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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 13:53:37 2020
Host name : nazare089.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/CO/QZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=6.0 Atoms=1
C 0.0000000 0.0000000000 0.000
Charge=8.0 Atoms=1
O 0.00000000 0.0000000000 1.100
*******************************************************************
*********** 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 0.47151420 Isotope 1
6 : 0.00000000 0.00000000 -0.62848580 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
C 12.000000
O 15.994915
Total mass: 27.994915 amu
Natural abundance: 98.663 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVQZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
C 1 6.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
O 1 8.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
----------------------------------------------------------------------
total: 2 14.0000 166 140
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
C : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.6284857982
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.4715142018
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 C z 3
2 O z 6
Symmetry B1 ( 2)
3 C x 1
4 O x 4
Symmetry B2 ( 3)
5 C y 2
6 O y 5
Interatomic separations (in Angstrom):
--------------------------------------
C O
------ ------
C : 0.000000
O : 0.582095 0.000000
Max interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr)
between atoms 2 and 1, "O " and "C ".
Min YX interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: O C 0.582095
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 2.323120 0.000000 1.000000 0.000000
IC 2.323120 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 217543.21 MHz ( 7.256460 cm-1)
@ Nuclear repulsion energy : 43.636363636364 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 0.00119882 0.00304711 0.01016406
Time used in HUCKEL is 0.17 seconds
Time used in DERHAM is 0.14 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 4.63 seconds
Total CPU time used in HERMIT: 5.15 seconds
Total wall time used in HERMIT: 1.34 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
-20.724711 -11.459745 -1.719391 -0.780203 -0.283664
-0.037186
Huckel EWMO eigenvalues for symmetry : 2
-0.865527 -0.157573
Huckel EWMO eigenvalues for symmetry : 3
-0.865527 -0.157573
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 13:53:38 2020
Host name : nazare089.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 1.19 seconds
WALL time used in FORMSUP is 0.61 seconds
@ 1 -108.363290761 7.88D+00 -1.08D+02 5 1 1 0
Virial theorem: -V/T = 1.923619
@ MULPOP C -1.67; O 1.67;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -109.568613663 2.39D+00 -1.21D+00 5 1 1 0
Virial theorem: -V/T = 1.867371
@ MULPOP C 0.73; O -0.73;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -109.702489488 3.35D-01 -1.34D-01 5 1 1 0
Virial theorem: -V/T = 1.897083
@ MULPOP C 0.37; O -0.37;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -109.709595559 9.24D-02 -7.11D-03 5 1 1 0
Virial theorem: -V/T = 1.895247
@ MULPOP C 0.44; O -0.44;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -109.710274214 2.26D-02 -6.79D-04 5 1 1 0
Virial theorem: -V/T = 1.895526
@ MULPOP C 0.42; O -0.42;
-----------------------------------------------------------------------------
@ 6 -109.710313706 3.93D-03 -3.95D-05 5 1 1 0
Virial theorem: -V/T = 1.895532
@ MULPOP C 0.43; O -0.43;
-----------------------------------------------------------------------------
@ 7 -109.710314932 6.00D-04 -1.23D-06 5 1 1 0
Virial theorem: -V/T = 1.895544
@ MULPOP C 0.43; O -0.43;
-----------------------------------------------------------------------------
@ 8 -109.710314962 6.79D-05 -3.04D-08 5 1 1 0
Virial theorem: -V/T = 1.895540
@ MULPOP C 0.43; O -0.43;
-----------------------------------------------------------------------------
@ 9 -109.710314963 1.21D-05 -4.87D-10 5 1 1 0
Virial theorem: -V/T = 1.895540
@ MULPOP C 0.43; O -0.43;
-----------------------------------------------------------------------------
@ 10 -109.710314963 1.64D-06 -1.63D-11 5 1 1 0
Virial theorem: -V/T = 1.895540
@ MULPOP C 0.43; O -0.43;
-----------------------------------------------------------------------------
@ 11 -109.710314963 2.78D-07 -2.56D-13 5 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -109.710314962666 2.78D-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 -20.71908920 -11.40219195 -1.60779848 -0.74639976 -0.46163672
0.18253765 0.23391471 0.39845398 0.57274287 0.71176329
0.78609441 0.81904291 1.13306665 1.35731751 1.66624223
1.74220364 1.80322312 1.96289305 2.13644142 2.23354878
2.40569667 3.03082968 3.36592971 3.66865075 4.02592940
2 B1 -1.07957197 0.19021484 0.41420657 0.62457274 0.93960992
1.05837397 1.61889368 1.87880267 2.14637653 2.29534813
2.53321512 3.28547650 3.70863083 4.20678722 4.55865177
5.21986615 5.68514513 5.83163478 6.27760531 6.40263012
8.03138992
3 B2 -1.07957197 0.19021484 0.41420657 0.62457274 0.93960992
1.05837397 1.61889368 1.87880267 2.14637653 2.29534813
2.53321512 3.28547650 3.70863083 4.20678722 4.55865177
5.21986615 5.68514513 5.83163478 6.27760531 6.40263012
8.03138992
4 A2 0.57274287 1.35731751 1.80322312 2.23354878 3.66865075
4.02592940 4.98378454 5.09523177 5.79956237 7.42879147
8.54082468 9.62152061 11.09573125 12.16275642 15.10218271
23.23328963
E(LUMO) : 0.18253765 au (symmetry 1)
- E(HOMO) : -0.46163672 au (symmetry 1)
------------------------------------------
gap : 0.64417437 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 3.170 1.275
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -109.710314962666
@ Nuclear repulsion: 43.636363636364
@ Electronic energy: -153.346678599029
@ Final gradient norm: 0.000000278486
Date and time (Linux) : Wed Jan 22 13:53:39 2020
Host name : nazare089.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 -0.0131 -1.0031 0.0264 0.0035 0.0037 0.0101 0.0519
2 C :s -0.0244 -0.0652 -0.9532 -0.6406 -0.5298 0.1525 0.4570
3 C :s -0.0259 -0.0266 0.1383 0.0046 -0.0051 -1.1744 -1.1308
4 C :s 0.0370 0.0887 0.4702 0.4579 -0.1635 -5.9516 13.1252
5 C :s 0.0090 0.0285 0.2715 0.2666 -0.3757 -6.3087 -4.5922
6 C :pz -0.0256 -0.1867 -0.8633 -1.0127 0.8351 -0.2020 -0.2637
7 C :pz 0.0039 0.1633 0.2417 0.2540 -0.2504 -2.5551 -3.7615
8 C :pz 0.0233 0.1221 0.3672 0.5252 -0.0409 0.3833 14.3900
9 C :pz 0.0066 0.0484 0.2154 0.2643 -0.0854 -1.3722 2.5810
10 C :dxx 0.0018 0.0084 0.0063 0.0129 -0.0101 -0.0293 -0.0490
11 C :dyy 0.0018 0.0084 0.0063 0.0129 -0.0101 -0.0293 -0.0490
12 C :dzz -0.0010 0.0023 -0.0155 -0.0128 0.0017 -0.0596 -0.0400
13 C :dxx -0.0075 -0.0456 -0.0414 -0.0990 0.0688 0.6805 0.6016
14 C :dyy -0.0075 -0.0456 -0.0414 -0.0990 0.0688 0.6805 0.6016
15 C :dzz -0.0037 -0.0011 0.0387 0.0087 -0.0019 -0.1338 0.5079
16 C :dxx -0.0002 -0.0006 -0.0023 0.0183 0.0447 1.0526 2.8210
17 C :dyy -0.0002 -0.0006 -0.0023 0.0183 0.0447 1.0526 2.8210
18 C :dzz 0.0003 0.0017 -0.0026 0.0246 0.0623 0.7047 4.0462
19 C :fxxz -0.0009 -0.0103 -0.0104 -0.0160 0.0090 0.0549 -0.0001
20 C :fyyz -0.0009 -0.0103 -0.0104 -0.0160 0.0090 0.0549 -0.0001
21 C :fzzz -0.0012 -0.0085 -0.0078 -0.0124 0.0069 0.0295 0.0318
22 C :fxxz -0.0014 -0.0072 -0.0043 -0.0269 -0.0104 -0.2730 -1.1653
23 C :fyyz -0.0014 -0.0072 -0.0043 -0.0269 -0.0104 -0.2730 -1.1653
24 C :fzzz -0.0010 -0.0025 0.0022 -0.0145 -0.0165 -0.3452 -1.0253
25 C :g500 0.0006 0.0031 0.0028 0.0060 -0.0042 -0.0286 -0.0310
26 C :g500 0.0011 0.0063 0.0055 0.0120 -0.0084 -0.0573 -0.0619
27 C :g500 0.0006 0.0034 -0.0023 0.0021 -0.0028 -0.0188 -0.0403
28 C :g500 0.0006 0.0031 0.0028 0.0060 -0.0042 -0.0286 -0.0310
29 C :g500 0.0006 0.0034 -0.0023 0.0021 -0.0028 -0.0188 -0.0403
31 O :s -1.0018 0.0249 0.0117 -0.0023 0.0005 0.0409 -0.0066
32 O :s -0.0232 -0.0563 -1.0237 0.0825 0.3136 0.2920 -0.1510
33 O :s 0.0048 -0.0032 0.0259 0.0307 0.0058 0.3539 0.2217
34 O :s 0.0163 0.0000 0.1345 0.3176 0.1193 5.2858 3.9193
35 O :s -0.0061 -0.0444 0.1808 -0.1736 -0.1499 3.7231 -27.8585
36 O :pz 0.0413 0.0629 0.4059 1.1425 -0.0731 0.2212 -0.0407
37 O :pz -0.0205 0.0486 0.0354 0.0948 -0.0456 0.0617 0.2883
38 O :pz -0.0272 -0.2136 -0.3209 -0.6990 0.1438 -3.7836 -4.0614
39 O :pz -0.0087 -0.0111 -0.0981 -0.0697 0.1004 0.1429 3.7703
40 O :dxx 0.0023 0.0011 -0.0017 0.0032 -0.0015 -0.0117 -0.0001
41 O :dyy 0.0023 0.0011 -0.0017 0.0032 -0.0015 -0.0117 -0.0001
42 O :dzz -0.0034 -0.0055 -0.0026 -0.0062 0.0062 -0.0242 0.0058
43 O :dxx 0.0002 0.0065 0.0064 0.0170 -0.0081 -0.0247 0.0072
44 O :dyy 0.0002 0.0065 0.0064 0.0170 -0.0081 -0.0247 0.0072
45 O :dzz 0.0141 -0.0073 -0.0270 -0.0176 0.0196 0.2727 0.2031
46 O :dxx 0.0009 0.0147 0.0069 0.0576 -0.0082 0.0651 0.6744
47 O :dyy 0.0009 0.0147 0.0069 0.0576 -0.0082 0.0651 0.6744
48 O :dzz 0.0021 0.0272 0.0191 0.0962 -0.0105 0.2403 1.1919
49 O :fxxz -0.0002 -0.0021 0.0011 -0.0023 0.0027 0.0108 0.0040
50 O :fyyz -0.0002 -0.0021 0.0011 -0.0023 0.0027 0.0108 0.0040
52 O :fxxz -0.0001 0.0189 0.0207 0.0472 -0.0090 0.2432 0.2765
53 O :fyyz -0.0001 0.0189 0.0207 0.0472 -0.0090 0.2432 0.2765
54 O :fzzz -0.0003 0.0185 0.0220 0.0485 -0.0128 0.2072 0.2113
57 O :g500 -0.0006 0.0011 0.0016 0.0036 -0.0013 -0.0170 0.0066
59 O :g500 -0.0006 0.0011 0.0016 0.0036 -0.0013 -0.0170 0.0066
60 O :g500 -0.0011 0.0005 0.0016 0.0017 -0.0003 -0.0113 0.0072
Orbital 8 9 10 11 12 13 14
1 C :s -0.0099 0.0000 -0.0033 0.0973 0.0077 0.0216 0.0000
2 C :s -0.1895 0.0000 0.1994 -0.0277 -0.1191 -0.1280 0.0000
3 C :s -3.4373 0.0000 1.0857 -3.5495 -0.2761 7.3047 0.0000
4 C :s -29.9257 0.0000 12.1612 16.4624 1.6409 56.7171 -0.0000
5 C :s 2.7534 -0.0000 8.0033 -5.9819 -2.1406 -0.5459 0.0000
6 C :pz -0.2488 0.0000 -0.2158 0.5051 0.1257 -0.7252 0.0000
7 C :pz 2.7376 -0.0000 8.2576 -9.8348 2.0636 -3.0713 -0.0000
8 C :pz -18.8537 0.0000 -3.0631 29.3171 3.7516 41.9799 -0.0000
9 C :pz 0.8170 -0.0000 2.2949 2.4017 0.1258 0.5801 -0.0000
10 C :dxx 0.0151 0.1902 0.0639 -0.1157 -0.0167 0.0167 0.0800
11 C :dyy 0.0151 -0.1902 0.0639 -0.1157 -0.0167 0.0167 -0.0800
12 C :dzz -0.0959 0.0000 0.0530 -0.1288 -0.1114 0.1172 0.0000
13 C :dxx -0.2259 -0.9047 -1.8519 1.6434 -0.0461 -0.1896 0.2875
14 C :dyy -0.2259 0.9047 -1.8519 1.6434 -0.0461 -0.1896 -0.2875
15 C :dzz 0.9944 -0.0000 2.0366 0.9709 2.0189 -0.8866 -0.0000
16 C :dxx -2.6298 0.6876 -3.2771 5.7320 -1.4552 2.8576 0.6460
17 C :dyy -2.6298 -0.6876 -3.2771 5.7320 -1.4552 2.8576 -0.6460
18 C :dzz -3.3982 -0.0000 -0.6709 7.6883 1.6728 5.8857 -0.0000
19 C :fxxz 0.0155 0.0060 -0.1499 0.0474 -0.0036 -0.0820 0.1064
20 C :fyyz 0.0155 -0.0060 -0.1499 0.0474 -0.0036 -0.0820 -0.1064
21 C :fzzz 0.0831 -0.0000 -0.0070 0.0915 0.0615 -0.1795 -0.0000
22 C :fxxz 1.2450 0.0825 1.0860 -2.6155 0.3041 -2.3974 0.4086
23 C :fyyz 1.2450 -0.0825 1.0860 -2.6155 0.3041 -2.3974 -0.4086
24 C :fzzz 1.3727 -0.0000 1.5978 -2.4023 0.6769 -2.4629 -0.0000
25 C :g500 0.0057 0.0892 0.0712 -0.0813 -0.0015 0.0179 0.0155
26 C :g500 0.0113 -0.0000 0.1424 -0.1626 -0.0029 0.0358 -0.0000
27 C :g500 -0.1098 0.0988 -0.0708 -0.0956 -0.1188 0.1800 0.0823
28 C :g500 0.0057 -0.0892 0.0712 -0.0813 -0.0015 0.0179 -0.0155
29 C :g500 -0.1098 -0.0988 -0.0708 -0.0956 -0.1188 0.1800 -0.0823
30 C :g500 -0.0898 0.0000 -0.1047 0.0169 -0.0923 0.1176 0.0000
31 O :s -0.0257 0.0000 -0.0481 -0.0216 0.1238 0.0603 -0.0000
32 O :s -0.1338 0.0000 0.0987 0.1192 0.2988 0.1134 -0.0000
33 O :s -0.2828 -0.0000 -2.3493 1.1735 -2.6936 -0.6020 0.0000
34 O :s 4.0544 -0.0000 -17.0021 13.4099 -12.2107 -17.4246 0.0000
35 O :s 32.8438 -0.0000 4.7108 -55.6428 19.0147 -51.6490 0.0000
36 O :pz 0.2560 0.0000 0.0973 0.0638 -0.2029 0.4574 0.0000
37 O :pz 0.7003 -0.0000 0.4771 0.4815 0.3903 -1.2523 -0.0000
38 O :pz -5.9869 0.0000 5.3968 -10.4223 -1.5419 13.5554 0.0000
39 O :pz -9.3732 0.0000 -4.8596 6.8689 -5.3912 9.2936 -0.0000
40 O :dxx 0.0129 0.0001 0.0151 0.0047 -0.0512 -0.0273 -0.0418
41 O :dyy 0.0129 -0.0001 0.0151 0.0047 -0.0512 -0.0273 0.0418
42 O :dzz 0.0048 -0.0000 0.0389 0.0189 -0.0462 -0.0266 0.0000
43 O :dxx 0.0215 0.0145 0.0084 0.0200 -0.1621 -0.0650 -0.0137
44 O :dyy 0.0215 -0.0145 0.0084 0.0200 -0.1621 -0.0650 0.0137
45 O :dzz 0.1054 -0.0000 -0.6728 0.6610 -0.1338 -0.4692 0.0000
46 O :dxx 0.0792 -0.1181 -1.2807 1.9886 -2.9724 -1.4494 -1.3385
47 O :dyy 0.0792 0.1181 -1.2807 1.9886 -2.9724 -1.4494 1.3385
48 O :dzz 1.1090 -0.0000 -0.5883 3.2627 -1.9740 -3.0181 -0.0000
49 O :fxxz 0.0161 -0.0024 -0.0175 0.0164 0.0141 -0.0415 0.0126
50 O :fyyz 0.0161 0.0024 -0.0175 0.0164 0.0141 -0.0415 -0.0126
51 O :fzzz -0.0039 -0.0000 0.0044 -0.0159 -0.0034 0.0104 0.0000
52 O :fxxz 0.2278 0.0299 -0.4223 0.6711 0.0821 -0.5657 0.2705
53 O :fyyz 0.2278 -0.0299 -0.4223 0.6711 0.0821 -0.5657 -0.2705
54 O :fzzz 0.1953 -0.0000 -0.3894 0.4974 0.0129 -0.5342 -0.0000
55 O :g500 0.0052 -0.0021 0.0015 -0.0004 -0.0175 -0.0144 -0.0131
56 O :g500 0.0104 0.0000 0.0031 -0.0008 -0.0351 -0.0288 -0.0000
57 O :g500 0.0029 -0.0027 0.0291 0.0098 -0.0400 -0.0065 -0.0406
58 O :g500 0.0052 0.0021 0.0015 -0.0004 -0.0175 -0.0144 0.0131
59 O :g500 0.0029 0.0027 0.0291 0.0098 -0.0400 -0.0065 0.0406
60 O :g500 0.0060 -0.0000 0.0268 0.0114 -0.0132 -0.0085 -0.0000
Orbital 15
2 C :s 0.1606
3 C :s 3.6342
4 C :s -23.5315
5 C :s -5.8189
6 C :pz 0.0723
7 C :pz -16.4755
8 C :pz 12.0046
9 C :pz -1.3483
10 C :dxx -0.1873
11 C :dyy -0.1873
12 C :dzz 0.4050
13 C :dxx 3.3827
14 C :dyy 3.3827
15 C :dzz -6.8528
16 C :dxx 4.5910
17 C :dyy 4.5910
18 C :dzz 1.6171
19 C :fxxz 0.1449
20 C :fyyz 0.1449
21 C :fzzz -0.1299
22 C :fxxz -3.1114
23 C :fyyz -3.1114
24 C :fzzz -4.1213
25 C :g500 -0.1290
26 C :g500 -0.2580
27 C :g500 0.3653
28 C :g500 -0.1290
29 C :g500 0.3653
30 C :g500 0.4400
31 O :s 0.0298
32 O :s 0.3638
33 O :s 5.2117
34 O :s 33.4609
35 O :s -23.3717
36 O :pz -0.0205
37 O :pz -0.7274
38 O :pz -5.6818
39 O :pz 7.4024
42 O :dzz -0.0254
43 O :dxx 0.1355
44 O :dyy 0.1355
45 O :dzz 0.7801
46 O :dxx 4.2266
47 O :dyy 4.2266
48 O :dzz 0.3694
51 O :fzzz 0.0161
52 O :fxxz 0.7097
53 O :fyyz 0.7097
54 O :fzzz 0.8525
60 O :g500 -0.0176
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :px 0.9458 -0.1250 -0.3060 0.1747 0.4652 1.1194 0.2504
2 C :px -0.2680 1.3856 0.5699 -2.8423 1.0118 2.8395 -8.1885
3 C :px -0.2891 -1.9642 -6.2233 1.1741 -13.5709 -9.0534 4.8098
4 C :px -0.2329 2.0828 -0.8521 -2.5947 -0.8197 0.2625 -1.9383
5 C :dxz 0.0533 0.0347 0.0393 -0.1976 -0.3497 0.2707 -0.2312
6 C :dxz -0.1465 0.4336 -0.5078 -0.9655 0.2539 -0.3809 -2.6500
7 C :dxz 0.0149 0.4527 -0.6998 -2.0467 -3.5898 0.6190 -1.6549
8 C :fxxx 0.0064 -0.0007 0.0227 0.0182 0.0893 0.0109 0.0367
9 C :fxyy 0.0064 -0.0007 0.0227 0.0182 0.0893 0.0109 0.0367
10 C :fxzz 0.0106 0.0322 0.0235 -0.0731 -0.0276 0.1150 -0.0879
11 C :fxxx -0.0097 0.3219 0.4591 -0.4781 1.0255 1.0257 -1.4550
12 C :fxyy -0.0097 0.3219 0.4591 -0.4781 1.0255 1.0257 -1.4550
13 C :fxzz -0.0172 0.4076 0.3952 -0.7648 0.5626 1.2218 -1.6473
14 C :g500 0.0138 -0.0122 0.0209 0.0002 -0.0883 0.0557 0.0462
15 C :g500 0.0138 -0.0122 0.0209 0.0002 -0.0883 0.0557 0.0462
16 C :g500 0.0139 -0.0049 0.0245 -0.0204 -0.1486 0.1001 0.0726
17 O :px 0.9238 -0.2239 0.0203 -0.4928 0.3970 -0.3805 0.5163
18 O :px -0.0204 -0.0127 0.2528 0.0125 -0.9122 0.7612 0.4152
19 O :px -0.0427 -1.2714 0.0226 3.7858 7.4290 -5.0489 6.5276
20 O :px -0.1652 -1.1034 3.8036 4.3392 4.6589 1.3011 3.7952
21 O :dxz -0.0173 0.0061 -0.0060 -0.0122 0.0286 -0.0593 -0.0838
22 O :dxz -0.0725 0.1348 0.0656 -0.2818 -0.4822 0.4182 -0.5044
23 O :dxz -0.0485 0.4167 -0.5398 -1.3120 -0.5232 -0.3708 -4.4126
24 O :fxxx -0.0008 0.0016 0.0052 -0.0032 -0.0190 0.0155 -0.0016
25 O :fxyy -0.0008 0.0016 0.0052 -0.0032 -0.0190 0.0155 -0.0016
26 O :fxzz 0.0106 -0.0134 0.0010 0.0267 0.0232 -0.0187 0.0687
27 O :fxxx 0.0004 0.0426 0.0955 -0.1261 -0.5182 0.4278 -0.0767
28 O :fxyy 0.0004 0.0426 0.0955 -0.1261 -0.5182 0.4278 -0.0767
29 O :fxzz 0.0096 -0.0211 0.1605 0.0504 -0.5242 0.4717 0.5851
30 O :g500 0.0036 -0.0010 -0.0096 -0.0037 0.0241 -0.0287 -0.0263
31 O :g500 0.0036 -0.0010 -0.0096 -0.0037 0.0241 -0.0287 -0.0263
32 O :g500 -0.0003 0.0064 -0.0124 -0.0213 0.0129 -0.0219 -0.0881
Orbital 8 9 10 11
1 C :px -0.0000 0.5444 0.6838 0.8921
2 C :px 0.0000 -0.9761 -1.6486 -7.3043
3 C :px 0.0000 -0.7649 15.7659 0.8126
4 C :px 0.0000 -0.8142 -0.1482 -0.6846
5 C :dxz -0.0000 -0.2520 0.9333 -1.3367
6 C :dxz 0.0000 -0.8222 -4.5130 1.2621
7 C :dxz 0.0000 -2.2533 2.0517 -1.7075
8 C :fxxx -0.0183 -0.0013 -0.1562 0.1739
9 C :fxyy 0.0550 -0.0013 -0.1562 0.1739
10 C :fxzz 0.0000 -0.2391 -0.1936 -0.2042
11 C :fxxx 0.2294 -0.1023 -1.7632 -1.1086
12 C :fxyy -0.6883 -0.1023 -1.7632 -1.1086
13 C :fxzz 0.0000 -1.9532 -1.8358 -0.5844
14 C :g500 0.0169 -0.0098 0.4041 -0.3124
15 C :g500 -0.0507 -0.0098 0.4041 -0.3124
16 C :g500 -0.0000 -0.2123 0.3732 -0.3291
17 O :px -0.0000 -0.4489 0.1617 -0.3622
18 O :px 0.0000 -0.2273 1.2317 -4.1235
19 O :px -0.0000 8.2317 -5.2210 22.9204
20 O :px -0.0000 1.6044 -3.1703 1.1673
21 O :dxz -0.0000 0.0468 -0.0087 0.0581
22 O :dxz 0.0000 -0.7456 0.0442 -1.6415
23 O :dxz 0.0000 0.8744 1.4932 -3.8094
24 O :fxxx 0.0035 -0.0171 0.0208 -0.0652
25 O :fxyy -0.0104 -0.0171 0.0208 -0.0652
26 O :fxzz 0.0000 0.0241 -0.0177 0.0966
27 O :fxxx -0.0298 -0.3959 0.5329 -2.0331
28 O :fxyy 0.0894 -0.3959 0.5329 -2.0331
29 O :fxzz 0.0000 -0.7732 0.3439 -1.4737
30 O :g500 0.0032 0.0388 -0.0110 0.0618
31 O :g500 -0.0096 0.0388 -0.0110 0.0618
32 O :g500 -0.0000 0.0589 0.0422 -0.0228
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :py 0.9458 -0.1250 -0.3060 0.1747 0.4652 1.1194 0.2504
2 C :py -0.2680 1.3856 0.5699 -2.8423 1.0118 2.8395 -8.1885
3 C :py -0.2891 -1.9642 -6.2233 1.1741 -13.5709 -9.0534 4.8098
4 C :py -0.2329 2.0828 -0.8521 -2.5947 -0.8197 0.2625 -1.9383
5 C :dyz 0.0533 0.0347 0.0393 -0.1976 -0.3497 0.2707 -0.2312
6 C :dyz -0.1465 0.4336 -0.5078 -0.9655 0.2539 -0.3809 -2.6500
7 C :dyz 0.0149 0.4527 -0.6998 -2.0467 -3.5898 0.6190 -1.6549
8 C :fxxy 0.0064 -0.0007 0.0227 0.0182 0.0893 0.0109 0.0367
9 C :fyyy 0.0064 -0.0007 0.0227 0.0182 0.0893 0.0109 0.0367
10 C :fyzz 0.0106 0.0322 0.0235 -0.0731 -0.0276 0.1150 -0.0879
11 C :fxxy -0.0097 0.3219 0.4591 -0.4781 1.0255 1.0257 -1.4550
12 C :fyyy -0.0097 0.3219 0.4591 -0.4781 1.0255 1.0257 -1.4550
13 C :fyzz -0.0172 0.4076 0.3952 -0.7648 0.5626 1.2218 -1.6473
14 C :g500 0.0138 -0.0122 0.0209 0.0002 -0.0883 0.0557 0.0462
15 C :g500 0.0138 -0.0122 0.0209 0.0002 -0.0883 0.0557 0.0462
16 C :g500 0.0139 -0.0049 0.0245 -0.0204 -0.1486 0.1001 0.0726
17 O :py 0.9238 -0.2239 0.0203 -0.4928 0.3970 -0.3805 0.5163
18 O :py -0.0204 -0.0127 0.2528 0.0125 -0.9122 0.7612 0.4152
19 O :py -0.0427 -1.2714 0.0226 3.7858 7.4290 -5.0489 6.5276
20 O :py -0.1652 -1.1034 3.8036 4.3392 4.6589 1.3011 3.7952
21 O :dyz -0.0173 0.0061 -0.0060 -0.0122 0.0286 -0.0593 -0.0838
22 O :dyz -0.0725 0.1348 0.0656 -0.2818 -0.4822 0.4182 -0.5044
23 O :dyz -0.0485 0.4167 -0.5398 -1.3120 -0.5232 -0.3708 -4.4126
24 O :fxxy -0.0008 0.0016 0.0052 -0.0032 -0.0190 0.0155 -0.0016
25 O :fyyy -0.0008 0.0016 0.0052 -0.0032 -0.0190 0.0155 -0.0016
26 O :fyzz 0.0106 -0.0134 0.0010 0.0267 0.0232 -0.0187 0.0687
27 O :fxxy 0.0004 0.0426 0.0955 -0.1261 -0.5182 0.4278 -0.0767
28 O :fyyy 0.0004 0.0426 0.0955 -0.1261 -0.5182 0.4278 -0.0767
29 O :fyzz 0.0096 -0.0211 0.1605 0.0504 -0.5242 0.4717 0.5851
30 O :g500 0.0036 -0.0010 -0.0096 -0.0037 0.0241 -0.0287 -0.0263
31 O :g500 0.0036 -0.0010 -0.0096 -0.0037 0.0241 -0.0287 -0.0263
32 O :g500 -0.0003 0.0064 -0.0124 -0.0213 0.0129 -0.0219 -0.0881
Orbital 8 9 10 11
1 C :py -0.0000 0.5444 0.6838 0.8921
2 C :py -0.0000 -0.9761 -1.6486 -7.3043
3 C :py 0.0000 -0.7649 15.7659 0.8126
4 C :py 0.0000 -0.8142 -0.1482 -0.6846
5 C :dyz 0.0000 -0.2520 0.9333 -1.3367
6 C :dyz -0.0000 -0.8222 -4.5130 1.2621
7 C :dyz 0.0000 -2.2533 2.0517 -1.7075
8 C :fxxy 0.0550 -0.0013 -0.1562 0.1739
9 C :fyyy -0.0183 -0.0013 -0.1562 0.1739
10 C :fyzz 0.0000 -0.2391 -0.1936 -0.2042
11 C :fxxy -0.6883 -0.1023 -1.7632 -1.1086
12 C :fyyy 0.2294 -0.1023 -1.7632 -1.1086
13 C :fyzz 0.0000 -1.9532 -1.8358 -0.5844
14 C :g500 -0.0507 -0.0098 0.4041 -0.3124
15 C :g500 0.0169 -0.0098 0.4041 -0.3124
16 C :g500 0.0000 -0.2123 0.3732 -0.3291
17 O :py -0.0000 -0.4489 0.1617 -0.3622
18 O :py 0.0000 -0.2273 1.2317 -4.1235
19 O :py -0.0000 8.2317 -5.2210 22.9204
20 O :py -0.0000 1.6044 -3.1703 1.1673
21 O :dyz -0.0000 0.0468 -0.0087 0.0581
22 O :dyz 0.0000 -0.7456 0.0442 -1.6415
23 O :dyz -0.0000 0.8744 1.4932 -3.8094
24 O :fxxy -0.0104 -0.0171 0.0208 -0.0652
25 O :fyyy 0.0035 -0.0171 0.0208 -0.0652
26 O :fyzz 0.0000 0.0241 -0.0177 0.0966
27 O :fxxy 0.0894 -0.3959 0.5329 -2.0331
28 O :fyyy -0.0298 -0.3959 0.5329 -2.0331
29 O :fyzz 0.0000 -0.7732 0.3439 -1.4737
30 O :g500 -0.0096 0.0388 -0.0110 0.0618
31 O :g500 0.0032 0.0388 -0.0110 0.0618
32 O :g500 -0.0000 0.0589 0.0422 -0.0228
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :dxy 0.3804 0.1601 1.0835 0.4098 -2.3264 -1.1732 -1.1793
2 C :dxy -1.8094 0.5751 -7.5148 -5.6006 9.9312 9.8075 1.7628
3 C :dxy 1.3751 1.2920 0.7276 -0.8108 -1.0092 0.1066 -0.6851
4 C :fxyz 0.0119 0.2127 -0.1918 -0.3499 -0.2239 0.7478 -0.1952
5 C :fxyz 0.1651 0.8172 -0.0643 -2.7853 0.1812 1.2934 -1.4870
6 C :g500 0.1784 0.0310 0.6048 0.3218 -1.0679 -0.7814 -0.4710
7 C :g500 0.1784 0.0310 0.6048 0.3218 -1.0679 -0.7814 -0.4710
8 C :g500 0.1976 0.1646 0.5496 0.0105 -1.1466 -0.4566 -0.6682
9 O :dxy 0.0001 -0.0835 0.0260 0.0309 -0.0080 -0.0715 0.1748
10 O :dxy 0.0290 -0.0274 -0.0016 0.2864 -0.3737 -0.1087 0.5458
11 O :dxy -0.2361 -2.6770 1.1538 3.9057 0.4226 -3.1071 2.0676
12 O :fxyz -0.0048 0.0251 -0.0311 -0.0397 0.0246 0.0875 0.0080
13 O :fxyz 0.0598 0.5410 -0.2663 -0.9549 -0.6125 2.0292 -1.8595
14 O :g500 -0.0042 -0.0262 0.0066 0.0446 0.0008 -0.0281 0.1236
15 O :g500 -0.0042 -0.0262 0.0066 0.0446 0.0008 -0.0281 0.1236
16 O :g500 -0.0055 -0.0813 0.0555 0.1181 0.0427 -0.2122 0.1820
Orbital 8 9 10
1 C :dxy 0.0000 0.0946 -0.6701
2 C :dxy 0.0000 -2.0157 8.6977
3 C :dxy 0.0000 -0.2778 -0.4490
4 C :fxyz 0.0000 -0.1804 -0.4588
5 C :fxyz 0.0000 -1.2431 0.2530
6 C :g500 -0.2907 0.2414 -1.0212
7 C :g500 0.2907 0.2414 -1.0212
8 C :g500 0.0000 -0.9877 -1.0632
9 O :dxy -0.0000 0.0745 0.0932
10 O :dxy 0.0000 0.8903 0.0366
11 O :dxy -0.0000 1.2571 -0.3099
12 O :fxyz 0.0000 -0.1651 -0.0806
13 O :fxyz 0.0000 -0.0281 -0.0420
14 O :g500 0.0059 0.0669 0.0238
15 O :g500 -0.0059 0.0669 0.0238
16 O :g500 -0.0000 0.0813 0.1081
Total CPU time used in SIRIUS : 3.28 seconds
Total wall time used in SIRIUS : 1.30 seconds
Date and time (Linux) : Wed Jan 22 13:53:39 2020
Host name : nazare089.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 337
Number of t2 amplitudes : 118408
Total number of amplitudes in ccsd : 118745
Iter. 1: Coupled cluster MP2 energy : -110.1319611345314939
Iter. 1: Coupled cluster CC2 energy : -110.1319496816885106
Iter. 2: Coupled cluster CC2 energy : -110.1332381964673317
Iter. 3: Coupled cluster CC2 energy : -110.1333363778633583
Iter. 4: Coupled cluster CC2 energy : -110.1332950416373393
Iter. 5: Coupled cluster CC2 energy : -110.1332935806506583
Iter. 6: Coupled cluster CC2 energy : -110.1332957050943406
Iter. 7: Coupled cluster CC2 energy : -110.1332957068861589
CC2 energy converged to within 0.10D-07 is -110.133295706886
Final 2-norm of the CC vector function: 9.57897676D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -109.7103149627
Total MP2 energy: -110.1319611345
Total CC2 energy: -110.1332957069
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 118745
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.221
Start vector guessed from diagonal
... selected element no.222
Start vector guessed from diagonal
... selected element no.223
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4070697230 11.0769306320
2 0.4629425354 12.5973071986
3 0.5870623203 15.9747783532
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -109.726225983914830
@@ 1 2 -109.670353171459098
@@ 1 3 -109.546233386572439
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1374 %
Double Excitation Contribution : 2.8626 %
||T1||/||T2|| : 5.8252
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 | | 0.978742 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 221 166 | 24476 | 0.036550 |
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.061868 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.070718 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.036502 |
| 1 1 1 1 | 6 1 5 5 | 226 221 | 25646 | 0.043998 |
| 2 1 2 1 | 5 1 1 5 | 280 221 | 39281 | 0.034110 |
| 3 1 3 1 | 5 1 1 5 | 311 221 | 48426 | 0.034110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.197117
Printed all double excitations greater than 0.033839
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4768 %
Double Excitation Contribution : 2.5232 %
||T1||/||T2|| : 6.2155
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 | | 0.971997 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.050207 |
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.088157 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | 0.047529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.197461
Printed all double excitations greater than 0.031769
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7668 %
Double Excitation Contribution : 4.2332 %
||T1||/||T2|| : 4.7563
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 166 | | -0.958199 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 166 166 | 13861 | -0.070241 |
| 1 1 1 1 | 3 1 4 4 | 168 166 | 14194 | -0.046813 |
| 1 1 1 1 | 2 1 5 4 | 222 166 | 24697 | 0.049731 |
| 2 1 2 1 | 3 1 1 4 | 278 166 | 38669 | 0.049326 |
| 3 1 3 1 | 3 1 1 4 | 309 166 | 47752 | 0.049326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.195721
Printed all double excitations greater than 0.041150
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 237153
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.221
Start vector guessed from diagonal
... selected element no.222
Start vector guessed from diagonal
... selected element no.223
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3779090549 10.2834284901
2 0.4292511354 11.6805175674
3 0.5565709643 15.1450663487
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -109.755386651955618
@@ 1 2 -109.704044571506230
@@ 1 3 -109.576724742623853
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2834 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4414 %
Double Excitation Contribution (+/-): 0.1325 % / 0.4261 %
||T1||/||T2|| : 13.3423
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 | | 0.869015 |
| 1 1 | 2 5 | 222 | | 0.453648 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.021387 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | -0.014960 |
| 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | 0.021177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.199441
Printed all double excitations greater than 0.014948
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2833 %
Double Excitation Contribution (+/-): 0.1446 % / 0.5721 %
||T1||/||T2|| : 11.7696
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 | | -0.456879 |
| 1 1 | 2 5 | 222 | | 0.856160 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.041320 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.023879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.199282
Printed all double excitations greater than 0.016932
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7983 %
Double Excitation Contribution (+/-): 0.3987 % / 0.8030 %
||T1||/||T2|| : 9.0675
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 166 | | -0.937019 |
| 1 1 | 3 5 | 223 | | -0.213724 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 4 | 278 166 | (-) 38669 | 0.023183 |
| 3 1 3 1 | 3 1 1 4 | 309 166 | (-) 47752 | 0.023183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.198795
Printed all double excitations greater than 0.021924
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no.126
Start vector guessed from diagonal
... selected element no. 94
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3973185396 10.8115874356
2 0.5848613046 15.9148856682
3 0.5995822832 16.3154638732
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -109.735977167256934
@@ 2 2 -109.548434402315181
@@ 2 3 -109.533713423702878
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7059 %
Double Excitation Contribution : 3.2941 %
||T1||/||T2|| : 5.4182
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 | | 0.976364 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.076825 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.090737 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.041590 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.058509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.196678
Printed all double excitations greater than 0.036300
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4615 %
Double Excitation Contribution : 2.5385 %
||T1||/||T2|| : 6.1962
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 126 | | 0.959528 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.041646 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.054063 |
| 2 1 1 1 | 27 23 3 4 | 89 188 | 42351 | 0.038031 |
| 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.040049 |
| 2 1 1 1 | 19 23 5 4 | 143 188 | 42405 | 0.032392 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.197445
Printed all double excitations greater than 0.031866
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5386 %
Double Excitation Contribution : 4.4614 %
||T1||/||T2|| : 4.6276
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 | | 0.947082 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 31 30 3 3 | 93 140 | 31507 | 0.069843 |
| 2 1 1 1 | 25 30 5 3 | 149 140 | 31563 | -0.050556 |
| 2 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.052828 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | -0.044744 |
| 1 1 2 1 | 50 30 1 3 | 205 140 | 31619 | -0.054614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.195488
Printed all double excitations greater than 0.042244
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no.126
Start vector guessed from diagonal
... selected element no. 94
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3703517143 10.0777827904
2 0.5262012910 14.3186655025
3 0.5952069678 16.1964054851
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -109.762943992593534
@@ 2 2 -109.607094415836983
@@ 2 3 -109.538088739092998
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4131 %
Double Excitation Contribution (+/-): 0.1120 % / 0.4749 %
||T1||/||T2|| : 13.0149
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 | | 0.949618 |
| 2 1 | 3 5 | 127 | | 0.232849 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.020738 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.031177 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | (-) 42014 | -0.021744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.199412
Printed all double excitations greater than 0.015322
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3187 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3484 %
Double Excitation Contribution (+/-): 0.1413 % / 0.5103 %
||T1||/||T2|| : 12.3478
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 | | 0.247946 |
| 2 1 | 2 5 | 126 | | 0.892647 |
| 2 1 | 3 5 | 127 | | -0.313063 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.024404 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.023766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.199347
Printed all double excitations greater than 0.016144
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4300 %
Double Excitation Contribution (+/-): 0.4699 % / 1.1001 %
||T1||/||T2|| : 7.9180
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 | | 0.966192 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | -0.032668 |
| 2 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | 0.025589 |
| 2 1 1 1 | 10 31 1 3 | 10 141 | (-) 31650 | 0.026819 |
| 1 1 2 1 | 50 30 1 3 | 205 140 | (-) 31619 | 0.027154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.198424
Printed all double excitations greater than 0.025060
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no.126
Start vector guessed from diagonal
... selected element no. 94
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3973185396 10.8115874356
2 0.5848613046 15.9148856682
3 0.5995822832 16.3154638732
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -109.735977167256991
@@ 3 2 -109.548434402314697
@@ 3 3 -109.533713423702906
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7059 %
Double Excitation Contribution : 3.2941 %
||T1||/||T2|| : 5.4182
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 | | 0.976364 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.076825 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.090737 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.041590 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.058509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.196678
Printed all double excitations greater than 0.036300
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4615 %
Double Excitation Contribution : 2.5385 %
||T1||/||T2|| : 6.1962
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 126 | | 0.959528 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.041646 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.054063 |
| 3 1 1 1 | 27 23 3 4 | 89 188 | 42351 | 0.038031 |
| 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.040049 |
| 1 1 3 1 | 3 23 1 4 | 174 188 | 42436 | 0.032392 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.197445
Printed all double excitations greater than 0.031866
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5386 %
Double Excitation Contribution : 4.4614 %
||T1||/||T2|| : 4.6276
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 | | 0.947082 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 31 30 3 3 | 93 140 | 31507 | 0.069843 |
| 3 1 1 1 | 25 30 5 3 | 149 140 | 31563 | -0.050556 |
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.044744 |
| 3 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.054614 |
| 1 1 3 1 | 34 30 1 3 | 205 140 | 31619 | -0.052828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.195488
Printed all double excitations greater than 0.042244
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no.126
Start vector guessed from diagonal
... selected element no. 94
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3703517143 10.0777827904
2 0.5262012910 14.3186655025
3 0.5952069678 16.1964054851
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -109.762943992593563
@@ 3 2 -109.607094415836727
@@ 3 3 -109.538088739093027
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4131 %
Double Excitation Contribution (+/-): 0.1120 % / 0.4749 %
||T1||/||T2|| : 13.0149
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 | | 0.949618 |
| 3 1 | 3 5 | 127 | | 0.232849 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.020738 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.031177 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | (-) 42014 | -0.021744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.199412
Printed all double excitations greater than 0.015322
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3187 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3484 %
Double Excitation Contribution (+/-): 0.1413 % / 0.5103 %
||T1||/||T2|| : 12.3478
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 | | 0.247946 |
| 3 1 | 2 5 | 126 | | 0.892647 |
| 3 1 | 3 5 | 127 | | -0.313063 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.024404 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.023766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.199347
Printed all double excitations greater than 0.016144
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4300 %
Double Excitation Contribution (+/-): 0.4699 % / 1.1001 %
||T1||/||T2|| : 7.9180
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 | | 0.966192 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | -0.032668 |
| 3 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | 0.025589 |
| 3 1 1 1 | 10 31 1 3 | 10 141 | (-) 31650 | 0.027154 |
| 1 1 3 1 | 34 30 1 3 | 205 140 | (-) 31619 | 0.026819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.198424
Printed all double excitations greater than 0.025060
*******************************************************************************
--------------------------
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. 65
Start vector guessed from diagonal
... selected element no. 81
Start vector guessed from diagonal
... selected element no.112
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7001375412 19.0517116336
2 0.9050188284 24.6268150566
3 0.9395271893 25.5658353250
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -109.433158165679927
@@ 4 2 -109.228276878494782
@@ 4 3 -109.193768517538629
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.0517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9506 %
Double Excitation Contribution : 3.0494 %
||T1||/||T2|| : 5.6386
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.981932 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.049021 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.059539 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | -0.059704 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | 72869 | -0.047439 |
| 4 1 1 1 | 4 44 5 3 | 68 154 | 72870 | 0.047877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.196927
Printed all double excitations greater than 0.034925
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.6268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6941 %
Double Excitation Contribution : 4.3059 %
||T1||/||T2|| : 4.7142
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 49 | | 0.969011 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 6 1 3 | 12 116 | 67418 | 0.063115 |
| 4 1 1 1 | 13 7 1 3 | 13 117 | 67561 | -0.053467 |
| 2 1 3 1 | 13 6 1 3 | 124 116 | 67530 | -0.053467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.195647
Printed all double excitations greater than 0.041501
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.5658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7364 %
Double Excitation Contribution : 4.2636 %
||T1||/||T2|| : 4.7386
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 | | 0.675972 |
| 3 2 | 1 1 | 81 | | 0.675972 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | -0.045497 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | -0.045497 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.195690
Printed all double excitations greater than 0.041297
*******************************************************************************
--------------------------
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. 65
Start vector guessed from diagonal
... selected element no. 81
Start vector guessed from diagonal
... selected element no.112
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6835206189 18.5995421763
2 0.9038467801 24.5949220005
3 0.9334538774 25.4005720994
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -109.449775087986666
@@ 4 2 -109.229448926774850
@@ 4 3 -109.199841829514313
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.5995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4190 %
Double Excitation Contribution (+/-): 0.1105 % / 0.4705 %
||T1||/||T2|| : 13.0816
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.991300 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.021630 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.027404 |
| 4 1 1 1 | 4 44 5 3 | 68 154 | (-) 72870 | -0.019040 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.199418
Printed all double excitations greater than 0.015244
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.5949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5175 %
Double Excitation Contribution (+/-): 0.4214 % / 1.0611 %
||T1||/||T2|| : 8.1518
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 49 | | 0.981510 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 6 1 3 | 12 116 | (-) 67418 | -0.030082 |
| 4 1 1 1 | 13 7 1 3 | 13 117 | (-) 67561 | 0.027005 |
| 2 1 3 1 | 13 6 1 3 | 124 116 | (-) 67530 | 0.027005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.198512
Printed all double excitations greater than 0.024352
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.4006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5518 %
Double Excitation Contribution (+/-): 0.4716 % / 0.9766 %
||T1||/||T2|| : 8.2493
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 | | 0.677913 |
| 3 2 | 1 1 | 81 | | 0.677913 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 3 | 95 63 | (-) 14107 | 0.005008 |
| 3 2 1 1 | 5 1 4 3 | 98 63 | (-) 14110 | -0.006254 |
| 3 2 1 1 | 3 1 5 3 | 127 63 | (-) 14139 | -0.006221 |
| 3 2 1 1 | 1 2 3 4 | 63 95 | (-) 21307 | -0.005008 |
| 3 2 1 1 | 1 5 3 4 | 63 98 | (-) 21985 | 0.006254 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.009464 |
| 3 2 1 1 | 3 1 5 5 | 127 125 | (-) 28151 | -0.008858 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.009464 |
| 3 2 1 1 | 1 3 3 5 | 63 127 | (-) 28539 | 0.006221 |
| 3 2 1 1 | 1 3 5 5 | 125 127 | (-) 28601 | 0.008858 |
| 4 2 2 1 | 9 1 1 3 | 164 63 | (-) 14176 | -0.005934 |
| 4 2 2 1 | 1 1 1 5 | 156 125 | (-) 28180 | -0.005052 |
| 1 2 3 1 | 41 1 1 3 | 212 63 | (-) 14224 | -0.006011 |
| 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | 0.006659 |
| 1 2 3 1 | 40 3 1 5 | 211 127 | (-) 28687 | 0.005164 |
| 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | -0.006659 |
| 3 1 1 2 | 3 1 5 1 | 127 156 | (-) 35157 | -0.005164 |
| 3 1 1 2 | 1 2 3 1 | 63 157 | (-) 35319 | 0.006011 |
| 3 1 1 2 | 1 17 5 1 | 125 172 | (-) 38771 | 0.005052 |
| 3 1 1 2 | 1 25 3 1 | 63 180 | (-) 40517 | -0.005934 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | 0.015345 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | -0.017177 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | 0.013150 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | -0.014257 |
| 4 1 1 1 | 8 27 1 4 | 8 192 | (+) 78206 | 0.005232 |
| 4 1 1 1 | 8 27 1 4 | 8 192 | (-) 78206 | -0.005593 |
| 4 1 1 1 | 10 27 1 4 | 10 192 | (+) 78208 | -0.008211 |
| 4 1 1 1 | 10 27 1 4 | 10 192 | (-) 78208 | 0.008275 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | 0.011647 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.012996 |
| 4 1 1 1 | 3 27 2 4 | 19 192 | (+) 78217 | -0.005661 |
| 4 1 1 1 | 3 27 2 4 | 19 192 | (-) 78217 | 0.006187 |
| 4 1 1 1 | 11 27 4 4 | 59 192 | (-) 78257 | 0.007880 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | -0.016995 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | 0.022497 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | -0.005972 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | 0.005042 |
| 4 1 1 1 | 16 27 4 4 | 64 192 | (+) 78262 | 0.014184 |
| 4 1 1 1 | 16 27 4 4 | 64 192 | (-) 78262 | -0.017962 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | -0.006250 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | 0.007810 |
| 4 1 1 1 | 5 27 5 4 | 69 192 | (+) 78267 | 0.006152 |
| 4 1 1 1 | 5 27 5 4 | 69 192 | (-) 78267 | -0.007182 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.012342 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | -0.012727 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | 0.014621 |
| 4 1 1 1 | 6 28 1 4 | 6 193 | (+) 78346 | 0.008247 |
| 4 1 1 1 | 6 28 1 4 | 6 193 | (-) 78346 | -0.008639 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | (+) 78348 | 0.008422 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | -0.008552 |
| 4 1 1 1 | 2 45 3 5 | 34 265 | (+) 88598 | -0.005600 |
| 4 1 1 1 | 2 45 3 5 | 34 265 | (-) 88598 | 0.007057 |
| 4 1 1 1 | 5 45 3 5 | 37 265 | (+) 88601 | 0.005457 |
| 4 1 1 1 | 3 46 1 5 | 3 266 | (+) 88709 | 0.014184 |
| 4 1 1 1 | 3 46 1 5 | 3 266 | (-) 88709 | -0.017962 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | -0.006250 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | 0.007810 |
| 4 1 1 1 | 8 46 1 5 | 8 266 | (+) 88714 | 0.006152 |
| 4 1 1 1 | 8 46 1 5 | 8 266 | (-) 88714 | -0.007182 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.012342 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | 0.014621 |
| 4 1 1 1 | 8 46 4 5 | 56 266 | (-) 88762 | -0.008639 |
| 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | -0.008552 |
| 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | 0.012727 |
| 4 1 1 1 | 6 53 5 5 | 70 273 | (+) 89770 | -0.008247 |
| 3 1 2 1 | 15 26 1 4 | 95 191 | (+) 78151 | -0.005600 |
| 3 1 2 1 | 15 26 1 4 | 95 191 | (-) 78151 | 0.007057 |
| 3 1 2 1 | 18 26 1 4 | 98 191 | (+) 78154 | 0.005457 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | 0.015345 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | -0.017177 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | 0.013150 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | -0.014257 |
| 3 1 2 1 | 9 45 1 5 | 89 265 | (+) 88653 | 0.005232 |
| 3 1 2 1 | 9 45 1 5 | 89 265 | (-) 88653 | -0.005593 |
| 3 1 2 1 | 11 45 1 5 | 91 265 | (+) 88655 | -0.008211 |
| 3 1 2 1 | 11 45 1 5 | 91 265 | (-) 88655 | 0.008275 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | 0.011647 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | -0.012996 |
| 3 1 2 1 | 20 45 1 5 | 100 265 | (+) 88664 | -0.005661 |
| 3 1 2 1 | 20 45 1 5 | 100 265 | (-) 88664 | 0.006187 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.013721 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | 0.016395 |
| 3 1 2 1 | 7 46 1 5 | 87 266 | (-) 88793 | -0.009016 |
| 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | -0.010061 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.013721 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | 0.016395 |
| 2 1 3 1 | 6 27 1 4 | 117 192 | (-) 78315 | -0.009016 |
| 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | -0.010061 |
| 2 1 3 1 | 29 45 1 5 | 140 265 | (-) 88704 | 0.007880 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | -0.016995 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | 0.022497 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | -0.005972 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | 0.005042 |
| 4 2 1 2 | 2 3 3 1 | 34 278 | (+) 90444 | -0.008422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.198547
Printed all double excitations greater than 0.004814
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 : -110.1332957068861589
Iter. 1: Coupled cluster CCSD energy : -110.1395538033219452
Iter. 2: Coupled cluster CCSD energy : -110.1434701256445123
Iter. 3: Coupled cluster CCSD energy : -110.1434463199179703
Iter. 4: Coupled cluster CCSD energy : -110.1433814084611669
Iter. 5: Coupled cluster CCSD energy : -110.1433874770320500
Iter. 6: Coupled cluster CCSD energy : -110.1433882591026645
Iter. 7: Coupled cluster CCSD energy : -110.1433878763979521
Iter. 8: Coupled cluster CCSD energy : -110.1433878625349791
Iter. 9: Coupled cluster CCSD energy : -110.1433878748984085
Iter. 10: Coupled cluster CCSD energy : -110.1433878746762645
CCSD energy converged to within 0.10D-07 is -110.143387874676
Final 2-norm of the CC vector function: 2.24145059D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -109.7103149627
Total RSTAR energy: -110.1332957069
Total CCSD energy: -110.1433878747
+--------------------------------------------+
! 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 0.4066742584 11.0661694931
2 0.4606310983 12.5344097962
3 0.5957896342 16.2122606450
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -109.736713616295006
@@ 1 2 -109.682756776327494
@@ 1 3 -109.547598240460630
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3053 %
Double Excitation Contribution : 3.6947 %
||T1||/||T2|| : 5.1055
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 | | 0.974127 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.064510 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.084614 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.048883 |
| 1 1 1 1 | 6 1 5 5 | 226 221 | 25646 | 0.058555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.196271
Printed all double excitations greater than 0.038443
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3899 %
Double Excitation Contribution : 3.6101 %
||T1||/||T2|| : 5.1672
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 | | 0.965563 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.062998 |
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.102231 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | 0.074762 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.196357
Printed all double excitations greater than 0.038001
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2123 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8609 %
Double Excitation Contribution : 4.1391 %
||T1||/||T2|| : 4.8125
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 166 | | -0.932308 |
| 1 1 | 3 5 | 223 | | -0.240550 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 166 166 | 13861 | -0.059986 |
| 1 1 1 1 | 3 1 4 4 | 168 166 | 14194 | -0.043197 |
| 1 1 1 1 | 7 1 4 4 | 172 166 | 14872 | 0.042056 |
| 1 1 1 1 | 2 1 5 4 | 222 166 | 24697 | 0.053171 |
| 2 1 2 1 | 3 1 1 4 | 278 166 | 38669 | 0.041774 |
| 3 1 3 1 | 3 1 1 4 | 309 166 | 47752 | 0.041774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.195817
Printed all double excitations greater than 0.040690
--------------------------
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 0.3778808263 10.2826603507
2 0.4287654179 11.6673005237
3 0.5610442419 15.2667904261
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -109.765507048352902
@@ 1 2 -109.714622456728648
@@ 1 3 -109.582343632739438
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3183 %
Double Excitation Contribution (+/-): 0.1254 % / 0.5562 %
||T1||/||T2|| : 12.0706
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 | | 0.869233 |
| 1 1 | 2 5 | 222 | | 0.451562 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.023368 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | -0.017124 |
| 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | 0.025046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.199317
Printed all double excitations greater than 0.016513
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1151 %
Double Excitation Contribution (+/-): 0.1288 % / 0.7560 %
||T1||/||T2|| : 10.5836
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 | | -0.453503 |
| 1 1 | 2 5 | 222 | | 0.855702 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.046500 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.028795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.199113
Printed all double excitations greater than 0.018813
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8562 %
Double Excitation Contribution (+/-): 0.3461 % / 0.7977 %
||T1||/||T2|| : 9.2966
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 166 | | -0.920311 |
| 1 1 | 3 5 | 223 | | -0.260103 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 222 166 | (+) 24697 | 0.024142 |
| 1 1 1 1 | 2 1 5 4 | 222 166 | (-) 24697 | 0.023604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
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.
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 0.3953820253 10.7588921999
2 0.5834653403 15.8768995483
3 0.6078759481 16.5411459764
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -109.748005849386587
@@ 2 2 -109.559922534370642
@@ 2 3 -109.535511926552303
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6615 %
Double Excitation Contribution : 4.3385 %
||T1||/||T2|| : 4.6957
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 | | 0.970486 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.081824 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.104725 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.051365 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.076199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.195613
Printed all double excitations greater than 0.041658
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6448 %
Double Excitation Contribution : 3.3552 %
||T1||/||T2|| : 5.3670
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 126 | | 0.959762 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.046060 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.066300 |
| 2 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.040503 |
| 2 1 1 1 | 27 23 3 4 | 89 188 | 42351 | 0.048728 |
| 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.046685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.196616
Printed all double excitations greater than 0.036634
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6551 %
Double Excitation Contribution : 4.3449 %
||T1||/||T2|| : 4.6921
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 | | 0.950113 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 31 30 3 3 | 93 140 | 31507 | 0.059681 |
| 2 1 1 1 | 25 30 5 3 | 149 140 | 31563 | -0.056577 |
| 2 1 1 1 | 29 30 5 3 | 153 140 | 31567 | 0.048222 |
| 2 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.046468 |
| 1 1 2 1 | 50 30 1 3 | 205 140 | 31619 | -0.049067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.195607
Printed all double excitations greater than 0.041689
*******************************************************************************
--------------------------
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 0.3688300146 10.0363752350
2 0.5248673939 14.2823683138
3 0.6025556337 16.3963728562
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -109.774557860090866
@@ 2 2 -109.618520480810275
@@ 2 3 -109.540832240987172
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2076 %
Double Excitation Contribution (+/-): 0.1019 % / 0.6905 %
||T1||/||T2|| : 11.1893
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 | | 0.949000 |
| 2 1 | 3 5 | 127 | | 0.233052 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.026139 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.038927 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.018389 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | (-) 42014 | -0.029480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.199206
Printed all double excitations greater than 0.017803
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1395 %
Double Excitation Contribution (+/-): 0.1322 % / 0.7283 %
||T1||/||T2|| : 10.7339
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 | | 0.244367 |
| 2 1 | 2 5 | 126 | | 0.892393 |
| 2 1 | 3 5 | 127 | | -0.312796 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.030293 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.030454 |
| 2 1 1 1 | 26 23 3 4 | 88 188 | (-) 42350 | 0.018998 |
| 2 1 1 1 | 27 23 3 4 | 89 188 | (-) 42351 | -0.019950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.199138
Printed all double excitations greater than 0.018552
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5172 %
Double Excitation Contribution (+/-): 0.3883 % / 1.0945 %
||T1||/||T2|| : 8.1511
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 | | 0.962854 |
| 2 1 | 3 4 | 96 | | 0.212318 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | -0.028074 |
| 2 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | 0.028802 |
| 2 1 1 1 | 29 30 5 3 | 153 140 | (-) 31567 | -0.024582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.198512
Printed all double excitations greater than 0.024354
*******************************************************************************
--------------------------
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 0.3953820253 10.7588921999
2 0.5834653403 15.8768995482
3 0.6078759481 16.5411459764
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -109.748005849386516
@@ 3 2 -109.559922534371310
@@ 3 3 -109.535511926552260
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6615 %
Double Excitation Contribution : 4.3385 %
||T1||/||T2|| : 4.6957
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 | | 0.970486 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.081824 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.104725 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.051365 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.076199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.195613
Printed all double excitations greater than 0.041658
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6448 %
Double Excitation Contribution : 3.3552 %
||T1||/||T2|| : 5.3670
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 126 | | 0.959762 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.046060 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.066300 |
| 3 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.040503 |
| 3 1 1 1 | 27 23 3 4 | 89 188 | 42351 | 0.048728 |
| 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.046685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.196616
Printed all double excitations greater than 0.036634
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6551 %
Double Excitation Contribution : 4.3449 %
||T1||/||T2|| : 4.6921
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 | | 0.950113 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 31 30 3 3 | 93 140 | 31507 | 0.059681 |
| 3 1 1 1 | 25 30 5 3 | 149 140 | 31563 | -0.056577 |
| 3 1 1 1 | 29 30 5 3 | 153 140 | 31567 | 0.048222 |
| 3 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.049067 |
| 1 1 3 1 | 34 30 1 3 | 205 140 | 31619 | -0.046468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.195607
Printed all double excitations greater than 0.041689
*******************************************************************************
--------------------------
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 0.3688300146 10.0363752350
2 0.5248673939 14.2823683138
3 0.6025556337 16.3963728562
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -109.774557860090852
@@ 3 2 -109.618520480810488
@@ 3 3 -109.540832240987143
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2076 %
Double Excitation Contribution (+/-): 0.1019 % / 0.6905 %
||T1||/||T2|| : 11.1893
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 | | 0.949000 |
| 3 1 | 3 5 | 127 | | 0.233052 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.026139 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.038927 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.018389 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | (-) 42014 | -0.029480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.199206
Printed all double excitations greater than 0.017803
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1395 %
Double Excitation Contribution (+/-): 0.1322 % / 0.7283 %
||T1||/||T2|| : 10.7339
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 | | 0.244367 |
| 3 1 | 2 5 | 126 | | 0.892393 |
| 3 1 | 3 5 | 127 | | -0.312796 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.030293 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.030454 |
| 3 1 1 1 | 26 23 3 4 | 88 188 | (-) 42350 | 0.018998 |
| 3 1 1 1 | 27 23 3 4 | 89 188 | (-) 42351 | -0.019950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.199138
Printed all double excitations greater than 0.018552
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5172 %
Double Excitation Contribution (+/-): 0.3883 % / 1.0945 %
||T1||/||T2|| : 8.1511
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 | | 0.962854 |
| 3 1 | 3 4 | 96 | | 0.212318 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | -0.028074 |
| 3 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | 0.028802 |
| 3 1 1 1 | 29 30 5 3 | 153 140 | (-) 31567 | -0.024582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.198512
Printed all double excitations greater than 0.024354
*******************************************************************************
--------------------------
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 0.6950898875 18.9143579883
2 0.9071163102 24.6838904387
3 0.9387710187 25.5452588753
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -109.448297987211603
@@ 4 2 -109.236271564522340
@@ 4 3 -109.204616855965384
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.9144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1863 %
Double Excitation Contribution : 4.8137 %
||T1||/||T2|| : 4.4468
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.972892 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.057806 |
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | 0.046349 |
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | 0.046349 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.071199 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | -0.079005 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | 72869 | -0.057094 |
| 4 1 1 1 | 4 44 5 3 | 68 154 | 72870 | 0.061350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.195127
Printed all double excitations greater than 0.043880
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.6839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5821 %
Double Excitation Contribution : 5.4179 %
||T1||/||T2|| : 4.1782
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 49 | | 0.961077 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 6 1 3 | 12 116 | 67418 | 0.057196 |
| 4 1 1 1 | 13 7 1 3 | 13 117 | 67561 | -0.048915 |
| 2 1 3 1 | 13 6 1 3 | 124 116 | 67530 | -0.048915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.194507
Printed all double excitations greater than 0.046553
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.5453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7801 %
Double Excitation Contribution : 8.2199 %
||T1||/||T2|| : 3.3415
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 | | 0.656516 |
| 3 2 | 1 1 | 81 | | 0.656516 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.116555 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.076377 |
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | 0.082398 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.076377 |
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | 0.082398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9491
Printed all single excitations greater than 0.191604
Printed all double excitations greater than 0.057341
*******************************************************************************
--------------------------
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 0.6797380245 18.4966125455
2 0.9057889121 24.6477701012
3 0.9349018126 25.4399724219
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -109.463649850223419
@@ 4 2 -109.237598962541185
@@ 4 3 -109.208486062053325
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.4966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1208 %
Double Excitation Contribution (+/-): 0.1077 % / 0.7715 %
||T1||/||T2|| : 10.6178
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.989918 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.029521 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.038239 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.021010 |
| 4 1 1 1 | 4 44 5 3 | 68 154 | (-) 72870 | -0.027306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.199119
Printed all double excitations greater than 0.018753
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.6478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3266 %
Double Excitation Contribution (+/-): 0.3582 % / 1.3153 %
||T1||/||T2|| : 7.6653
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 49 | | 0.979383 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 6 1 3 | 12 116 | (-) 67418 | -0.027429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.198320
Printed all double excitations greater than 0.025872
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.4400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2645 %
Double Excitation Contribution (+/-): 0.3909 % / 1.3446 %
||T1||/||T2|| : 7.5247
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 | | 0.674279 |
| 3 2 | 1 1 | 81 | | 0.674279 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.029921 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.029921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.198257
Printed all double excitations greater than 0.026348
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 : -110.1433878746762645
Iter. 1: Coupled cluster CC3 energy : -110.1525518515980764
Iter. 2: Coupled cluster CC3 energy : -110.1526476811104374
Iter. 3: Coupled cluster CC3 energy : -110.1527929910678552
Iter. 4: Coupled cluster CC3 energy : -110.1528122779035783
Iter. 5: Coupled cluster CC3 energy : -110.1528062745752408
Iter. 6: Coupled cluster CC3 energy : -110.1528065345962091
Iter. 7: Coupled cluster CC3 energy : -110.1528068127990707
Iter. 8: Coupled cluster CC3 energy : -110.1528067652925955
Iter. 9: Coupled cluster CC3 energy : -110.1528067673583564
CC3 energy converged to within 0.10D-07 is -110.152806767358
Final 2-norm of the CC vector function: 2.25071714D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -109.7103149627
Total RSTAR energy: -110.1433878747
Total CC3 energy: -110.1528067674
+--------------------------------------------+
! 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= 0.595790
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4051986674 11.0260166198
2 0.4590762393 12.4920999305
3 0.5920670914 16.1109651035
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -109.747608099966556
@@ 1 2 -109.693730528014484
@@ 1 3 -109.560739675910114
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0260 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4412 %
Double Excitation Contribution : 4.5588 %
||T1||/||T2|| : 4.5756
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 | | 0.969801 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 221 166 | 24476 | 0.046076 |
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.075002 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.094328 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.054235 |
| 1 1 1 1 | 6 1 5 5 | 226 221 | 25646 | 0.061437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.195388
Printed all double excitations greater than 0.042703
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7896 %
Double Excitation Contribution : 4.2104 %
||T1||/||T2|| : 4.7698
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 | | 0.962648 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.068196 |
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.111698 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | 0.078570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.195744
Printed all double excitations greater than 0.041038
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4368 %
Double Excitation Contribution : 5.5632 %
||T1||/||T2|| : 4.1201
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 166 | | -0.934967 |
| 1 1 | 3 5 | 223 | | -0.198161 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 166 166 | 13861 | -0.076716 |
| 1 1 1 1 | 3 1 4 4 | 168 166 | 14194 | -0.051817 |
| 1 1 1 1 | 7 1 4 4 | 172 166 | 14872 | 0.048543 |
| 1 1 1 1 | 2 1 5 4 | 222 166 | 24697 | 0.072643 |
| 1 1 1 1 | 6 1 5 4 | 226 166 | 25591 | -0.048586 |
| 2 1 2 1 | 3 1 1 4 | 278 166 | 38669 | 0.049697 |
| 3 1 3 1 | 3 1 1 4 | 309 166 | 47752 | 0.049697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.194357
Printed all double excitations greater than 0.047173
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= 0.592067
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.405197 11.025982
2 0.459074 12.492044
3 0.592061 16.110793
Converged root to diff. 0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -109.560746016450224
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0260 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4412 %
Double Excitation Contribution : 4.5588 %
||T1||/||T2|| : 4.5756
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 | | 0.969801 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 221 166 | 24476 | 0.046075 |
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.075002 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.094327 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.054235 |
| 1 1 1 1 | 6 1 5 5 | 226 221 | 25646 | 0.061437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.195388
Printed all double excitations greater than 0.042703
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7896 %
Double Excitation Contribution : 4.2104 %
||T1||/||T2|| : 4.7698
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 | | 0.962648 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.068197 |
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.111698 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | 0.078570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.195744
Printed all double excitations greater than 0.041038
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4368 %
Double Excitation Contribution : 5.5632 %
||T1||/||T2|| : 4.1201
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 166 | | -0.934968 |
| 1 1 | 3 5 | 223 | | -0.198162 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 166 166 | 13861 | -0.076716 |
| 1 1 1 1 | 3 1 4 4 | 168 166 | 14194 | -0.051817 |
| 1 1 1 1 | 7 1 4 4 | 172 166 | 14872 | 0.048543 |
| 1 1 1 1 | 2 1 5 4 | 222 166 | 24697 | 0.072642 |
| 1 1 1 1 | 6 1 5 4 | 226 166 | 25591 | -0.048586 |
| 2 1 2 1 | 3 1 1 4 | 278 166 | 38669 | 0.049697 |
| 3 1 3 1 | 3 1 1 4 | 309 166 | 47752 | 0.049697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.194357
Printed all double excitations greater than 0.047173
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= 0.459074
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.405230 11.026875
2 0.459081 12.492221
Converged root to diff. -0.000007 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -109.693726073376510
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4821 %
Double Excitation Contribution : 4.5179 %
||T1||/||T2|| : 4.5972
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 | | 0.970011 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 221 166 | 24476 | 0.045511 |
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.074453 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.093835 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.054003 |
| 1 1 1 1 | 6 1 5 5 | 226 221 | 25646 | 0.061331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.195430
Printed all double excitations greater than 0.042511
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8166 %
Double Excitation Contribution : 4.1834 %
||T1||/||T2|| : 4.7858
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 | | 0.962793 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.067945 |
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.111232 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | 0.078439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.195772
Printed all double excitations greater than 0.040907
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.405230
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.405244 11.027241
Converged root to diff. -0.000013 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -109.747563090574246
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4970 %
Double Excitation Contribution : 4.5030 %
||T1||/||T2|| : 4.6051
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 | | 0.970086 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 221 166 | 24476 | 0.045309 |
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.074253 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.093655 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.053925 |
| 1 1 1 1 | 6 1 5 5 | 226 221 | 25646 | 0.061294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.195445
Printed all double excitations greater than 0.042441
--------------------------
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= 0.561044
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3777804712 10.2799295489
2 0.4285151068 11.6604892102
3 0.5594202640 15.2225997375
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -109.775026296156099
@@ 1 2 -109.724291660586019
@@ 1 3 -109.593386503396090
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1748 %
Double Excitation Contribution (+/-): 0.1572 % / 0.6680 %
||T1||/||T2|| : 10.9626
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 | | 0.872646 |
| 1 1 | 2 5 | 222 | | 0.443448 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.027152 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | -0.018442 |
| 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | 0.026876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.199173
Printed all double excitations greater than 0.018168
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9221 %
Double Excitation Contribution (+/-): 0.1622 % / 0.9158 %
||T1||/||T2|| : 9.5797
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 | | -0.437027 |
| 1 1 | 2 5 | 222 | | 0.863444 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.052834 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.030324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.198919
Printed all double excitations greater than 0.020765
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2226 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4571 %
Double Excitation Contribution (+/-): 0.4930 % / 1.0499 %
||T1||/||T2|| : 7.9883
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 166 | | -0.923909 |
| 1 1 | 3 5 | 223 | | -0.243233 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 222 166 | (+) 24697 | 0.032678 |
| 1 1 1 1 | 2 1 5 4 | 222 166 | (-) 24697 | 0.031822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.198451
Printed all double excitations greater than 0.024843
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= 0.559420
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.377779 10.279890
2 0.428513 11.660436
3 0.559416 15.222474
Converged root to diff. 0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -109.593391123607930
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1748 %
Double Excitation Contribution (+/-): 0.1573 % / 0.6680 %
||T1||/||T2|| : 10.9625
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 | | 0.872649 |
| 1 1 | 2 5 | 222 | | 0.443442 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.027152 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | -0.018442 |
| 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | 0.026876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.199173
Printed all double excitations greater than 0.018169
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9221 %
Double Excitation Contribution (+/-): 0.1622 % / 0.9158 %
||T1||/||T2|| : 9.5797
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 | | -0.437023 |
| 1 1 | 2 5 | 222 | | 0.863446 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.052834 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.030324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.198919
Printed all double excitations greater than 0.020765
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4571 %
Double Excitation Contribution (+/-): 0.4930 % / 1.0499 %
||T1||/||T2|| : 7.9883
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 166 | | -0.923909 |
| 1 1 | 3 5 | 223 | | -0.243233 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 222 166 | (+) 24697 | 0.032678 |
| 1 1 1 1 | 2 1 5 4 | 222 166 | (-) 24697 | 0.031822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.198451
Printed all double excitations greater than 0.024843
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= 0.428513
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.377766 10.279534
2 0.428491 11.659832
Converged root to diff. 0.000022 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -109.724315823883344
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1805 %
Double Excitation Contribution (+/-): 0.1560 % / 0.6636 %
||T1||/||T2|| : 11.0011
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 | | 0.872533 |
| 1 1 | 2 5 | 222 | | 0.443748 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.026963 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | -0.018391 |
| 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | 0.026806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.199179
Printed all double excitations greater than 0.018105
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9305 %
Double Excitation Contribution (+/-): 0.1607 % / 0.9088 %
||T1||/||T2|| : 9.6177
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 | | -0.437678 |
| 1 1 | 2 5 | 222 | | 0.863172 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.052521 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.030270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.198928
Printed all double excitations greater than 0.020683
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.377766
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.377761 10.279411
Converged root to diff. 0.000005 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -109.775045369209693
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1823 %
Double Excitation Contribution (+/-): 0.1555 % / 0.6622 %
||T1||/||T2|| : 11.0131
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 | | 0.872556 |
| 1 1 | 2 5 | 222 | | 0.443729 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.026913 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | -0.018375 |
| 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | 0.026786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.199181
Printed all double excitations greater than 0.018086
*******************************************************************************
--------------------------
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= 0.607876
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3942237569 10.7273741130
2 0.5822356359 15.8434375888
3 0.6043345288 16.4447790544
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -109.758583010484628
@@ 2 2 -109.570571131474338
@@ 2 3 -109.548472238563676
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8005 %
Double Excitation Contribution : 5.1995 %
||T1||/||T2|| : 4.2700
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 | | 0.965936 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.093120 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.115499 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.055219 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.079784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.194731
Printed all double excitations greater than 0.045605
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9622 %
Double Excitation Contribution : 4.0378 %
||T1||/||T2|| : 4.8750
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 126 | | 0.955974 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.053104 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.074917 |
| 2 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.043991 |
| 2 1 1 1 | 27 23 3 4 | 89 188 | 42351 | 0.051744 |
| 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.052738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.195921
Printed all double excitations greater than 0.040189
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1027 %
Double Excitation Contribution : 5.8973 %
||T1||/||T2|| : 3.9946
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 | | 0.942454 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 31 30 3 3 | 93 140 | 31507 | 0.076674 |
| 2 1 1 1 | 25 30 5 3 | 149 140 | 31563 | -0.075899 |
| 2 1 1 1 | 29 30 5 3 | 153 140 | 31567 | 0.057694 |
| 2 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.054703 |
| 1 1 2 1 | 50 30 1 3 | 205 140 | 31619 | -0.057435 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.194013
Printed all double excitations greater than 0.048569
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= 0.604335
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.394223 10.727356
2 0.582236 15.843445
3 0.604337 16.444834
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -109.548470225256722
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8005 %
Double Excitation Contribution : 5.1995 %
||T1||/||T2|| : 4.2700
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 | | 0.965937 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.093119 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.115499 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.055218 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.079784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.194731
Printed all double excitations greater than 0.045605
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9622 %
Double Excitation Contribution : 4.0378 %
||T1||/||T2|| : 4.8750
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 126 | | 0.955971 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.053103 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.074916 |
| 2 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.043991 |
| 2 1 1 1 | 27 23 3 4 | 89 188 | 42351 | 0.051744 |
| 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.052738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.195921
Printed all double excitations greater than 0.040189
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1046 %
Double Excitation Contribution : 5.8954 %
||T1||/||T2|| : 3.9953
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 | | 0.942463 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 31 30 3 3 | 93 140 | 31507 | 0.076650 |
| 2 1 1 1 | 25 30 5 3 | 149 140 | 31563 | -0.075880 |
| 2 1 1 1 | 29 30 5 3 | 153 140 | 31567 | 0.057686 |
| 2 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.054693 |
| 1 1 2 1 | 50 30 1 3 | 205 140 | 31619 | -0.057425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.194015
Printed all double excitations greater than 0.048561
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= 0.582236
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.394226 10.727442
2 0.582245 15.843703
Converged root to diff. -0.000009 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -109.570561368636760
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8077 %
Double Excitation Contribution : 5.1923 %
||T1||/||T2|| : 4.2731
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 | | 0.965976 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.093019 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.115402 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.055195 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.079761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.194739
Printed all double excitations greater than 0.045573
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9669 %
Double Excitation Contribution : 4.0331 %
||T1||/||T2|| : 4.8780
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 126 | | 0.955995 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.053051 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.074859 |
| 2 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.043970 |
| 2 1 1 1 | 27 23 3 4 | 89 188 | 42351 | 0.051728 |
| 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.052697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.195925
Printed all double excitations greater than 0.040165
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.394226
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.394237 10.727724
Converged root to diff. -0.000010 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -109.758570154066220
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8609 %
Double Excitation Contribution : 5.1391 %
||T1||/||T2|| : 4.2963
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 | | 0.966261 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.092277 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.114698 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.054988 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.079599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.194793
Printed all double excitations greater than 0.045339
*******************************************************************************
--------------------------
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= 0.602556
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3687892433 10.0352657906
2 0.5242245910 14.2648767590
3 0.5993182357 16.3082787765
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -109.784017524107966
@@ 2 2 -109.628582176323135
@@ 2 3 -109.553488531628432
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0481 %
Double Excitation Contribution (+/-): 0.1269 % / 0.8250 %
||T1||/||T2|| : 10.2005
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 | | 0.948552 |
| 2 1 | 3 5 | 127 | | 0.232825 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.029697 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.043142 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.019802 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | (-) 42014 | -0.031025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.199046
Printed all double excitations greater than 0.019513
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9531 %
Double Excitation Contribution (+/-): 0.1585 % / 0.8883 %
||T1||/||T2|| : 9.7224
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 | | 0.241898 |
| 2 1 | 2 5 | 126 | | 0.892490 |
| 2 1 | 3 5 | 127 | | -0.311890 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.035294 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.034264 |
| 2 1 1 1 | 26 23 3 4 | 88 188 | (-) 42350 | 0.020891 |
| 2 1 1 1 | 27 23 3 4 | 89 188 | (-) 42351 | -0.021223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.198950
Printed all double excitations greater than 0.020463
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9569 %
Double Excitation Contribution (+/-): 0.5473 % / 1.4958 %
||T1||/||T2|| : 6.9242
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 | | 0.960193 |
| 2 1 | 3 4 | 96 | | 0.211115 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | -0.036254 |
| 2 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | 0.038707 |
| 2 1 1 1 | 29 30 5 3 | 153 140 | (-) 31567 | -0.029483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.197946
Printed all double excitations greater than 0.028587
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= 0.599318
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.368786 10.035178
2 0.524223 14.264824
3 0.599307 16.307979
Converged root to diff. 0.000011 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -109.553499563989007
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0481 %
Double Excitation Contribution (+/-): 0.1269 % / 0.8250 %
||T1||/||T2|| : 10.2005
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 | | 0.948553 |
| 2 1 | 3 5 | 127 | | 0.232824 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.029697 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.043142 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.019803 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | (-) 42014 | -0.031025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.199046
Printed all double excitations greater than 0.019513
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9532 %
Double Excitation Contribution (+/-): 0.1585 % / 0.8883 %
||T1||/||T2|| : 9.7224
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 | | 0.241888 |
| 2 1 | 2 5 | 126 | | 0.892491 |
| 2 1 | 3 5 | 127 | | -0.311892 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.035294 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.034264 |
| 2 1 1 1 | 26 23 3 4 | 88 188 | (-) 42350 | 0.020891 |
| 2 1 1 1 | 27 23 3 4 | 89 188 | (-) 42351 | -0.021223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.198950
Printed all double excitations greater than 0.020463
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3080 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9569 %
Double Excitation Contribution (+/-): 0.5473 % / 1.4958 %
||T1||/||T2|| : 6.9242
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 | | 0.960193 |
| 2 1 | 3 4 | 96 | | 0.211114 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | -0.036254 |
| 2 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | 0.038707 |
| 2 1 1 1 | 29 30 5 3 | 153 140 | (-) 31567 | -0.029483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.197946
Printed all double excitations greater than 0.028587
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= 0.524223
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.368774 10.034861
2 0.524244 14.265414
Converged root to diff. -0.000022 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -109.628562437415866
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0519 %
Double Excitation Contribution (+/-): 0.1262 % / 0.8219 %
||T1||/||T2|| : 10.2210
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 | | 0.948579 |
| 2 1 | 3 5 | 127 | | 0.232777 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.029609 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.043036 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.019777 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | (-) 42014 | -0.030999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.199050
Printed all double excitations greater than 0.019474
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9569 %
Double Excitation Contribution (+/-): 0.1579 % / 0.8852 %
||T1||/||T2|| : 9.7400
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 | | 0.241849 |
| 2 1 | 2 5 | 126 | | 0.892534 |
| 2 1 | 3 5 | 127 | | -0.311886 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.035200 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.034192 |
| 2 1 1 1 | 26 23 3 4 | 88 188 | (-) 42350 | 0.020863 |
| 2 1 1 1 | 27 23 3 4 | 89 188 | (-) 42351 | -0.021207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.198954
Printed all double excitations greater than 0.020426
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.368774
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.368752 10.034258
Converged root to diff. 0.000022 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -109.784054553269087
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0598 %
Double Excitation Contribution (+/-): 0.1250 % / 0.8152 %
||T1||/||T2|| : 10.2647
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 | | 0.948648 |
| 2 1 | 3 5 | 127 | | 0.232679 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.029407 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.042799 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.019713 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | (-) 42014 | -0.030936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.199058
Printed all double excitations greater than 0.019392
*******************************************************************************
--------------------------
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= 0.607876
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3942237569 10.7273741130
2 0.5822356359 15.8434375888
3 0.6043345288 16.4447790544
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -109.758583010484642
@@ 3 2 -109.570571131473315
@@ 3 3 -109.548472238563647
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8005 %
Double Excitation Contribution : 5.1995 %
||T1||/||T2|| : 4.2700
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 | | 0.965936 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.093120 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.115499 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.055219 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.079784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.194731
Printed all double excitations greater than 0.045605
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9622 %
Double Excitation Contribution : 4.0378 %
||T1||/||T2|| : 4.8750
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 126 | | 0.955974 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.053104 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.074917 |
| 3 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.043991 |
| 3 1 1 1 | 27 23 3 4 | 89 188 | 42351 | 0.051744 |
| 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.052738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.195921
Printed all double excitations greater than 0.040189
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1027 %
Double Excitation Contribution : 5.8973 %
||T1||/||T2|| : 3.9946
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 | | 0.942454 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 31 30 3 3 | 93 140 | 31507 | 0.076674 |
| 3 1 1 1 | 25 30 5 3 | 149 140 | 31563 | -0.075899 |
| 3 1 1 1 | 29 30 5 3 | 153 140 | 31567 | 0.057694 |
| 3 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.057435 |
| 1 1 3 1 | 34 30 1 3 | 205 140 | 31619 | -0.054703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.194013
Printed all double excitations greater than 0.048569
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= 0.604335
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.394223 10.727356
2 0.582236 15.843445
3 0.604337 16.444834
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -109.548470225256693
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8005 %
Double Excitation Contribution : 5.1995 %
||T1||/||T2|| : 4.2700
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 | | 0.965937 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.093119 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.115499 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.055218 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.079784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.194731
Printed all double excitations greater than 0.045605
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9622 %
Double Excitation Contribution : 4.0378 %
||T1||/||T2|| : 4.8750
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 126 | | 0.955971 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.053103 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.074916 |
| 3 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.043991 |
| 3 1 1 1 | 27 23 3 4 | 89 188 | 42351 | 0.051744 |
| 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.052738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.195921
Printed all double excitations greater than 0.040189
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1046 %
Double Excitation Contribution : 5.8954 %
||T1||/||T2|| : 3.9953
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 | | 0.942463 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 31 30 3 3 | 93 140 | 31507 | 0.076650 |
| 3 1 1 1 | 25 30 5 3 | 149 140 | 31563 | -0.075880 |
| 3 1 1 1 | 29 30 5 3 | 153 140 | 31567 | 0.057686 |
| 3 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.057425 |
| 1 1 3 1 | 34 30 1 3 | 205 140 | 31619 | -0.054693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.194015
Printed all double excitations greater than 0.048561
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= 0.582236
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.394226 10.727442
2 0.582245 15.843703
Converged root to diff. -0.000009 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -109.570561368635765
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8077 %
Double Excitation Contribution : 5.1923 %
||T1||/||T2|| : 4.2731
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 | | 0.965976 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.093019 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.115402 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.055195 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.079761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.194739
Printed all double excitations greater than 0.045573
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9669 %
Double Excitation Contribution : 4.0331 %
||T1||/||T2|| : 4.8780
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 126 | | 0.955995 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.053051 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.074859 |
| 3 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.043970 |
| 3 1 1 1 | 27 23 3 4 | 89 188 | 42351 | 0.051728 |
| 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.052697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.195925
Printed all double excitations greater than 0.040165
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.394226
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.394237 10.727724
Converged root to diff. -0.000010 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -109.758570154066234
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8609 %
Double Excitation Contribution : 5.1391 %
||T1||/||T2|| : 4.2963
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 | | 0.966261 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.092277 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.114698 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.054988 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.079599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.194793
Printed all double excitations greater than 0.045339
*******************************************************************************
--------------------------
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= 0.602556
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3687892433 10.0352657906
2 0.5242245910 14.2648767590
3 0.5993182357 16.3082787765
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -109.784017524107966
@@ 3 2 -109.628582176322453
@@ 3 3 -109.553488531628417
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0481 %
Double Excitation Contribution (+/-): 0.1269 % / 0.8250 %
||T1||/||T2|| : 10.2005
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 | | 0.948552 |
| 3 1 | 3 5 | 127 | | 0.232825 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.029697 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.043142 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.019802 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | (-) 42014 | -0.031025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.199046
Printed all double excitations greater than 0.019513
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9531 %
Double Excitation Contribution (+/-): 0.1585 % / 0.8883 %
||T1||/||T2|| : 9.7224
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 | | 0.241898 |
| 3 1 | 2 5 | 126 | | 0.892490 |
| 3 1 | 3 5 | 127 | | -0.311890 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.035294 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.034264 |
| 3 1 1 1 | 26 23 3 4 | 88 188 | (-) 42350 | 0.020891 |
| 3 1 1 1 | 27 23 3 4 | 89 188 | (-) 42351 | -0.021223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.198950
Printed all double excitations greater than 0.020463
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9569 %
Double Excitation Contribution (+/-): 0.5473 % / 1.4958 %
||T1||/||T2|| : 6.9242
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 | | 0.960193 |
| 3 1 | 3 4 | 96 | | 0.211115 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | -0.036254 |
| 3 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | 0.038707 |
| 3 1 1 1 | 29 30 5 3 | 153 140 | (-) 31567 | -0.029483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.197946
Printed all double excitations greater than 0.028587
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= 0.599318
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.368786 10.035178
2 0.524223 14.264824
3 0.599307 16.307979
Converged root to diff. 0.000011 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -109.553499563988979
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0481 %
Double Excitation Contribution (+/-): 0.1269 % / 0.8250 %
||T1||/||T2|| : 10.2005
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 | | 0.948553 |
| 3 1 | 3 5 | 127 | | 0.232824 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.029697 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.043142 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.019803 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | (-) 42014 | -0.031025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.199046
Printed all double excitations greater than 0.019513
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9532 %
Double Excitation Contribution (+/-): 0.1585 % / 0.8883 %
||T1||/||T2|| : 9.7224
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 | | 0.241888 |
| 3 1 | 2 5 | 126 | | 0.892491 |
| 3 1 | 3 5 | 127 | | -0.311892 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.035294 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.034264 |
| 3 1 1 1 | 26 23 3 4 | 88 188 | (-) 42350 | 0.020891 |
| 3 1 1 1 | 27 23 3 4 | 89 188 | (-) 42351 | -0.021223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.198950
Printed all double excitations greater than 0.020463
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3080 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9569 %
Double Excitation Contribution (+/-): 0.5473 % / 1.4958 %
||T1||/||T2|| : 6.9242
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 | | 0.960193 |
| 3 1 | 3 4 | 96 | | 0.211114 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | -0.036254 |
| 3 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | 0.038707 |
| 3 1 1 1 | 29 30 5 3 | 153 140 | (-) 31567 | -0.029483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.197946
Printed all double excitations greater than 0.028587
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= 0.524223
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.368774 10.034861
2 0.524244 14.265414
Converged root to diff. -0.000022 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -109.628562437415184
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0519 %
Double Excitation Contribution (+/-): 0.1262 % / 0.8219 %
||T1||/||T2|| : 10.2210
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 | | 0.948579 |
| 3 1 | 3 5 | 127 | | 0.232777 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.029609 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.043036 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.019777 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | (-) 42014 | -0.030999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.199050
Printed all double excitations greater than 0.019474
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9569 %
Double Excitation Contribution (+/-): 0.1579 % / 0.8852 %
||T1||/||T2|| : 9.7400
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 | | 0.241849 |
| 3 1 | 2 5 | 126 | | 0.892534 |
| 3 1 | 3 5 | 127 | | -0.311886 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.035200 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.034192 |
| 3 1 1 1 | 26 23 3 4 | 88 188 | (-) 42350 | 0.020863 |
| 3 1 1 1 | 27 23 3 4 | 89 188 | (-) 42351 | -0.021207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.198954
Printed all double excitations greater than 0.020426
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.368774
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.368752 10.034258
Converged root to diff. 0.000022 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -109.784054553269087
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0598 %
Double Excitation Contribution (+/-): 0.1250 % / 0.8152 %
||T1||/||T2|| : 10.2647
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 | | 0.948648 |
| 3 1 | 3 5 | 127 | | 0.232679 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.029407 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.042799 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.019713 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | (-) 42014 | -0.030936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.199058
Printed all double excitations greater than 0.019392
*******************************************************************************
--------------------------
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= 0.938771
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6930416617 18.8586229296
2 0.9018340949 24.5401540486
3 0.9284970226 25.2656892189
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -109.459765105674748
@@ 4 2 -109.250972672508126
@@ 4 3 -109.224309744790403
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.8586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8258 %
Double Excitation Contribution : 6.1742 %
||T1||/||T2|| : 3.8983
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.965851 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.078418 |
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | 0.057533 |
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | 0.057533 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.079724 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | -0.085763 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | 72869 | -0.060433 |
| 4 1 1 1 | 4 44 5 3 | 68 154 | 72870 | 0.063030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.193727
Printed all double excitations greater than 0.049696
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.5402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9837 %
Double Excitation Contribution : 10.0163 %
||T1||/||T2|| : 2.9973
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 49 | | 0.932098 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 125 94 | 21143 | 0.079149 |
| 3 2 1 1 | 1 1 4 5 | 94 125 | 28118 | 0.079149 |
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.099127 |
| 4 1 1 1 | 12 6 1 3 | 12 116 | 67418 | 0.071386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9467
Printed all single excitations greater than 0.189719
Printed all double excitations greater than 0.063297
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.2657 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.3645 %
Double Excitation Contribution : 20.6355 %
||T1||/||T2|| : 1.9611
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 | | 0.600036 |
| 3 2 | 1 1 | 81 | | 0.600036 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.270796 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.126964 |
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | 0.144031 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.126964 |
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | 0.144031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9312
Printed all single excitations greater than 0.178174
Printed all double excitations greater than 0.090853
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= 0.928497
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.693047 18.858769
2 0.901851 24.540617
3 0.928542 25.266914
Converged root to diff. -0.000045 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -109.224264716890815
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.8588 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8306 %
Double Excitation Contribution : 6.1694 %
||T1||/||T2|| : 3.8999
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.965875 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.078323 |
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | 0.057496 |
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | 0.057496 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.079705 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | -0.085745 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | 72869 | -0.060425 |
| 4 1 1 1 | 4 44 5 3 | 68 154 | 72870 | 0.063027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.193732
Printed all double excitations greater than 0.049677
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.5406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0170 %
Double Excitation Contribution : 9.9830 %
||T1||/||T2|| : 3.0028
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 49 | | 0.932315 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 125 94 | 21143 | 0.078884 |
| 3 2 1 1 | 1 1 4 5 | 94 125 | 28118 | 0.078884 |
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.098617 |
| 4 1 1 1 | 12 6 1 3 | 12 116 | 67418 | 0.071345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9468
Printed all single excitations greater than 0.189755
Printed all double excitations greater than 0.063192
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.2669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.4537 %
Double Excitation Contribution : 20.5463 %
||T1||/||T2|| : 1.9665
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 | | 0.600489 |
| 3 2 | 1 1 | 81 | | 0.600489 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.269779 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.126746 |
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | 0.143723 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.126746 |
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | 0.143723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9313
Printed all single excitations greater than 0.178274
Printed all double excitations greater than 0.090656
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= 0.901851
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.693058 18.859078
2 0.901892 24.541721
Converged root to diff. -0.000041 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -109.250915087755558
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.8591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8437 %
Double Excitation Contribution : 6.1563 %
||T1||/||T2|| : 3.9043
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.965943 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.078081 |
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | 0.057405 |
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | 0.057405 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.079622 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | -0.085680 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | 72869 | -0.060401 |
| 4 1 1 1 | 4 44 5 3 | 68 154 | 72870 | 0.063021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.193746
Printed all double excitations greater than 0.049624
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.5417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1016 %
Double Excitation Contribution : 9.8984 %
||T1||/||T2|| : 3.0171
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 49 | | 0.932850 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 125 94 | 21143 | 0.078203 |
| 3 2 1 1 | 1 1 4 5 | 94 125 | 28118 | 0.078203 |
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.097303 |
| 4 1 1 1 | 12 6 1 3 | 12 116 | 67418 | 0.071231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9471
Printed all single excitations greater than 0.189844
Printed all double excitations greater than 0.062924
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.693058
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.693150 18.861577
Converged root to diff. -0.000092 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -109.459656528569894
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.8616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9377 %
Double Excitation Contribution : 6.0623 %
||T1||/||T2|| : 3.9364
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.966430 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.076397 |
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | 0.056698 |
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | 0.056698 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.079064 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | -0.085248 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | 72869 | -0.060244 |
| 4 1 1 1 | 4 44 5 3 | 68 154 | 72870 | 0.062978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.193843
Printed all double excitations greater than 0.049243
*******************************************************************************
--------------------------
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= 0.934902
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6793171545 18.4851600924
2 0.9012835778 24.5251737170
3 0.9301001228 25.3093117943
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -109.473489612824508
@@ 4 2 -109.251523189580723
@@ 4 3 -109.222706644593103
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.4852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9298 %
Double Excitation Contribution (+/-): 0.1330 % / 0.9371 %
||T1||/||T2|| : 9.6147
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.988963 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.033844 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.042506 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.022721 |
| 4 1 1 1 | 4 44 5 3 | 68 154 | (-) 72870 | -0.028737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.198927
Printed all double excitations greater than 0.020690
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.5252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2876 %
Double Excitation Contribution (+/-): 0.4994 % / 2.2130 %
||T1||/||T2|| : 5.9890
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 49 | | 0.973900 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 125 94 | (-) 21143 | -0.041043 |
| 3 2 1 1 | 1 1 4 5 | 94 125 | (-) 28118 | 0.041043 |
| 4 1 1 1 | 12 6 1 3 | 12 116 | (-) 67418 | -0.035662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.197269
Printed all double excitations greater than 0.032939
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.3093 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2885 %
Double Excitation Contribution (+/-): 0.5818 % / 2.1297 %
||T1||/||T2|| : 5.9900
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 | | 0.671438 |
| 3 2 | 1 1 | 81 | | 0.671438 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.045808 |
| 3 2 1 1 | 3 1 5 5 | 127 125 | (-) 28151 | -0.035860 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.045808 |
| 3 2 1 1 | 1 3 5 5 | 125 127 | (-) 28601 | 0.035860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.197270
Printed all double excitations greater than 0.032933
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= 0.930100
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.679313 18.485041
2 0.901287 24.525270
3 0.930103 25.309397
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -109.222703500575207
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.4850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9298 %
Double Excitation Contribution (+/-): 0.1330 % / 0.9371 %
||T1||/||T2|| : 9.6148
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.988963 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.033844 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.042505 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.022721 |
| 4 1 1 1 | 4 44 5 3 | 68 154 | (-) 72870 | -0.028737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.198927
Printed all double excitations greater than 0.020690
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.5253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2889 %
Double Excitation Contribution (+/-): 0.4991 % / 2.2120 %
||T1||/||T2|| : 5.9904
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 49 | | 0.973908 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 125 94 | (-) 21143 | -0.041030 |
| 3 2 1 1 | 1 1 4 5 | 94 125 | (-) 28118 | 0.041030 |
| 4 1 1 1 | 12 6 1 3 | 12 116 | (-) 67418 | -0.035647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.197270
Printed all double excitations greater than 0.032931
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.3094 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2898 %
Double Excitation Contribution (+/-): 0.5814 % / 2.1288 %
||T1||/||T2|| : 5.9915
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 | | 0.671447 |
| 3 2 | 1 1 | 81 | | 0.671447 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.045798 |
| 3 2 1 1 | 3 1 5 5 | 127 125 | (-) 28151 | -0.035855 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.045798 |
| 3 2 1 1 | 1 3 5 5 | 125 127 | (-) 28601 | 0.035855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.197271
Printed all double excitations greater than 0.032925
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= 0.901287
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.679315 18.485093
2 0.901322 24.526226
Converged root to diff. -0.000035 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -109.251484523567001
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.4851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9316 %
Double Excitation Contribution (+/-): 0.1328 % / 0.9356 %
||T1||/||T2|| : 9.6230
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.988973 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.033803 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.042462 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.022708 |
| 4 1 1 1 | 4 44 5 3 | 68 154 | (-) 72870 | -0.028725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.198929
Printed all double excitations greater than 0.020672
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.5262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3060 %
Double Excitation Contribution (+/-): 0.4974 % / 2.1966 %
||T1||/||T2|| : 6.0099
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 49 | | 0.973990 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 125 94 | (-) 21143 | -0.040619 |
| 3 2 1 1 | 1 1 4 5 | 94 125 | (-) 28118 | 0.040619 |
| 4 1 1 1 | 12 6 1 3 | 12 116 | (-) 67418 | -0.035560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.197288
Printed all double excitations greater than 0.032827
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.679315
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.679309 18.484945
Converged root to diff. 0.000005 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -109.473497501355638
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.4849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9448 %
Double Excitation Contribution (+/-): 0.1311 % / 0.9241 %
||T1||/||T2|| : 9.6833
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.989037 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.033468 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.042138 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.022601 |
| 4 1 1 1 | 4 44 5 3 | 68 154 | (-) 72870 | -0.028648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.198942
Printed all double excitations greater than 0.020545
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -109.7103149627
Total MP2 energy: -110.1319611345
Total CC2 energy: -110.1332957069
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4070697 | 11.07693 | 89341.477 | 97.14 |
| ^1A1 | 2 | 0.4629425 | 12.59731 | 101604.141 | 97.48 |
| ^1A1 | 3 | 0.5870623 | 15.97478 | 128845.285 | 95.77 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3779091 | 10.28343 | 82941.450 | 99.44 |
| ^3A1 | 2 | 0.4292511 | 11.68052 | 94209.734 | 99.28 |
| ^3A1 | 3 | 0.5565710 | 15.14507 | 122153.206 | 98.80 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3973185 | 10.81159 | 87201.339 | 96.71 |
| ^1B1 | 2 | 0.5848613 | 15.91489 | 128362.218 | 97.46 |
| ^1B1 | 3 | 0.5995823 | 16.31546 | 131593.099 | 95.54 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3703517 | 10.07778 | 81282.805 | 99.41 |
| ^3B1 | 2 | 0.5262013 | 14.31867 | 115487.833 | 99.35 |
| ^3B1 | 3 | 0.5952070 | 16.19641 | 130632.829 | 98.43 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3973185 | 10.81159 | 87201.339 | 96.71 |
| ^1B2 | 2 | 0.5848613 | 15.91489 | 128362.218 | 97.46 |
| ^1B2 | 3 | 0.5995823 | 16.31546 | 131593.099 | 95.54 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3703517 | 10.07778 | 81282.805 | 99.41 |
| ^3B2 | 2 | 0.5262013 | 14.31867 | 115487.833 | 99.35 |
| ^3B2 | 3 | 0.5952070 | 16.19641 | 130632.829 | 98.43 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.7001375 | 19.05171 | 153662.427 | 96.95 |
| ^1A2 | 2 | 0.9050188 | 24.62682 | 198628.672 | 95.69 |
| ^1A2 | 3 | 0.9395272 | 25.56584 | 206202.382 | 95.74 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.6835206 | 18.59954 | 150015.434 | 99.42 |
| ^3A2 | 2 | 0.9038468 | 24.59492 | 198371.437 | 98.52 |
| ^3A2 | 3 | 0.9334539 | 25.40057 | 204869.444 | 98.55 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -109.7262259839
2 ^1A1 -109.6703531715
3 ^1A1 -109.5462333866
1 ^3A1 -109.7553866520
2 ^3A1 -109.7040445715
3 ^3A1 -109.5767247426
1 ^1B1 -109.7359771673
2 ^1B1 -109.5484344023
3 ^1B1 -109.5337134237
1 ^3B1 -109.7629439926
2 ^3B1 -109.6070944158
3 ^3B1 -109.5380887391
1 ^1B2 -109.7359771673
2 ^1B2 -109.5484344023
3 ^1B2 -109.5337134237
1 ^3B2 -109.7629439926
2 ^3B2 -109.6070944158
3 ^3B2 -109.5380887391
1 ^1A2 -109.4331581657
2 ^1A2 -109.2282768785
3 ^1A2 -109.1937685175
1 ^3A2 -109.4497750880
2 ^3A2 -109.2294489268
3 ^3A2 -109.1998418295
Total SCF energy: -109.7103149627
Total RSTAR energy: -110.1332957069
Total CCSD energy: -110.1433878747
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4066743 | 11.06617 | 89254.682 | 96.31 |
| ^1A1 | 2 | 0.4606311 | 12.53441 | 101096.840 | 96.39 |
| ^1A1 | 3 | 0.5957896 | 16.21226 | 130760.709 | 95.86 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3778808 | 10.28266 | 82935.254 | 99.32 |
| ^3A1 | 2 | 0.4287654 | 11.66730 | 94103.131 | 99.12 |
| ^3A1 | 3 | 0.5610442 | 15.26679 | 123134.977 | 98.86 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3953820 | 10.75889 | 86776.323 | 95.66 |
| ^1B1 | 2 | 0.5834653 | 15.87690 | 128055.839 | 96.64 |
| ^1B1 | 3 | 0.6078759 | 16.54115 | 133413.348 | 95.66 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3688300 | 10.03638 | 80948.831 | 99.21 |
| ^3B1 | 2 | 0.5248674 | 14.28237 | 115195.077 | 99.14 |
| ^3B1 | 3 | 0.6025556 | 16.39637 | 132245.674 | 98.52 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3953820 | 10.75889 | 86776.323 | 95.66 |
| ^1B2 | 2 | 0.5834653 | 15.87690 | 128055.839 | 96.64 |
| ^1B2 | 3 | 0.6078759 | 16.54115 | 133413.348 | 95.66 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3688300 | 10.03638 | 80948.831 | 99.21 |
| ^3B2 | 2 | 0.5248674 | 14.28237 | 115195.077 | 99.14 |
| ^3B2 | 3 | 0.6025556 | 16.39637 | 132245.674 | 98.52 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6950899 | 18.91436 | 152554.595 | 95.19 |
| ^1A2 | 2 | 0.9071163 | 24.68389 | 199089.016 | 94.58 |
| ^1A2 | 3 | 0.9387710 | 25.54526 | 206036.421 | 91.78 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.6797380 | 18.49661 | 149185.251 | 99.12 |
| ^3A2 | 2 | 0.9057889 | 24.64777 | 198797.686 | 98.33 |
| ^3A2 | 3 | 0.9349018 | 25.43997 | 205187.229 | 98.26 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -109.7367136163
2 ^1A1 -109.6827567763
3 ^1A1 -109.5475982405
1 ^3A1 -109.7655070484
2 ^3A1 -109.7146224567
3 ^3A1 -109.5823436327
1 ^1B1 -109.7480058494
2 ^1B1 -109.5599225344
3 ^1B1 -109.5355119266
1 ^3B1 -109.7745578601
2 ^3B1 -109.6185204808
3 ^3B1 -109.5408322410
1 ^1B2 -109.7480058494
2 ^1B2 -109.5599225344
3 ^1B2 -109.5355119266
1 ^3B2 -109.7745578601
2 ^3B2 -109.6185204808
3 ^3B2 -109.5408322410
1 ^1A2 -109.4482979872
2 ^1A2 -109.2362715645
3 ^1A2 -109.2046168560
1 ^3A2 -109.4636498502
2 ^3A2 -109.2375989625
3 ^3A2 -109.2084860621
Total SCF energy: -109.7103149627
Total RSTAR energy: -110.1433878747
Total CC3 energy: -110.1528067674
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4052437 | 11.02724 | 88940.706 | 95.50 |
| ^1A1 | 2 | 0.4590807 | 12.49222 | 100756.565 | 95.82 |
| ^1A1 | 3 | 0.5920608 | 16.11079 | 129942.314 | 94.44 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3777614 | 10.27941 | 82909.043 | 99.18 |
| ^3A1 | 2 | 0.4284909 | 11.65983 | 94042.891 | 98.93 |
| ^3A1 | 3 | 0.5594156 | 15.22247 | 122777.541 | 98.46 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3942366 | 10.72772 | 86524.935 | 94.86 |
| ^1B1 | 2 | 0.5822454 | 15.84370 | 127788.093 | 95.97 |
| ^1B1 | 3 | 0.6043365 | 16.44483 | 132636.539 | 94.10 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3687522 | 10.03426 | 80931.756 | 99.06 |
| ^3B1 | 2 | 0.5242443 | 14.26541 | 115058.330 | 98.96 |
| ^3B1 | 3 | 0.5993072 | 16.30798 | 131532.726 | 97.96 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3942366 | 10.72772 | 86524.935 | 94.86 |
| ^1B2 | 2 | 0.5822454 | 15.84370 | 127788.093 | 95.97 |
| ^1B2 | 3 | 0.6043365 | 16.44483 | 132636.539 | 94.10 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3687522 | 10.03426 | 80931.756 | 99.06 |
| ^3B2 | 2 | 0.5242443 | 14.26541 | 115058.330 | 98.96 |
| ^3B2 | 3 | 0.5993072 | 16.30798 | 131532.726 | 97.96 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6931502 | 18.86158 | 152128.892 | 93.94 |
| ^1A2 | 2 | 0.9018917 | 24.54172 | 197942.342 | 90.10 |
| ^1A2 | 3 | 0.9285421 | 25.26691 | 203791.422 | 79.45 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.6793093 | 18.48495 | 149091.149 | 98.94 |
| ^3A2 | 2 | 0.9013222 | 24.52623 | 197817.365 | 97.31 |
| ^3A2 | 3 | 0.9301033 | 25.30940 | 204134.070 | 97.29 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -109.7475630906
2 ^1A1 -109.6937260734
3 ^1A1 -109.5607460165
1 ^3A1 -109.7750453692
2 ^3A1 -109.7243158239
3 ^3A1 -109.5933911236
1 ^1B1 -109.7585701541
2 ^1B1 -109.5705613686
3 ^1B1 -109.5484702253
1 ^3B1 -109.7840545533
2 ^3B1 -109.6285624374
3 ^3B1 -109.5534995640
1 ^1B2 -109.7585701541
2 ^1B2 -109.5705613686
3 ^1B2 -109.5484702253
1 ^3B2 -109.7840545533
2 ^3B2 -109.6285624374
3 ^3B2 -109.5534995640
1 ^1A2 -109.4596565286
2 ^1A2 -109.2509150878
3 ^1A2 -109.2242647169
1 ^3A2 -109.4734975014
2 ^3A2 -109.2514845236
3 ^3A2 -109.2227035006
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 77502.024 19624.311
Date and time (Linux) : Wed Jan 22 19:20:44 2020
Host name : nazare089.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 21 hours 31 minutes 51 seconds
Total wall time used in DALTON: 5 hours 27 minutes 7 seconds
Date and time (Linux) : Wed Jan 22 19:20:44 2020
Host name : nazare089.cluster
Reference in New Issue Copy Permalink