523450
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0834 %
Double Excitation Contribution : 6.9166 %
||T1||/||T2|| : 3.6685
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 | | 0.898565 |
| 3 1 | 2 5 | 126 | | 0.279938 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.077026 |
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.053916 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.091374 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.053915 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | 0.059321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.192960
Printed all double excitations greater than 0.052599
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.9930 %
Double Excitation Contribution : 18.0070 %
||T1||/||T2|| : 2.1339
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 | | 0.740671 |
| 3 1 | 2 4 | 95 | | 0.263003 |
| 3 1 | 1 5 | 125 | | 0.199979 |
| 3 1 | 2 5 | 126 | | -0.368041 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.090646 |
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.118654 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.223198 |
| 3 1 1 1 | 29 22 2 4 | 60 187 | 42096 | 0.091313 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | 0.114857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9417
Printed all single excitations greater than 0.181100
Printed all double excitations greater than 0.084869
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2048 %
Double Excitation Contribution : 7.7952 %
||T1||/||T2|| : 3.4392
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 | | 0.379049 |
| 3 1 | 1 5 | 125 | | -0.205288 |
| 3 1 | 2 5 | 126 | | 0.828039 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.070437 |
| 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.057168 |
| 3 1 1 1 | 15 23 5 4 | 139 188 | 42401 | 0.063656 |
| 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | 0.075206 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.081187 |
| 2 2 3 1 | 2 6 1 5 | 113 130 | 94593 | 0.056124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9482
Printed all single excitations greater than 0.192047
Printed all double excitations greater than 0.055840
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= 0.531889
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.319639 8.697827
2 0.504079 13.716690
3 0.531925 14.474411
Converged root to diff. -0.000035 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.733568892966147
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6978 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0868 %
Double Excitation Contribution : 6.9132 %
||T1||/||T2|| : 3.6695
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 | | 0.898558 |
| 3 1 | 2 5 | 126 | | 0.279976 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.076996 |
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.053905 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.091353 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.053888 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | 0.059308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.192963
Printed all double excitations greater than 0.052586
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7167 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.0140 %
Double Excitation Contribution : 17.9860 %
||T1||/||T2|| : 2.1354
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 | | 0.740806 |
| 3 1 | 2 4 | 95 | | 0.263044 |
| 3 1 | 1 5 | 125 | | 0.200118 |
| 3 1 | 2 5 | 126 | | -0.367949 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.090510 |
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.118573 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.223077 |
| 3 1 1 1 | 29 22 2 4 | 60 187 | 42096 | 0.091265 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | 0.114809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9418
Printed all single excitations greater than 0.181123
Printed all double excitations greater than 0.084820
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2122 %
Double Excitation Contribution : 7.7878 %
||T1||/||T2|| : 3.4410
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 | | 0.379018 |
| 3 1 | 1 5 | 125 | | -0.205280 |
| 3 1 | 2 5 | 126 | | 0.828107 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.070345 |
| 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.057140 |
| 3 1 1 1 | 15 23 5 4 | 139 188 | 42401 | 0.063633 |
| 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | 0.075181 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.081171 |
| 2 2 3 1 | 2 6 1 5 | 113 130 | 94593 | 0.056101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9483
Printed all single excitations greater than 0.192054
Printed all double excitations greater than 0.055813
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= 0.504079
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.319756 8.701004
2 0.504230 13.720788
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= 0.504230
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.319755 8.700988
2 0.504229 13.720771
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.761264669368629
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1024 %
Double Excitation Contribution : 6.8976 %
||T1||/||T2|| : 3.6739
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 | | 0.898563 |
| 3 1 | 2 5 | 126 | | 0.280092 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.076864 |
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.053834 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.091215 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.053760 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | 0.059262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.192979
Printed all double excitations greater than 0.052527
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.1068 %
Double Excitation Contribution : 17.8932 %
||T1||/||T2|| : 2.1421
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 | | 0.741318 |
| 3 1 | 2 4 | 95 | | 0.263189 |
| 3 1 | 1 5 | 125 | | 0.200702 |
| 3 1 | 2 5 | 126 | | -0.367742 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.090033 |
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.118165 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.222461 |
| 3 1 1 1 | 29 22 2 4 | 60 187 | 42096 | 0.091038 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | 0.114493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9420
Printed all single excitations greater than 0.181226
Printed all double excitations greater than 0.084601
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.319755
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.320476 8.720594
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.320476
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.320474 8.720531
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.945020106020678
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7205 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1981 %
Double Excitation Contribution : 6.8019 %
||T1||/||T2|| : 3.7016
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 | | 0.898563 |
| 3 1 | 2 5 | 126 | | 0.280991 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.076032 |
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.053439 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.090412 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.052985 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | 0.058992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.193078
Printed all double excitations greater than 0.052161
*******************************************************************************
--------------------------
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= 0.520883
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2375677447 6.4645471779
2 0.4622484200 12.5784193581
3 0.5121219359 13.9355467609
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -113.027925994101409
@@ 3 2 -112.803245318800620
@@ 3 3 -112.753371802909854
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7640 %
Double Excitation Contribution (+/-): 0.2108 % / 1.0252 %
||T1||/||T2|| : 8.9390
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 | | 0.901535 |
| 3 1 | 2 5 | 126 | | 0.384472 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.034686 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.023918 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.027641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.198760
Printed all double excitations greater than 0.022235
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7453 %
Double Excitation Contribution (+/-): 0.6025 % / 2.6523 %
||T1||/||T2|| : 5.4520
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 | | -0.887890 |
| 3 1 | 2 4 | 95 | | -0.367508 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.047825 |
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.056672 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.052208 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | 0.039323 |
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.037382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.196718
Printed all double excitations greater than 0.036082
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7526 %
Double Excitation Contribution (+/-): 0.3228 % / 1.9246 %
||T1||/||T2|| : 6.5951
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 | | -0.376733 |
| 3 1 | 2 5 | 126 | | 0.887581 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.031177 |
| 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.061699 |
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.033358 |
| 2 2 3 1 | 2 6 1 5 | 113 130 | (-) 94593 | -0.031805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.197740
Printed all double excitations greater than 0.029983
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= 0.512122
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.237595 6.465296
2 0.462260 12.578733
3 0.512145 13.936186
Converged root to diff. -0.000023 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.753348312655874
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7641 %
Double Excitation Contribution (+/-): 0.2108 % / 1.0251 %
||T1||/||T2|| : 8.9392
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 | | 0.901527 |
| 3 1 | 2 5 | 126 | | 0.384494 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.034688 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.023918 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.027641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.198760
Printed all double excitations greater than 0.022235
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5787 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7512 %
Double Excitation Contribution (+/-): 0.6012 % / 2.6476 %
||T1||/||T2|| : 5.4572
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 | | -0.887919 |
| 3 1 | 2 4 | 95 | | -0.367530 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.047752 |
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.056608 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.052120 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | 0.039297 |
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.037307 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.196724
Printed all double excitations greater than 0.036049
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7526 %
Double Excitation Contribution (+/-): 0.3228 % / 1.9246 %
||T1||/||T2|| : 6.5951
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 | | -0.376747 |
| 3 1 | 2 5 | 126 | | 0.887575 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.031176 |
| 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.061698 |
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.033358 |
| 2 2 3 1 | 2 6 1 5 | 113 130 | (-) 94593 | -0.031805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.197740
Printed all double excitations greater than 0.029983
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= 0.462260
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.237803 6.470938
2 0.462339 12.580878
Converged root to diff. -0.000079 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.803154955644061
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7690 %
Double Excitation Contribution (+/-): 0.2102 % / 1.0209 %
||T1||/||T2|| : 8.9572
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 | | 0.901490 |
| 3 1 | 2 5 | 126 | | 0.384630 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.034570 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.023844 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.027532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.198765
Printed all double excitations greater than 0.022190
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5809 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7889 %
Double Excitation Contribution (+/-): 0.5934 % / 2.6177 %
||T1||/||T2|| : 5.4902
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 | | -0.888137 |
| 3 1 | 2 4 | 95 | | -0.367576 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.047353 |
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.056125 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.051665 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | 0.038998 |
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.036913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.196763
Printed all double excitations greater than 0.035839
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.237803
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238612 6.492960
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.238612
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238610 6.492908
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -113.026883760620720
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7867 %
Double Excitation Contribution (+/-): 0.2076 % / 1.0057 %
||T1||/||T2|| : 9.0234
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 | | 0.901287 |
| 3 1 | 2 5 | 126 | | 0.385282 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.034179 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.023604 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.027098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.198783
Printed all double excitations greater than 0.022030
*******************************************************************************
--------------------------
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= 0.641686
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3833094215 10.4303799389
2 0.3878842607 10.5548676465
3 0.6389660843 17.3871516165
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.882184317369408
@@ 4 2 -112.877609478153644
@@ 4 3 -112.626527654557279
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4816 %
Double Excitation Contribution : 6.5184 %
||T1||/||T2|| : 3.7870
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 | | -0.625204 |
| 2 3 | 2 1 | 113 | | -0.250479 |
| 3 2 | 1 1 | 81 | | 0.625204 |
| 3 2 | 2 1 | 82 | | 0.250479 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.073642 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.073642 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.073642 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.073642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.193372
Printed all double excitations greater than 0.051062
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6253 %
Double Excitation Contribution : 9.3747 %
||T1||/||T2|| : 3.1092
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 | | 0.617460 |
| 2 3 | 2 1 | 113 | | 0.246613 |
| 3 2 | 1 1 | 81 | | 0.617460 |
| 3 2 | 2 1 | 82 | | 0.246613 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.101041 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.077616 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.077616 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.088890 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.088890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.190395
Printed all double excitations greater than 0.061236
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.6628 %
Double Excitation Contribution : 13.3372 %
||T1||/||T2|| : 2.5491
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 | | -0.263934 |
| 2 3 | 2 1 | 113 | | 0.590313 |
| 3 2 | 1 1 | 81 | | -0.263938 |
| 3 2 | 2 1 | 82 | | 0.590321 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.137175 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.102802 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.102803 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | 0.073549 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | -0.084105 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.084104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9465
Printed all single excitations greater than 0.186186
Printed all double excitations greater than 0.073040
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= 0.638966
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.383314 10.430516
2 0.387891 10.555062
3 0.638970 17.387266
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.626523453244999
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4816 %
Double Excitation Contribution : 6.5184 %
||T1||/||T2|| : 3.7870
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 | | -0.625204 |
| 2 3 | 2 1 | 113 | | -0.250479 |
| 3 2 | 1 1 | 81 | | 0.625204 |
| 3 2 | 2 1 | 82 | | 0.250479 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.073642 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.073642 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.073642 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.073642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.193372
Printed all double excitations greater than 0.051062
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6253 %
Double Excitation Contribution : 9.3747 %
||T1||/||T2|| : 3.1092
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 | | 0.617462 |
| 2 3 | 2 1 | 113 | | 0.246609 |
| 3 2 | 1 1 | 81 | | 0.617462 |
| 3 2 | 2 1 | 82 | | 0.246609 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.101040 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.077616 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.077616 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.088890 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.088890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.190395
Printed all double excitations greater than 0.061236
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.6626 %
Double Excitation Contribution : 13.3374 %
||T1||/||T2|| : 2.5491
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 | | -0.263923 |
| 2 3 | 2 1 | 113 | | 0.590317 |
| 3 2 | 1 1 | 81 | | -0.263926 |
| 3 2 | 2 1 | 82 | | 0.590326 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.137177 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.102803 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.102804 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | 0.073550 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | -0.084106 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.084105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9465
Printed all single excitations greater than 0.186186
Printed all double excitations greater than 0.073041
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= 0.387891
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.383781 10.443208
2 0.388542 10.572779
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= 0.388542
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.383780 10.443180
2 0.388541 10.572740
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 -112.876952680908147
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6588 %
Double Excitation Contribution : 6.3412 %
||T1||/||T2|| : 3.8432
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 | | -0.625762 |
| 2 3 | 2 1 | 113 | | -0.250950 |
| 3 2 | 1 1 | 81 | | 0.625762 |
| 3 2 | 2 1 | 82 | | 0.250950 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.072004 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.072004 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.072004 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.072004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.193555
Printed all double excitations greater than 0.050363
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8779 %
Double Excitation Contribution : 9.1221 %
||T1||/||T2|| : 3.1563
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 | | 0.618259 |
| 2 3 | 2 1 | 113 | | 0.247272 |
| 3 2 | 1 1 | 81 | | 0.618259 |
| 3 2 | 2 1 | 82 | | 0.247272 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.098372 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.076332 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.076332 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.087323 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.087323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.190660
Printed all double excitations greater than 0.060405
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.383780
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.383787 10.443388
Converged root to diff. -0.000008 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.881706287247781
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 : 93.6588 %
Double Excitation Contribution : 6.3412 %
||T1||/||T2|| : 3.8432
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 | | -0.625762 |
| 2 3 | 2 1 | 113 | | -0.250950 |
| 3 2 | 1 1 | 81 | | 0.625762 |
| 3 2 | 2 1 | 82 | | 0.250950 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.072004 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.072004 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.072004 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.072004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.193555
Printed all double excitations greater than 0.050363
*******************************************************************************
--------------------------
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= 0.639010
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3576983142 9.7334662601
2 0.3765874406 10.2474655353
3 0.6116839587 16.6447672162
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.907795424596912
@@ 4 2 -112.888906298219112
@@ 4 3 -112.653809780103046
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4338 %
Double Excitation Contribution (+/-): 0.2048 % / 1.3614 %
||T1||/||T2|| : 7.9277
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 | | 0.636837 |
| 2 3 | 2 1 | 113 | | 0.257285 |
| 3 2 | 1 1 | 81 | | 0.636837 |
| 3 2 | 2 1 | 82 | | 0.257285 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.026248 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.026248 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.035307 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.035307 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.198428
Printed all double excitations greater than 0.025030
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5038 %
Double Excitation Contribution (+/-): 0.2348 % / 2.2614 %
||T1||/||T2|| : 6.2499
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 | | 0.639016 |
| 2 3 | 2 1 | 113 | | 0.253241 |
| 3 2 | 1 1 | 81 | | -0.639016 |
| 3 2 | 2 1 | 82 | | -0.253241 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.053643 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.043659 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.043659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.197488
Printed all double excitations greater than 0.031599
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.6448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.8903 %
Double Excitation Contribution (+/-): 7.6222 % / 88.4875 %
||T1||/||T2|| : 0.2012
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 | | 0.124173 |
| 2 3 | 2 1 | 113 | | 0.053640 |
| 3 2 | 1 1 | 81 | | -0.124173 |
| 3 2 | 2 1 | 82 | | -0.053640 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 125 94 | (-) 21143 | 0.227345 |
| 3 2 1 1 | 1 1 4 5 | 94 125 | (+) 28118 | -0.210360 |
| 3 2 1 1 | 1 1 4 5 | 94 125 | (-) 28118 | 0.227345 |
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.683276 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.306442 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.306442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9159
Printed all single excitations greater than 0.039448
Printed all double excitations greater than 0.196071
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= 0.611684
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.357721 9.734072
2 0.376656 10.249343
3 0.612601 16.669725
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= 0.612601
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.357722 9.734106
2 0.376657 10.249357
3 0.612571 16.668897
Converged root to diff. 0.000030 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.652923009386285
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4387 %
Double Excitation Contribution (+/-): 0.2045 % / 1.3568 %
||T1||/||T2|| : 7.9403
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 | | 0.636847 |
| 2 3 | 2 1 | 113 | | 0.257326 |
| 3 2 | 1 1 | 81 | | 0.636847 |
| 3 2 | 2 1 | 82 | | 0.257326 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.026159 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.026159 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.035208 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.035208 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.198433
Printed all double excitations greater than 0.024990
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5126 %
Double Excitation Contribution (+/-): 0.2343 % / 2.2531 %
||T1||/||T2|| : 6.2612
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 | | 0.639036 |
| 2 3 | 2 1 | 113 | | 0.253293 |
| 3 2 | 1 1 | 81 | | -0.639036 |
| 3 2 | 2 1 | 82 | | -0.253293 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.053458 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.043559 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.043559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.197497
Printed all double excitations greater than 0.031543
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.6689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.8593 %
Double Excitation Contribution (+/-): 7.6126 % / 88.5282 %
||T1||/||T2|| : 0.2004
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 | | 0.123846 |
| 2 3 | 2 1 | 113 | | 0.052952 |
| 3 2 | 1 1 | 81 | | -0.123846 |
| 3 2 | 2 1 | 82 | | -0.052952 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 125 94 | (-) 21143 | 0.227064 |
| 3 2 1 1 | 1 1 4 5 | 94 125 | (+) 28118 | -0.210208 |
| 3 2 1 1 | 1 1 4 5 | 94 125 | (-) 28118 | 0.227064 |
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.683431 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.306776 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.306776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9159
Printed all single excitations greater than 0.039290
Printed all double excitations greater than 0.196103
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= 0.376657
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.357927 9.739687
2 0.377217 10.264605
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= 0.377217
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.357928 9.739703
2 0.377218 10.264614
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 -112.888276104539159
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4768 %
Double Excitation Contribution (+/-): 0.2022 % / 1.3210 %
||T1||/||T2|| : 8.0405
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 | | 0.636907 |
| 2 3 | 2 1 | 113 | | 0.257663 |
| 3 2 | 1 1 | 81 | | 0.636907 |
| 3 2 | 2 1 | 82 | | 0.257663 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.025486 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.025486 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.034428 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.034428 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.198471
Printed all double excitations greater than 0.024684
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2646 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5822 %
Double Excitation Contribution (+/-): 0.2310 % / 2.1868 %
||T1||/||T2|| : 6.3529
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 | | 0.639197 |
| 2 3 | 2 1 | 113 | | 0.253713 |
| 3 2 | 1 1 | 81 | | -0.639197 |
| 3 2 | 2 1 | 82 | | -0.253713 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.052000 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.042720 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.042720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.197567
Printed all double excitations greater than 0.031099
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.357928
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.357947 9.740243
Converged root to diff. -0.000020 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.907546379908879
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4790 %
Double Excitation Contribution (+/-): 0.2020 % / 1.3190 %
||T1||/||T2|| : 8.0465
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 | | 0.636917 |
| 2 3 | 2 1 | 113 | | 0.257671 |
| 3 2 | 1 1 | 81 | | 0.636917 |
| 3 2 | 2 1 | 82 | | 0.257671 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.025450 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.025450 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.034387 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.034387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.198473
Printed all double excitations greater than 0.024666
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -112.7905478561
Total MP2 energy: -113.2427736653
Total CC2 energy: -113.2506687692
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4063721 | 11.05795 | 89188.367 | 96.38 |
| ^1A1 | 2 | 0.4695472 | 12.77703 | 103053.688 | 95.36 |
| ^1A1 | 3 | 0.5046485 | 13.73219 | 110757.552 | 96.12 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3367543 | 9.16355 | 73909.026 | 99.09 |
| ^3A1 | 2 | 0.3677094 | 10.00588 | 80702.894 | 98.97 |
| ^3A1 | 3 | 0.4452639 | 12.11625 | 97724.128 | 98.86 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3261837 | 8.87591 | 71589.055 | 96.07 |
| ^1B1 | 2 | 0.5172472 | 14.07501 | 113522.633 | 93.15 |
| ^1B1 | 3 | 0.5371550 | 14.61673 | 117891.886 | 95.95 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2430520 | 6.61378 | 53343.743 | 99.28 |
| ^3B1 | 2 | 0.4632291 | 12.60511 | 101667.040 | 98.09 |
| ^3B1 | 3 | 0.5213437 | 14.18648 | 114421.715 | 98.79 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3261837 | 8.87591 | 71589.055 | 96.07 |
| ^1B2 | 2 | 0.5172472 | 14.07501 | 113522.633 | 93.15 |
| ^1B2 | 3 | 0.5371550 | 14.61673 | 117891.886 | 95.95 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2430520 | 6.61378 | 53343.743 | 99.28 |
| ^3B2 | 2 | 0.4632291 | 12.60511 | 101667.040 | 98.09 |
| ^3B2 | 3 | 0.5213437 | 14.18648 | 114421.715 | 98.79 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3949394 | 10.74685 | 86679.180 | 96.20 |
| ^1A2 | 2 | 0.4063722 | 11.05795 | 89188.381 | 95.58 |
| ^1A2 | 3 | 0.6443422 | 17.53344 | 141416.765 | 94.59 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3677090 | 10.00587 | 80702.800 | 98.97 |
| ^3A2 | 2 | 0.3940943 | 10.72385 | 86493.699 | 98.72 |
| ^3A2 | 3 | 0.6420914 | 17.47219 | 140922.763 | 98.27 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.8442966669
2 ^1A1 -112.7811216114
3 ^1A1 -112.7460202258
1 ^3A1 -112.9139144655
2 ^3A1 -112.8829593263
3 ^3A1 -112.8054048754
1 ^1B1 -112.9244850292
2 ^1B1 -112.7334215899
3 ^1B1 -112.7135138060
1 ^3B1 -113.0076167907
2 ^3B1 -112.7874396478
3 ^3B1 -112.7293250687
1 ^1B2 -112.9244850292
2 ^1B2 -112.7334215899
3 ^1B2 -112.7135138060
1 ^3B2 -113.0076167907
2 ^3B2 -112.7874396478
3 ^3B2 -112.7293250687
1 ^1A2 -112.8557293609
2 ^1A2 -112.8442966024
3 ^1A2 -112.6063265727
1 ^3A2 -112.8829597547
2 ^3A2 -112.8565744742
3 ^3A2 -112.6085774106
Total SCF energy: -112.7905478561
Total RSTAR energy: -113.2506687692
Total CCSD energy: -113.2448496044
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3895167 | 10.59929 | 85489.029 | 94.19 |
| ^1A1 | 2 | 0.4714230 | 12.82807 | 103465.391 | 93.54 |
| ^1A1 | 3 | 0.5051191 | 13.74499 | 110860.835 | 94.35 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3233570 | 8.79899 | 70968.649 | 98.99 |
| ^3A1 | 2 | 0.3560110 | 9.68755 | 78135.372 | 98.80 |
| ^3A1 | 3 | 0.4469593 | 12.16238 | 98096.221 | 98.55 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3242526 | 8.82336 | 71165.223 | 94.68 |
| ^1B1 | 2 | 0.5157543 | 14.03439 | 113194.985 | 89.24 |
| ^1B1 | 3 | 0.5395343 | 14.68148 | 118414.092 | 94.64 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2406386 | 6.54811 | 52814.073 | 99.05 |
| ^3B1 | 2 | 0.4654353 | 12.66514 | 102151.233 | 98.07 |
| ^3B1 | 3 | 0.5208835 | 14.17396 | 114320.711 | 98.35 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3242526 | 8.82336 | 71165.223 | 94.68 |
| ^1B2 | 2 | 0.5157543 | 14.03439 | 113194.985 | 89.24 |
| ^1B2 | 3 | 0.5395343 | 14.68148 | 118414.092 | 94.64 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2406386 | 6.54811 | 52814.073 | 99.05 |
| ^3B2 | 2 | 0.4654353 | 12.66514 | 102151.233 | 98.07 |
| ^3B2 | 3 | 0.5208835 | 14.17396 | 114320.711 | 98.35 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3841404 | 10.45299 | 84309.078 | 95.05 |
| ^1A2 | 2 | 0.3895165 | 10.59928 | 85488.987 | 92.79 |
| ^1A2 | 3 | 0.6416861 | 17.46117 | 140833.816 | 93.59 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3560128 | 9.68760 | 78135.770 | 98.80 |
| ^3A2 | 2 | 0.3779890 | 10.28560 | 82959.000 | 98.14 |
| ^3A2 | 3 | 0.6390098 | 17.38834 | 140246.436 | 98.11 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.8553329248
2 ^1A1 -112.7734265935
3 ^1A1 -112.7397304702
1 ^3A1 -112.9214926461
2 ^3A1 -112.8888386509
3 ^3A1 -112.7978903326
1 ^1B1 -112.9205969857
2 ^1B1 -112.7290952999
3 ^1B1 -112.7053152974
1 ^3B1 -113.0042109786
2 ^3B1 -112.7794143339
3 ^3B1 -112.7239661120
1 ^1B2 -112.9205969857
2 ^1B2 -112.7290952999
3 ^1B2 -112.7053152974
1 ^3B2 -113.0042109786
2 ^3B2 -112.7794143339
3 ^3B2 -112.7239661120
1 ^1A2 -112.8607091772
2 ^1A2 -112.8553331169
3 ^1A2 -112.6031635195
1 ^3A2 -112.8888368381
2 ^3A2 -112.8668605854
3 ^3A2 -112.6058398173
Total SCF energy: -112.7905478561
Total RSTAR energy: -113.2448496044
Total CC3 energy: -113.2654937388
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3885418 | 10.57276 | 85275.058 | 92.75 |
| ^1A1 | 2 | 0.4619725 | 12.57091 | 101391.242 | 91.66 |
| ^1A1 | 3 | 0.4968664 | 13.52042 | 109049.567 | 92.74 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3268345 | 8.89362 | 71731.881 | 98.74 |
| ^3A1 | 2 | 0.3579454 | 9.74019 | 78559.931 | 98.48 |
| ^3A1 | 3 | 0.4376745 | 11.90973 | 96058.443 | 98.12 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3204736 | 8.72053 | 70335.832 | 93.20 |
| ^1B1 | 2 | 0.5042291 | 13.72077 | 110665.488 | 82.11 |
| ^1B1 | 3 | 0.5319248 | 14.47441 | 116744.008 | 92.21 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2386100 | 6.49291 | 52368.837 | 98.79 |
| ^3B1 | 2 | 0.4623388 | 12.58088 | 101471.633 | 96.79 |
| ^3B1 | 3 | 0.5121454 | 13.93619 | 112402.928 | 97.75 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3204736 | 8.72053 | 70335.832 | 93.20 |
| ^1B2 | 2 | 0.5042291 | 13.72077 | 110665.488 | 82.11 |
| ^1B2 | 3 | 0.5319248 | 14.47441 | 116744.008 | 92.21 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2386100 | 6.49291 | 52368.837 | 98.79 |
| ^3B2 | 2 | 0.4623388 | 12.58088 | 101471.633 | 96.79 |
| ^3B2 | 3 | 0.5121454 | 13.93619 | 112402.928 | 97.75 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3837875 | 10.44339 | 84231.609 | 93.66 |
| ^1A2 | 2 | 0.3885411 | 10.57274 | 85274.905 | 90.88 |
| ^1A2 | 3 | 0.6389703 | 17.38727 | 140237.767 | 86.66 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3579474 | 9.74024 | 78560.364 | 98.48 |
| ^3A2 | 2 | 0.3772176 | 10.26461 | 82789.700 | 97.58 |
| ^3A2 | 3 | 0.6125707 | 16.66890 | 134443.734 | 3.86 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.8769519806
2 ^1A1 -112.8035212453
3 ^1A1 -112.7686273474
1 ^3A1 -112.9386592393
2 ^3A1 -112.9075483503
3 ^3A1 -112.8278192640
1 ^1B1 -112.9450201060
2 ^1B1 -112.7612646694
3 ^1B1 -112.7335688930
1 ^3B1 -113.0268837606
2 ^3B1 -112.8031549556
3 ^3B1 -112.7533483127
1 ^1B2 -112.9450201060
2 ^1B2 -112.7612646694
3 ^1B2 -112.7335688930
1 ^3B2 -113.0268837606
2 ^3B2 -112.8031549556
3 ^3B2 -112.7533483127
1 ^1A2 -112.8817062872
2 ^1A2 -112.8769526809
3 ^1A2 -112.6265234532
1 ^3A2 -112.9075463799
2 ^3A2 -112.8882761045
3 ^3A2 -112.6529230094
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 108445.675 29472.744
Date and time (Linux) : Wed Jan 22 22:14:16 2020
Host name : nazare050.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 30 hours 7 minutes 33 seconds
Total wall time used in DALTON: 8 hours 11 minutes 15 seconds
Date and time (Linux) : Wed Jan 22 22:14:16 2020
Host name : nazare050.cluster
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