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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 15:33:28 2020
Host name : nazare013.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/CO/QZ-FC
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
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=6.0 Atoms=1
C 0.0000000 0.0000000000 0.000
Charge=8.0 Atoms=1
O 0.00000000 0.0000000000 2.400
*******************************************************************
*********** 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 1.02875826 Isotope 1
6 : 0.00000000 0.00000000 -1.37124174 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
C 12.000000
O 15.994915
Total mass: 27.994915 amu
Natural abundance: 98.663 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVQZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
C 1 6.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
O 1 8.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
----------------------------------------------------------------------
total: 2 14.0000 166 140
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
C : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.3712417416
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.0287582584
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 C z 3
2 O z 6
Symmetry B1 ( 2)
3 C x 1
4 O x 4
Symmetry B2 ( 3)
5 C y 2
6 O y 5
Interatomic separations (in Angstrom):
--------------------------------------
C O
------ ------
C : 0.000000
O : 1.270025 0.000000
Max interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr)
between atoms 2 and 1, "O " and "C ".
Min YX interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: O C 1.270025
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 11.058820 0.000000 1.000000 0.000000
IC 11.058820 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 45699.18 MHz ( 1.524361 cm-1)
@ Nuclear repulsion energy : 20.000000000000 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 0.00261562 0.00664824 0.02217613
Time used in DERHAM is 0.12 seconds
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% )
HERMIT - Megabytes written: 133.668
Time used in TWOINT is 4.26 seconds
Total CPU time used in HERMIT: 4.57 seconds
Total wall time used in HERMIT: 1.16 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
-20.683928 -11.344074 -1.516637 -0.802343 -0.479996
-0.177921
Huckel EWMO eigenvalues for symmetry : 2
-0.691926 -0.331174
Huckel EWMO eigenvalues for symmetry : 3
-0.691926 -0.331174
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 15:33:30 2020
Host name : nazare013.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
-Implicit frozen core calculation
-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 1.16 seconds
WALL time used in FORMSUP is 0.58 seconds
@ 1 -112.514157419 2.21D+00 -1.13D+02 5 1 1 0
Virial theorem: -V/T = 2.005248
@ MULPOP C 0.50; O -0.50;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -112.717247154 6.05D-01 -2.03D-01 5 1 1 0
Virial theorem: -V/T = 2.008167
@ MULPOP C 0.23; O -0.23;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -112.731961336 3.24D-01 -1.47D-02 5 1 1 0
Virial theorem: -V/T = 2.003090
@ MULPOP C 0.40; O -0.40;
3 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 4 -112.736486595 6.10D-02 -4.53D-03 5 1 1 0
Virial theorem: -V/T = 2.006470
@ MULPOP C 0.32; O -0.32;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -112.736884653 1.62D-02 -3.98D-04 5 1 1 0
Virial theorem: -V/T = 2.006022
@ MULPOP C 0.32; O -0.32;
5 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 6 -112.736928427 7.64D-03 -4.38D-05 5 1 1 0
Virial theorem: -V/T = 2.006008
@ MULPOP C 0.32; O -0.32;
-----------------------------------------------------------------------------
@ 7 -112.736934569 1.21D-03 -6.14D-06 5 1 1 0
Virial theorem: -V/T = 2.006031
@ MULPOP C 0.32; O -0.32;
-----------------------------------------------------------------------------
@ 8 -112.736934806 2.16D-04 -2.37D-07 5 1 1 0
Virial theorem: -V/T = 2.006033
@ MULPOP C 0.32; O -0.32;
-----------------------------------------------------------------------------
@ 9 -112.736934812 1.89D-05 -6.07D-09 5 1 1 0
Virial theorem: -V/T = 2.006033
@ MULPOP C 0.32; O -0.32;
-----------------------------------------------------------------------------
@ 10 -112.736934812 2.60D-06 -5.22D-11 5 1 1 0
Virial theorem: -V/T = 2.006033
@ MULPOP C 0.32; O -0.32;
-----------------------------------------------------------------------------
@ 11 -112.736934812 5.26D-07 -7.39D-13 5 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -112.736934811791 5.26D-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 -20.66561364 -11.42068190 -1.42948368 -0.79431653 -0.56494588
0.19442868 0.21369090 0.42871714 0.55785643 0.57180848
0.71763970 0.81595790 0.97150102 1.21631790 1.28559825
1.58521237 1.71249102 1.87536689 2.02046905 2.08963987
2.12071307 2.52332108 2.91093741 3.49977729 3.70186056
2 B1 -0.58436742 0.08170152 0.28533943 0.56903878 0.73451063
0.97885561 1.57682402 1.83836852 1.85635534 2.03545417
2.27976870 2.73054275 3.41842054 3.90018254 4.07736582
4.25143601 4.91873161 5.14433290 6.16815427 6.19983895
6.42560301
3 B2 -0.58436742 0.08170152 0.28533943 0.56903878 0.73451063
0.97885561 1.57682402 1.83836852 1.85635534 2.03545417
2.27976870 2.73054275 3.41842054 3.90018254 4.07736582
4.25143601 4.91873161 5.14433290 6.16815427 6.19983895
6.42560301
4 A2 0.55785643 1.28559825 1.71249102 2.08963987 3.70186056
3.82495931 4.19873948 5.03308703 5.79780999 6.24539938
7.38593978 9.29073619 10.01976061 11.77832542 12.11723393
21.57727921
E(LUMO) : 0.08170152 au (symmetry 3)
- E(HOMO) : -0.56494588 au (symmetry 1)
------------------------------------------
gap : 0.64664740 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 2.488 0.910
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -112.736934811791
@ Nuclear repulsion: 20.000000000000
@ Electronic energy: -132.736934811791
@ Final gradient norm: 0.000000525908
Date and time (Linux) : Wed Jan 22 15:33:31 2020
Host name : nazare013.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 22Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :s 0.0001 1.0024 -0.0093 -0.0050 0.0009 0.0115 -0.0032
2 C :s 0.0003 0.0090 0.3773 0.6772 0.5410 -0.1895 0.2757
3 C :s 0.0005 0.0043 0.0127 0.0218 -0.0366 -1.2541 0.6967
4 C :s -0.0034 -0.0130 -0.1009 -0.0431 0.1272 0.6533 1.0245
5 C :s -0.0001 -0.0058 -0.0823 -0.1331 0.2021 6.3991 -1.3481
6 C :pz 0.0003 0.0171 0.2713 0.1084 -0.7107 0.1769 -0.0554
7 C :pz -0.0006 -0.0089 -0.0040 -0.0015 0.0025 -0.1244 0.1755
8 C :pz -0.0008 -0.0110 -0.1066 -0.0495 0.1375 1.2162 -0.1260
9 C :pz -0.0001 -0.0042 -0.0609 -0.0510 0.1158 1.2030 2.2958
10 C :dxx -0.0001 -0.0008 -0.0027 -0.0005 0.0050 0.0190 -0.0230
11 C :dyy -0.0001 -0.0008 -0.0027 -0.0005 0.0050 0.0190 -0.0230
12 C :dzz 0.0003 -0.0015 0.0073 0.0062 -0.0030 0.0184 -0.0004
13 C :dxx 0.0008 0.0025 0.0001 0.0011 -0.0096 -0.2521 0.2140
14 C :dyy 0.0008 0.0025 0.0001 0.0011 -0.0096 -0.2521 0.2140
15 C :dzz -0.0016 0.0062 0.0047 -0.0033 -0.0216 -0.2347 0.1052
16 C :dxx 0.0001 0.0009 -0.0027 0.0067 -0.0070 -0.8459 0.4744
17 C :dyy 0.0001 0.0009 -0.0027 0.0067 -0.0070 -0.8459 0.4744
18 C :dzz -0.0001 0.0009 0.0031 0.0067 -0.0050 -0.5283 0.9602
21 C :fzzz -0.0000 0.0004 0.0023 0.0014 -0.0015 -0.0015 0.0119
22 C :fxxz -0.0001 0.0005 0.0024 0.0002 -0.0054 -0.0780 0.0734
23 C :fyyz -0.0001 0.0005 0.0024 0.0002 -0.0054 -0.0780 0.0734
24 C :fzzz -0.0002 0.0007 0.0048 0.0010 -0.0042 -0.0305 0.1338
26 C :g500 -0.0001 -0.0004 -0.0005 0.0001 0.0017 0.0083 -0.0178
31 O :s 1.0019 -0.0002 -0.0091 0.0002 0.0006 -0.0255 -0.0236
32 O :s 0.0071 0.0006 0.8282 -0.4430 0.0097 -0.2854 -0.2521
33 O :s 0.0003 -0.0006 0.0078 -0.0034 0.0002 0.3270 0.3473
34 O :s -0.0022 -0.0004 -0.0219 -0.0204 0.0073 0.2078 0.1614
35 O :s -0.0027 0.0013 -0.0612 -0.0814 -0.0243 -4.2521 -4.8514
36 O :pz -0.0096 -0.0005 -0.1746 -0.6291 0.4920 -0.0210 0.1011
37 O :pz 0.0069 -0.0002 0.0083 0.0069 -0.0034 -0.0188 -0.0832
38 O :pz -0.0016 -0.0003 -0.0256 0.0179 -0.0001 0.2381 0.5327
39 O :pz 0.0021 -0.0002 0.0280 0.0396 0.0166 0.8525 1.2031
40 O :dxx -0.0007 -0.0000 0.0014 -0.0022 0.0008 0.0101 0.0102
41 O :dyy -0.0007 -0.0000 0.0014 -0.0022 0.0008 0.0101 0.0102
43 O :dxx 0.0013 -0.0000 -0.0035 -0.0012 0.0012 0.0215 0.0188
44 O :dyy 0.0013 -0.0000 -0.0035 -0.0012 0.0012 0.0215 0.0188
45 O :dzz 0.0016 -0.0002 0.0024 0.0082 -0.0034 0.0337 0.0523
46 O :dxx 0.0003 -0.0003 0.0032 -0.0052 0.0054 0.3265 0.3288
47 O :dyy 0.0003 -0.0003 0.0032 -0.0052 0.0054 0.3265 0.3288
48 O :dzz 0.0011 0.0001 0.0171 0.0111 -0.0116 0.1759 0.1641
52 O :fxxz 0.0005 0.0002 0.0041 0.0006 -0.0011 -0.0001 -0.0328
53 O :fyyz 0.0005 0.0002 0.0041 0.0006 -0.0011 -0.0001 -0.0328
54 O :fzzz 0.0004 -0.0001 0.0014 -0.0016 0.0018 0.0097 -0.0142
Orbital 8 9 10 11 12 13 14
1 C :s 0.0047 -0.0000 -0.0022 -0.0043 -0.0597 -0.0010 -0.0120
2 C :s 0.1148 0.0000 0.2815 -0.0601 -0.9254 0.2053 -0.1098
3 C :s -0.1209 -0.0000 0.6432 0.1800 3.6574 -0.1556 -0.0007
4 C :s 4.0844 0.0000 -0.8048 -2.3056 -2.4283 1.1655 6.9678
5 C :s -0.4525 -0.0000 -2.6784 -4.3269 -6.6643 1.3080 1.1620
6 C :pz 0.1232 0.0000 0.6036 -0.0524 0.1811 1.1328 -0.6476
7 C :pz -1.0935 0.0000 -0.6413 0.7780 -0.1937 0.6279 -5.3535
8 C :pz 7.3197 -0.0000 2.1427 -4.5484 1.2832 -1.7817 26.7473
9 C :pz -0.1997 0.0000 -1.8357 -2.1330 0.3432 1.5531 0.9858
10 C :dxx 0.0091 0.2026 0.0283 -0.0021 -0.0519 -0.0730 -0.0317
11 C :dyy 0.0091 -0.2026 0.0283 -0.0021 -0.0519 -0.0730 -0.0317
12 C :dzz -0.0154 0.0000 -0.0607 -0.0082 -0.0545 0.1442 0.1246
13 C :dxx -0.1009 -1.0486 -0.0156 0.0562 0.7156 0.4033 0.2006
14 C :dyy -0.1009 1.0486 -0.0156 0.0562 0.7156 0.4033 0.2006
15 C :dzz 0.2735 -0.0000 0.3110 -0.0859 0.8197 -0.8948 -0.5285
16 C :dxx 0.2291 0.6490 0.6405 -0.0461 2.1508 -0.3940 0.4073
17 C :dyy 0.2291 -0.6490 0.6405 -0.0461 2.1508 -0.3940 0.4073
18 C :dzz 1.3264 0.0000 -0.4912 -0.4866 2.3129 1.5433 3.7792
19 C :fxxz -0.0220 -0.0004 -0.0173 0.0206 0.0019 0.0236 -0.0983
20 C :fyyz -0.0220 0.0004 -0.0173 0.0206 0.0019 0.0236 -0.0983
21 C :fzzz -0.0070 -0.0000 -0.0170 -0.0016 0.0119 0.0102 -0.0690
22 C :fxxz -0.5758 0.0078 -0.2506 0.3443 -0.0613 0.2753 -2.4065
23 C :fyyz -0.5758 -0.0078 -0.2506 0.3443 -0.0613 0.2753 -2.4065
24 C :fzzz -0.4051 0.0000 -0.3743 0.2903 -0.0435 0.4390 -2.0814
25 C :g500 0.0042 0.0975 0.0131 -0.0018 -0.0113 -0.0369 -0.0192
26 C :g500 0.0084 0.0000 0.0263 -0.0035 -0.0226 -0.0738 -0.0384
27 C :g500 -0.0065 0.0979 -0.0090 0.0026 -0.0263 0.0301 0.0349
28 C :g500 0.0042 -0.0975 0.0131 -0.0018 -0.0113 -0.0369 -0.0192
29 C :g500 -0.0065 -0.0979 -0.0090 0.0026 -0.0263 0.0301 0.0349
30 C :g500 0.0041 0.0000 -0.0333 -0.0046 -0.0127 0.0912 0.1038
31 O :s 0.0336 0.0000 0.0051 0.1308 -0.0033 -0.0077 0.0150
32 O :s -0.0179 0.0000 -0.2499 0.1548 0.0220 -0.1818 0.1790
33 O :s -0.0444 -0.0000 -0.1972 -1.7352 0.1645 0.1872 0.5589
34 O :s -0.8447 0.0000 0.1842 -2.1913 0.1422 -0.5829 -0.6499
35 O :s -4.0120 0.0000 3.0538 16.7895 -3.0845 -4.5319 -16.3271
36 O :pz -0.1886 -0.0000 0.4711 0.0017 -0.1694 0.6439 0.4116
37 O :pz 0.0467 0.0000 0.2371 -0.0474 0.0136 -0.7821 -0.9091
38 O :pz 0.2489 -0.0000 -1.2190 -0.0841 -0.0096 3.6951 4.7184
39 O :pz 3.5967 -0.0000 -0.0594 -3.4721 1.5226 -0.2710 4.8139
40 O :dxx -0.0075 0.0040 -0.0068 -0.0543 0.0054 -0.0003 0.0084
41 O :dyy -0.0075 -0.0040 -0.0068 -0.0543 0.0054 -0.0003 0.0084
42 O :dzz -0.0227 -0.0000 0.0022 -0.0478 -0.0065 0.0037 -0.0290
43 O :dxx -0.0213 -0.0044 -0.0146 -0.1111 0.0057 0.0157 0.0368
44 O :dyy -0.0213 0.0044 -0.0146 -0.1111 0.0057 0.0157 0.0368
45 O :dzz 0.0706 -0.0000 -0.0200 -0.1727 0.0460 0.0113 0.1008
46 O :dxx -0.0649 0.0217 -0.1724 -1.7072 0.1660 0.0478 0.4340
47 O :dyy -0.0649 -0.0217 -0.1724 -1.7072 0.1660 0.0478 0.4340
48 O :dzz -0.5912 -0.0000 0.0194 -1.4416 0.0002 0.1461 -0.2427
49 O :fxxz 0.0070 -0.0009 0.0035 -0.0001 -0.0001 -0.0166 -0.0159
50 O :fyyz 0.0070 0.0009 0.0035 -0.0001 -0.0001 -0.0166 -0.0159
52 O :fxxz 0.0466 -0.0002 0.0847 -0.0049 -0.0103 -0.3132 -0.3728
53 O :fyyz 0.0466 0.0002 0.0847 -0.0049 -0.0103 -0.3132 -0.3728
54 O :fzzz 0.1148 0.0000 0.0824 -0.0437 0.0307 -0.3378 -0.2489
55 O :g500 -0.0002 0.0011 -0.0026 -0.0196 0.0025 0.0020 0.0075
56 O :g500 -0.0003 -0.0000 -0.0052 -0.0392 0.0049 0.0040 0.0149
57 O :g500 -0.0080 0.0010 -0.0009 -0.0357 0.0024 -0.0031 -0.0079
58 O :g500 -0.0002 -0.0011 -0.0026 -0.0196 0.0025 0.0020 0.0075
59 O :g500 -0.0080 -0.0010 -0.0009 -0.0357 0.0024 -0.0031 -0.0079
60 O :g500 -0.0131 0.0000 0.0016 -0.0130 -0.0051 -0.0026 -0.0222
Orbital 15
10 C :dxx 0.0643
11 C :dyy -0.0643
13 C :dxx -0.3688
14 C :dyy 0.3688
16 C :dxx 0.2668
17 C :dyy -0.2668
22 C :fxxz -0.0803
23 C :fyyz 0.0803
25 C :g500 0.0313
27 C :g500 0.0360
28 C :g500 -0.0313
29 C :g500 -0.0360
40 O :dxx -0.0385
41 O :dyy 0.0385
43 O :dxx 0.1161
44 O :dyy -0.1161
46 O :dxx -0.5211
47 O :dyy 0.5211
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :px -0.4059 -0.6844 -0.5655 -0.2298 0.1154 -1.1911 0.2044
2 C :px 0.0014 -0.1338 1.0411 -0.0714 0.0996 -2.9421 -0.0765
3 C :px 0.0504 0.6418 -4.7798 0.4446 -0.2742 12.5267 1.1504
4 C :px 0.0344 -0.6522 1.9158 0.9908 0.7480 -1.2146 0.4524
5 C :dxz -0.0075 0.0036 0.0090 -0.0130 0.4070 0.0532 0.3407
6 C :dxz -0.0281 0.0122 -0.0653 0.1019 -2.0901 -0.3260 -2.1646
7 C :dxz -0.0293 0.0021 0.0203 0.3138 1.9872 0.2896 1.7148
8 C :fxxx -0.0003 -0.0048 0.0263 -0.0026 0.0045 -0.0668 -0.0010
9 C :fxyy -0.0003 -0.0048 0.0263 -0.0026 0.0045 -0.0668 -0.0010
10 C :fxzz -0.0034 -0.0034 0.0260 0.0017 -0.0011 -0.0668 -0.0006
11 C :fxxx -0.0026 -0.0716 0.4901 -0.0489 0.0400 -1.3508 -0.0523
12 C :fxyy -0.0026 -0.0716 0.4901 -0.0489 0.0400 -1.3508 -0.0523
13 C :fxzz -0.0090 -0.0701 0.4895 0.0339 0.1557 -1.3425 0.1973
14 C :g500 0.0004 0.0004 0.0055 -0.0114 0.1916 0.0279 0.1763
15 C :g500 0.0004 0.0004 0.0055 -0.0114 0.1916 0.0279 0.1763
16 C :g500 -0.0009 -0.0005 0.0047 0.0021 0.2069 0.0301 0.2247
17 O :px -0.8076 0.4643 0.0609 0.6462 -0.2010 -0.1137 -0.0113
18 O :px 0.0087 0.1025 -0.0045 -1.2219 0.2363 0.2052 -0.1090
19 O :px -0.0092 -0.3907 -0.0068 4.6772 -0.9147 -0.7524 0.4454
20 O :px -0.0079 0.3629 0.0070 -2.5595 -1.1984 -0.0272 -1.6310
21 O :dxz 0.0039 0.0015 0.0023 0.0020 -0.0006 0.0048 0.0581
22 O :dxz 0.0075 0.0067 0.0118 -0.0293 -0.0456 -0.0185 -0.1326
23 O :dxz 0.0250 -0.0026 0.0143 0.1792 0.2210 0.0712 1.6602
24 O :fxxx -0.0002 0.0021 0.0005 -0.0211 0.0024 0.0026 -0.0067
25 O :fxyy -0.0002 0.0021 0.0005 -0.0211 0.0024 0.0026 -0.0067
26 O :fxzz -0.0010 0.0012 0.0005 -0.0164 0.0046 -0.0003 0.0007
27 O :fxxx 0.0013 0.0450 0.0039 -0.5152 0.0946 0.0766 -0.0657
28 O :fxyy 0.0013 0.0450 0.0039 -0.5152 0.0946 0.0766 -0.0657
29 O :fxzz -0.0034 0.0468 -0.0004 -0.5524 0.0544 0.0688 -0.1852
32 O :g500 0.0011 0.0001 -0.0002 0.0025 0.0041 0.0037 0.0157
Orbital 8 9 10 11
1 C :px -0.0959 0.0000 -0.0287 1.0194
2 C :px 0.0513 -0.0000 0.1540 -2.5336
3 C :px -0.5373 0.0000 -0.4199 11.6718
4 C :px -0.1609 -0.0000 0.5546 -1.3095
5 C :dxz 0.7487 0.0000 0.5870 0.0698
6 C :dxz -4.5548 -0.0000 -3.5965 -0.3652
7 C :dxz 0.6897 0.0000 1.0249 0.0247
8 C :fxxx 0.0080 0.0231 0.0084 -0.0943
9 C :fxyy 0.0080 -0.0694 0.0084 -0.0943
10 C :fxzz -0.0070 -0.0000 -0.0338 -0.1042
11 C :fxxx 0.0717 -0.2140 -0.0877 -1.7007
12 C :fxyy 0.0717 0.6419 -0.0877 -1.7007
13 C :fxzz 0.0598 -0.0000 0.6199 -1.6840
14 C :g500 0.3863 -0.0010 0.2943 0.0320
15 C :g500 0.3863 0.0031 0.2943 0.0320
16 C :g500 0.3800 0.0000 0.3347 0.0212
17 O :px 0.5938 0.0000 -0.3532 0.1090
18 O :px 2.9028 -0.0000 -2.2336 0.5492
19 O :px -10.6312 0.0000 7.9824 -1.9019
20 O :px 1.1203 -0.0000 -1.3515 0.2227
21 O :dxz -0.0176 0.0000 -0.0209 0.0006
22 O :dxz 0.0648 -0.0000 0.0665 0.0264
23 O :dxz -0.6031 -0.0000 -0.0265 -0.1838
24 O :fxxx 0.0476 0.0011 -0.0375 0.0084
25 O :fxyy 0.0476 -0.0032 -0.0375 0.0084
26 O :fxzz 0.0379 -0.0000 -0.0269 0.0012
27 O :fxxx 1.2264 -0.0102 -0.9281 0.2129
28 O :fxyy 1.2264 0.0306 -0.9281 0.2129
29 O :fxzz 1.2544 -0.0000 -1.1076 0.2646
32 O :g500 -0.0005 0.0000 0.0103 -0.0019
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :py -0.4059 -0.6844 -0.5655 -0.2298 0.1154 -1.1911 0.2044
2 C :py 0.0014 -0.1338 1.0411 -0.0714 0.0996 -2.9421 -0.0765
3 C :py 0.0504 0.6418 -4.7798 0.4446 -0.2742 12.5267 1.1504
4 C :py 0.0344 -0.6522 1.9158 0.9908 0.7480 -1.2146 0.4524
5 C :dyz -0.0075 0.0036 0.0090 -0.0130 0.4070 0.0532 0.3407
6 C :dyz -0.0281 0.0122 -0.0653 0.1019 -2.0901 -0.3260 -2.1646
7 C :dyz -0.0293 0.0021 0.0203 0.3138 1.9872 0.2896 1.7148
8 C :fxxy -0.0003 -0.0048 0.0263 -0.0026 0.0045 -0.0668 -0.0010
9 C :fyyy -0.0003 -0.0048 0.0263 -0.0026 0.0045 -0.0668 -0.0010
10 C :fyzz -0.0034 -0.0034 0.0260 0.0017 -0.0011 -0.0668 -0.0006
11 C :fxxy -0.0026 -0.0716 0.4901 -0.0489 0.0400 -1.3508 -0.0523
12 C :fyyy -0.0026 -0.0716 0.4901 -0.0489 0.0400 -1.3508 -0.0523
13 C :fyzz -0.0090 -0.0701 0.4895 0.0339 0.1557 -1.3425 0.1973
14 C :g500 0.0004 0.0004 0.0055 -0.0114 0.1916 0.0279 0.1763
15 C :g500 0.0004 0.0004 0.0055 -0.0114 0.1916 0.0279 0.1763
16 C :g500 -0.0009 -0.0005 0.0047 0.0021 0.2069 0.0301 0.2247
17 O :py -0.8076 0.4643 0.0609 0.6462 -0.2010 -0.1137 -0.0113
18 O :py 0.0087 0.1025 -0.0045 -1.2219 0.2363 0.2052 -0.1090
19 O :py -0.0092 -0.3907 -0.0068 4.6772 -0.9147 -0.7524 0.4454
20 O :py -0.0079 0.3629 0.0070 -2.5595 -1.1984 -0.0272 -1.6310
21 O :dyz 0.0039 0.0015 0.0023 0.0020 -0.0006 0.0048 0.0581
22 O :dyz 0.0075 0.0067 0.0118 -0.0293 -0.0456 -0.0185 -0.1326
23 O :dyz 0.0250 -0.0026 0.0143 0.1792 0.2210 0.0712 1.6602
24 O :fxxy -0.0002 0.0021 0.0005 -0.0211 0.0024 0.0026 -0.0067
25 O :fyyy -0.0002 0.0021 0.0005 -0.0211 0.0024 0.0026 -0.0067
26 O :fyzz -0.0010 0.0012 0.0005 -0.0164 0.0046 -0.0003 0.0007
27 O :fxxy 0.0013 0.0450 0.0039 -0.5152 0.0946 0.0766 -0.0657
28 O :fyyy 0.0013 0.0450 0.0039 -0.5152 0.0946 0.0766 -0.0657
29 O :fyzz -0.0034 0.0468 -0.0004 -0.5524 0.0544 0.0688 -0.1852
32 O :g500 0.0011 0.0001 -0.0002 0.0025 0.0041 0.0037 0.0157
Orbital 8 9 10 11
1 C :py -0.0959 0.0000 -0.0287 1.0194
2 C :py 0.0513 -0.0000 0.1540 -2.5336
3 C :py -0.5373 0.0000 -0.4199 11.6718
4 C :py -0.1609 -0.0000 0.5546 -1.3095
5 C :dyz 0.7487 -0.0000 0.5870 0.0698
6 C :dyz -4.5548 0.0000 -3.5965 -0.3652
7 C :dyz 0.6897 0.0000 1.0249 0.0247
8 C :fxxy 0.0080 -0.0694 0.0084 -0.0943
9 C :fyyy 0.0080 0.0231 0.0084 -0.0943
10 C :fyzz -0.0070 0.0000 -0.0338 -0.1042
11 C :fxxy 0.0717 0.6419 -0.0877 -1.7007
12 C :fyyy 0.0717 -0.2140 -0.0877 -1.7007
13 C :fyzz 0.0598 -0.0000 0.6199 -1.6840
14 C :g500 0.3863 0.0031 0.2943 0.0320
15 C :g500 0.3863 -0.0010 0.2943 0.0320
16 C :g500 0.3800 -0.0000 0.3347 0.0212
17 O :py 0.5938 0.0000 -0.3532 0.1090
18 O :py 2.9028 -0.0000 -2.2336 0.5492
19 O :py -10.6312 0.0000 7.9824 -1.9019
20 O :py 1.1203 -0.0000 -1.3515 0.2227
21 O :dyz -0.0176 0.0000 -0.0209 0.0006
22 O :dyz 0.0648 -0.0000 0.0665 0.0264
23 O :dyz -0.6031 -0.0000 -0.0265 -0.1838
24 O :fxxy 0.0476 -0.0032 -0.0375 0.0084
25 O :fyyy 0.0476 0.0011 -0.0375 0.0084
26 O :fyzz 0.0379 -0.0000 -0.0269 0.0012
27 O :fxxy 1.2264 0.0306 -0.9281 0.2129
28 O :fyyy 1.2264 -0.0102 -0.9281 0.2129
29 O :fyzz 1.2544 -0.0000 -1.1076 0.2646
32 O :g500 -0.0005 0.0000 0.0103 -0.0019
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :dxy -0.4053 -0.1287 -1.1569 0.0594 1.5003 -2.2367 0.0781
2 C :dxy 2.0973 0.7375 6.9680 -0.3534 -6.5966 10.3653 -0.2941
3 C :dxy -1.2980 -0.5337 -1.1867 0.3025 0.6024 -0.8959 0.2648
4 C :fxyz 0.0009 -0.0184 0.0040 -0.1128 -0.0552 -0.0657 0.0164
5 C :fxyz -0.0156 0.1606 0.0099 1.1757 0.3392 0.3325 0.3320
6 C :g500 -0.1951 -0.0625 -0.5957 0.0298 0.7337 -1.0581 0.0354
7 C :g500 -0.1951 -0.0625 -0.5957 0.0298 0.7337 -1.0581 0.0354
8 C :g500 -0.1958 -0.0720 -0.5985 0.0387 0.6416 -1.1636 0.0685
9 O :dxy -0.0080 0.0770 -0.0117 -0.0151 0.0141 -0.0010 0.0252
10 O :dxy 0.0088 -0.2322 0.0605 0.0423 -0.3737 -0.2040 0.8691
11 O :dxy -0.0434 1.0421 -0.1009 -0.7323 0.0593 -0.0265 -0.9485
12 O :fxyz 0.0018 -0.0013 0.0022 -0.0044 -0.0570 -0.0460 -0.0435
13 O :fxyz 0.0004 0.0013 -0.0354 -0.0003 0.7236 0.6598 0.5472
14 O :g500 -0.0022 0.0138 -0.0037 0.0040 -0.0021 -0.0065 0.0398
15 O :g500 -0.0022 0.0138 -0.0037 0.0040 -0.0021 -0.0065 0.0398
16 O :g500 -0.0021 0.0144 -0.0009 -0.0082 0.0019 -0.0050 0.0445
Orbital 8 9 10
1 C :dxy -0.0000 0.3198 -0.0431
2 C :dxy 0.0000 -1.6336 0.2087
3 C :dxy -0.0000 0.0098 0.0845
4 C :fxyz 0.0000 -0.2307 -1.1605
5 C :fxyz -0.0000 -0.3180 0.7358
6 C :g500 -0.2886 0.2691 -0.0522
7 C :g500 0.2886 0.2691 -0.0522
8 C :g500 0.0000 -0.5420 0.2048
9 O :dxy -0.0000 0.0514 0.0323
10 O :dxy 0.0000 -0.0121 -0.0707
11 O :dxy -0.0000 0.3222 -0.3092
12 O :fxyz 0.0000 0.0517 0.0006
13 O :fxyz 0.0000 -0.7181 0.1828
14 O :g500 -0.0041 0.0307 0.0213
15 O :g500 0.0041 0.0307 0.0213
16 O :g500 0.0000 -0.0384 -0.0409
Total CPU time used in SIRIUS : 2.58 seconds
Total wall time used in SIRIUS : 0.93 seconds
Date and time (Linux) : Wed Jan 22 15:33:31 2020
Host name : nazare013.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -20.6656
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.4207
In total frozen-core per symmetry-class: 2 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 227
Number of t2 amplitudes : 59043
Total number of amplitudes in ccsd : 59270
Iter. 1: Coupled cluster MP2 energy : -113.1439970280523966
Iter. 1: Coupled cluster CC2 energy : -113.1426106192008518
Iter. 2: Coupled cluster CC2 energy : -113.1543516234035707
Iter. 3: Coupled cluster CC2 energy : -113.1602181446678941
Iter. 4: Coupled cluster CC2 energy : -113.1599653175057796
Iter. 5: Coupled cluster CC2 energy : -113.1598666429358104
Iter. 6: Coupled cluster CC2 energy : -113.1598948250863259
Iter. 7: Coupled cluster CC2 energy : -113.1598958160735862
Iter. 8: Coupled cluster CC2 energy : -113.1598936810182749
Iter. 9: Coupled cluster CC2 energy : -113.1598936461044929
Iter. 10: Coupled cluster CC2 energy : -113.1598936854423272
Iter. 11: Coupled cluster CC2 energy : -113.1598936832036344
CC2 energy converged to within 0.10D-07 is -113.159893683204
Final 2-norm of the CC vector function: 1.15204145D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.7369348118
Total MP2 energy: -113.1439970281
Total CC2 energy: -113.1598936832
+--------------------------------------------+
! 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: 59270
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.166
Start vector guessed from diagonal
... selected element no.197
Start vector guessed from diagonal
... selected element no.111
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3062487147 8.3334514408
2 0.4001332885 10.8881806493
3 0.4868877232 13.2488889044
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.853644968455271
@@ 1 2 -112.759760394676064
@@ 1 3 -112.673005959956384
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2389 %
Double Excitation Contribution : 4.7611 %
||T1||/||T2|| : 4.4725
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | -0.660602 |
| 3 3 | 1 1 | 197 | | 0.660602 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | 0.082640 |
| 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | 0.050248 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.082640 |
| 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | -0.050248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9442
Printed all single excitations greater than 0.195181
Printed all double excitations greater than 0.043640
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2431 %
Double Excitation Contribution : 7.7569 %
||T1||/||T2|| : 3.4485
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.275403 |
| 2 2 | 1 1 | 166 | | 0.601544 |
| 3 3 | 1 1 | 197 | | 0.601544 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.088891 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.147058 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.088891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9149
Printed all single excitations greater than 0.192087
Printed all double excitations greater than 0.055702
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6739 %
Double Excitation Contribution : 5.3261 %
||T1||/||T2|| : 4.2161
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.805936 |
| 1 1 | 2 3 | 112 | | 0.438573 |
| 2 2 | 1 1 | 166 | | -0.196069 |
| 3 3 | 1 1 | 197 | | -0.196069 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.049916 |
| 2 1 2 1 | 1 1 1 2 | 166 56 | 13751 | 0.071382 |
| 3 1 3 1 | 1 1 1 2 | 197 56 | 19362 | 0.071382 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | 0.051552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.194601
Printed all double excitations greater than 0.046156
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118313
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.166
Start vector guessed from diagonal
... selected element no.197
Start vector guessed from diagonal
... selected element no.111
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2421553058 6.5893810647
2 0.2705098185 7.3609466051
3 0.4451661257 12.1135864843
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.917738377399445
@@ 1 2 -112.889383864654278
@@ 1 3 -112.714727557480629
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7747 %
Double Excitation Contribution (+/-): 0.6654 % / 0.5598 %
||T1||/||T2|| : 8.9786
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.664833 |
| 3 3 | 1 1 | 197 | | 0.664833 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.055691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9419
Printed all single excitations greater than 0.198771
Printed all double excitations greater than 0.022138
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5828 %
Double Excitation Contribution (+/-): 0.2885 % / 1.1287 %
||T1||/||T2|| : 8.3404
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.668117 |
| 3 3 | 1 1 | 197 | | -0.668117 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | -0.065235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9471
Printed all single excitations greater than 0.198578
Printed all double excitations greater than 0.023809
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4505 %
Double Excitation Contribution (+/-): 0.5115 % / 1.0380 %
||T1||/||T2|| : 7.9710
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.955507 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 166 56 | (+) 13751 | 0.029955 |
| 2 1 2 1 | 1 1 1 2 | 166 56 | (-) 13751 | 0.038214 |
| 3 1 3 1 | 1 1 1 2 | 197 56 | (+) 19362 | 0.029955 |
| 3 1 3 1 | 1 1 1 2 | 197 56 | (-) 19362 | 0.038214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.198444
Printed all double excitations greater than 0.024896
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no. 94
Start vector guessed from diagonal
... selected element no. 95
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2731620878 7.4331185222
2 0.4720096698 12.8440364758
3 0.5111425212 13.9088955313
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.886731595422859
@@ 2 2 -112.687884013400350
@@ 2 3 -112.648751161972058
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2507 %
Double Excitation Contribution : 4.7493 %
||T1||/||T2|| : 4.4784
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.924543 |
| 2 1 | 2 3 | 64 | | 0.229567 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.080565 |
| 1 1 2 1 | 7 44 1 1 | 100 44 | 7152 | -0.053619 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.097160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.195193
Printed all double excitations greater than 0.043586
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8978 %
Double Excitation Contribution : 9.1022 %
||T1||/||T2|| : 3.1601
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.888919 |
| 2 1 | 2 2 | 33 | | 0.193586 |
| 2 1 | 1 3 | 63 | | 0.197257 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.060375 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.060643 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.114118 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.144346 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | -0.064019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.190681
Printed all double excitations greater than 0.060340
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0565 %
Double Excitation Contribution : 5.9435 %
||T1||/||T2|| : 3.9781
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 94 | | 0.942858 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 28 20 1 3 | 121 130 | 21277 | -0.124833 |
| 1 1 2 1 | 30 20 1 3 | 123 130 | 21279 | -0.067267 |
| 4 1 3 1 | 4 20 1 3 | 152 130 | 21308 | -0.103182 |
| 4 1 3 1 | 6 20 1 3 | 154 130 | 21310 | -0.055350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.193965
Printed all double excitations greater than 0.048759
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no. 94
Start vector guessed from diagonal
... selected element no. 95
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2046974662 5.5701013984
2 0.4017702845 10.9327255759
3 0.4972327332 13.5303909462
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.955196217046350
@@ 2 2 -112.758123398694991
@@ 2 3 -112.662660949955296
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0769 %
Double Excitation Contribution (+/-): 0.2632 % / 0.6599 %
||T1||/||T2|| : 10.3603
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.941322 |
| 2 1 | 2 3 | 64 | | 0.286713 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.023540 |
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.031044 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | -0.023525 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.199075
Printed all double excitations greater than 0.019215
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6530 %
Double Excitation Contribution (+/-): 0.6619 % / 1.6851 %
||T1||/||T2|| : 6.4504
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.931713 |
| 2 1 | 2 2 | 33 | | 0.283759 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | -0.036672 |
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.039915 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | 0.035114 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.047600 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | -0.035896 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | 0.039781 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.197639
Printed all double excitations greater than 0.030640
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.5304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1953 %
Double Excitation Contribution (+/-): 0.5376 % / 1.2671 %
||T1||/||T2|| : 7.3764
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 94 | | 0.927261 |
| 1 2 | 2 1 | 95 | | 0.208938 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 28 20 1 3 | 121 130 | (-) 21277 | 0.054406 |
| 1 1 2 1 | 30 20 1 3 | 123 130 | (-) 21279 | 0.028147 |
| 4 1 3 1 | 4 20 1 3 | 152 130 | (+) 21308 | -0.042331 |
| 4 1 3 1 | 4 20 1 3 | 152 130 | (-) 21308 | 0.048598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.198187
Printed all double excitations greater than 0.026868
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no.110
Start vector guessed from diagonal
... selected element no.111
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2731620878 7.4331185222
2 0.4720096698 12.8440364758
3 0.5111425212 13.9088955313
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.886731595422859
@@ 3 2 -112.687884013400350
@@ 3 3 -112.648751161972058
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2507 %
Double Excitation Contribution : 4.7493 %
||T1||/||T2|| : 4.4784
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.924543 |
| 3 1 | 2 3 | 64 | | 0.229567 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.097160 |
| 4 1 2 1 | 7 44 1 1 | 100 44 | 7152 | -0.053619 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.080565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.195193
Printed all double excitations greater than 0.043586
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8978 %
Double Excitation Contribution : 9.1022 %
||T1||/||T2|| : 3.1601
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.888919 |
| 3 1 | 2 2 | 33 | | 0.193586 |
| 3 1 | 1 3 | 63 | | 0.197257 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.064019 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.060643 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.144346 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | -0.060375 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.114118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.190681
Printed all double excitations greater than 0.060340
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0565 %
Double Excitation Contribution : 5.9435 %
||T1||/||T2|| : 3.9781
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 110 | | 0.942858 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 43 1 3 | 12 153 | 24940 | -0.124833 |
| 3 1 1 1 | 14 43 1 3 | 14 153 | 24942 | -0.067267 |
| 1 1 3 1 | 36 42 1 3 | 145 152 | 24909 | -0.103182 |
| 1 1 3 1 | 38 42 1 3 | 147 152 | 24911 | -0.055350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.193965
Printed all double excitations greater than 0.048759
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no.110
Start vector guessed from diagonal
... selected element no.111
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2046974662 5.5701013984
2 0.4017702845 10.9327255759
3 0.4972327332 13.5303909462
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.955196217046350
@@ 3 2 -112.758123398695005
@@ 3 3 -112.662660949955310
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0769 %
Double Excitation Contribution (+/-): 0.2632 % / 0.6599 %
||T1||/||T2|| : 10.3603
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.941322 |
| 3 1 | 2 3 | 64 | | 0.286713 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.023525 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.031044 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.023540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.199075
Printed all double excitations greater than 0.019215
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6530 %
Double Excitation Contribution (+/-): 0.6619 % / 1.6851 %
||T1||/||T2|| : 6.4504
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.931713 |
| 3 1 | 2 2 | 33 | | 0.283759 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.039781 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.035896 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | 0.039915 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.047600 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | -0.035114 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | 0.036672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.197639
Printed all double excitations greater than 0.030640
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.5304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1953 %
Double Excitation Contribution (+/-): 0.5376 % / 1.2671 %
||T1||/||T2|| : 7.3764
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 110 | | 0.927261 |
| 1 3 | 2 1 | 111 | | 0.208938 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 43 1 3 | 12 153 | (-) 24940 | 0.054406 |
| 3 1 1 1 | 14 43 1 3 | 14 153 | (-) 24942 | 0.028147 |
| 1 1 3 1 | 36 42 1 3 | 145 152 | (-) 24909 | 0.048598 |
| 3 1 2 2 | 22 26 1 1 | 70 119 | (+) 50278 | 0.042331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.198187
Printed all double excitations greater than 0.026868
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 51976
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 49
Start vector guessed from diagonal
... selected element no. 80
Start vector guessed from diagonal
... selected element no. 50
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2950068864 8.0275457315
2 0.3062490636 8.3334609340
3 0.5875496459 15.9880391560
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.864886796763585
@@ 4 2 -112.853644619589005
@@ 4 3 -112.572344037339747
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7196 %
Double Excitation Contribution : 5.2804 %
||T1||/||T2|| : 4.2353
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 | 80 | | -0.657604 |
| 3 2 | 1 1 | 49 | | 0.657618 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.073615 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.073613 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.073614 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.073613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9416
Printed all single excitations greater than 0.194648
Printed all double excitations greater than 0.045958
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8159 %
Double Excitation Contribution : 6.1841 %
||T1||/||T2|| : 3.8949
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 | 80 | | 0.655646 |
| 3 2 | 1 1 | 49 | | 0.655652 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.085390 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.078659 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.078661 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.085388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9417
Printed all single excitations greater than 0.193717
Printed all double excitations greater than 0.049736
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7998 %
Double Excitation Contribution : 7.2002 %
||T1||/||T2|| : 3.5900
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 81 | | 0.648560 |
| 3 2 | 2 1 | 50 | | 0.648552 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | -0.096306 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | -0.089738 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | -0.089737 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | -0.096305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9359
Printed all single excitations greater than 0.192665
Printed all double excitations greater than 0.053667
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 103842
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 49
Start vector guessed from diagonal
... selected element no. 80
Start vector guessed from diagonal
... selected element no. 50
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2705086123 7.3609137815
2 0.2938439816 7.9959014810
3 0.5870436865 15.9742713015
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.889385070898740
@@ 4 2 -112.866049701606954
@@ 4 3 -112.572849996700882
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5827 %
Double Excitation Contribution (+/-): 0.2885 % / 1.1288 %
||T1||/||T2|| : 8.3400
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 | 80 | | 0.668123 |
| 3 2 | 1 1 | 49 | | 0.668114 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.034317 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.030918 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.030918 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.034317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9471
Printed all single excitations greater than 0.198578
Printed all double excitations greater than 0.023810
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2564 %
Double Excitation Contribution (+/-): 0.3238 % / 1.4197 %
||T1||/||T2|| : 7.5069
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 | 80 | | -0.670002 |
| 3 2 | 1 1 | 49 | | 0.670007 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.040862 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.034005 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.034006 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.040861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9505
Printed all single excitations greater than 0.198249
Printed all double excitations greater than 0.026409
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6445 %
Double Excitation Contribution (+/-): 0.6308 % / 1.7247 %
||T1||/||T2|| : 6.4385
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 81 | | 0.665982 |
| 3 2 | 2 1 | 50 | | 0.665980 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | 0.047776 |
| 2 1 3 1 | 15 46 1 2 | 94 101 | (+) 37990 | 0.034290 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | 0.044390 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | (+) 45222 | -0.034290 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | 0.044389 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | 0.047775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9476
Printed all single excitations greater than 0.197630
Printed all double excitations greater than 0.030695
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 227
Number of t2 amplitudes : 59043
Total number of amplitudes in ccsd : 59270
Iter. 1: Coupled cluster RSTAR energy : -113.1598936832036344
Iter. 1: Coupled cluster CCSD energy : -113.1174461773426003
Iter. 2: Coupled cluster CCSD energy : -113.1311226429228896
Iter. 3: Coupled cluster CCSD energy : -113.1354500078891334
Iter. 4: Coupled cluster CCSD energy : -113.1356781669965557
Iter. 5: Coupled cluster CCSD energy : -113.1356823623865182
Iter. 6: Coupled cluster CCSD energy : -113.1356001570042906
Iter. 7: Coupled cluster CCSD energy : -113.1355687180910792
Iter. 8: Coupled cluster CCSD energy : -113.1355657057583528
Iter. 9: Coupled cluster CCSD energy : -113.1355631672322488
Iter. 10: Coupled cluster CCSD energy : -113.1355635580926702
Iter. 11: Coupled cluster CCSD energy : -113.1355631046238841
Iter. 12: Coupled cluster CCSD energy : -113.1355630783740907
Iter. 13: Coupled cluster CCSD energy : -113.1355630669075509
Iter. 14: Coupled cluster CCSD energy : -113.1355630695503720
CCSD energy converged to within 0.10D-07 is -113.135563069550
Final 2-norm of the CC vector function: 8.97047620D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.7369348118
Total RSTAR energy: -113.1598936832
Total CCSD energy: -113.1355630696
+--------------------------------------------+
! 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: 59270
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 0.2820780313 7.6757336881
2 0.4202563959 11.4357582554
3 0.4961522378 13.5009891688
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.853485038207850
@@ 1 2 -112.715306673654666
@@ 1 3 -112.639410831773134
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2234 %
Double Excitation Contribution : 6.7766 %
||T1||/||T2|| : 3.7090
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | -0.652029 |
| 3 3 | 1 1 | 197 | | 0.652029 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | 0.101625 |
| 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | 0.063907 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.101625 |
| 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | -0.063907 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9376
Printed all single excitations greater than 0.193104
Printed all double excitations greater than 0.052064
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4541 %
Double Excitation Contribution : 7.5459 %
||T1||/||T2|| : 3.5003
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.334525 |
| 1 1 | 5 3 | 115 | | 0.214264 |
| 2 2 | 1 1 | 166 | | 0.582898 |
| 3 3 | 1 1 | 197 | | 0.582898 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.091077 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.097246 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.091077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9292
Printed all single excitations greater than 0.192306
Printed all double excitations greater than 0.054940
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.5010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1663 %
Double Excitation Contribution : 6.8337 %
||T1||/||T2|| : 3.6923
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.758288 |
| 1 1 | 2 3 | 112 | | 0.435903 |
| 2 2 | 1 1 | 166 | | -0.259394 |
| 3 3 | 1 1 | 197 | | -0.259394 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.053275 |
| 2 1 2 1 | 1 1 1 2 | 166 56 | 13751 | 0.059542 |
| 3 1 3 1 | 1 1 1 2 | 197 56 | 19362 | 0.059542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.193045
Printed all double excitations greater than 0.052283
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118313
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 0.2220822764 6.0431661488
2 0.2522370985 6.8637205981
3 0.4504705204 12.2579264052
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.913480793171175
@@ 1 2 -112.883325971092617
@@ 1 3 -112.685092549175693
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7837 %
Double Excitation Contribution (+/-): 0.5705 % / 0.6457 %
||T1||/||T2|| : 9.0120
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.664208 |
| 3 3 | 1 1 | 197 | | 0.664208 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.050393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9407
Printed all single excitations greater than 0.198780
Printed all double excitations greater than 0.022057
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4969 %
Double Excitation Contribution (+/-): 0.1972 % / 1.3058 %
||T1||/||T2|| : 8.0950
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.667119 |
| 3 3 | 1 1 | 197 | | -0.667119 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | -0.068586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9459
Printed all single excitations greater than 0.198491
Printed all double excitations greater than 0.024520
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2579 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2437 %
Double Excitation Contribution (+/-): 0.3340 % / 1.4223 %
||T1||/||T2|| : 7.4791
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.946281 |
| 1 1 | 5 3 | 115 | | 0.215275 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 166 56 | (-) 13751 | 0.033323 |
| 2 1 2 1 | 1 1 1 3 | 166 111 | (-) 13806 | 0.026524 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.026675 |
| 3 1 3 1 | 1 1 1 2 | 197 56 | (-) 19362 | 0.033323 |
| 3 1 3 1 | 1 1 1 3 | 197 111 | (-) 19417 | 0.026524 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.026675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.198236
Printed all double excitations greater than 0.026505
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
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 0.2703967254 7.3578691832
2 0.4620401902 12.5727531352
3 0.5071966882 13.8015239517
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.865166344179116
@@ 2 2 -112.673522879378723
@@ 2 3 -112.628366381384069
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3579 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6775 %
Double Excitation Contribution : 5.3225 %
||T1||/||T2|| : 4.2176
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.922600 |
| 2 1 | 2 3 | 64 | | 0.235945 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.067085 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.048222 |
| 1 1 2 1 | 7 44 1 1 | 100 44 | 7152 | -0.053128 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.099518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.194605
Printed all double excitations greater than 0.046141
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.3463 %
Double Excitation Contribution : 19.6537 %
||T1||/||T2|| : 2.0219
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.838030 |
| 2 1 | 2 2 | 33 | | 0.179924 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.145602 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.293660 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | 0.154434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9306
Printed all single excitations greater than 0.179272
Printed all double excitations greater than 0.088665
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5100 %
Double Excitation Contribution : 6.4900 %
||T1||/||T2|| : 3.7958
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 94 | | 0.934249 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 28 20 1 3 | 121 130 | 21277 | -0.125116 |
| 1 1 2 1 | 30 20 1 3 | 123 130 | 21279 | -0.072623 |
| 4 1 3 1 | 4 20 1 3 | 152 130 | 21308 | -0.076960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9485
Printed all single excitations greater than 0.193401
Printed all double excitations greater than 0.050951
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
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 0.1988518956 5.4110353319
2 0.4008878690 10.9087138294
3 0.4905164228 13.3476308423
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.936711173957107
@@ 2 2 -112.734675200514602
@@ 2 3 -112.645046646741505
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9047 %
Double Excitation Contribution (+/-): 0.1937 % / 0.9016 %
||T1||/||T2|| : 9.5028
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.937462 |
| 2 1 | 2 3 | 64 | | 0.293968 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.031548 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.025236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.198902
Printed all double excitations greater than 0.020931
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4063 %
Double Excitation Contribution (+/-): 0.3781 % / 2.2156 %
||T1||/||T2|| : 6.1282
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.927277 |
| 2 1 | 2 2 | 33 | | 0.279955 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | 0.032211 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.070305 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | 0.039484 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.051432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.197389
Printed all double excitations greater than 0.032210
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3476 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3037 %
Double Excitation Contribution (+/-): 0.2982 % / 1.3981 %
||T1||/||T2|| : 7.6126
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 94 | | 0.914052 |
| 1 2 | 2 1 | 95 | | 0.288279 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 28 20 1 3 | 121 130 | (-) 21277 | 0.055471 |
| 1 1 2 1 | 30 20 1 3 | 123 130 | (-) 21279 | 0.029650 |
| 4 1 3 1 | 4 20 1 3 | 152 130 | (-) 21308 | 0.037815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.198296
Printed all double excitations greater than 0.026048
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
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 0.2703967254 7.3578691832
2 0.4620401902 12.5727531352
3 0.5071966882 13.8015239517
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.865166344179102
@@ 3 2 -112.673522879378709
@@ 3 3 -112.628366381384055
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3579 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6775 %
Double Excitation Contribution : 5.3225 %
||T1||/||T2|| : 4.2176
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.922600 |
| 3 1 | 2 3 | 64 | | 0.235945 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.099518 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.048222 |
| 4 1 2 1 | 7 44 1 1 | 100 44 | 7152 | -0.053128 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.067085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.194605
Printed all double excitations greater than 0.046141
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.3463 %
Double Excitation Contribution : 19.6537 %
||T1||/||T2|| : 2.0219
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.838030 |
| 3 1 | 2 2 | 33 | | 0.179924 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.293660 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.145602 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | 0.154434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9306
Printed all single excitations greater than 0.179272
Printed all double excitations greater than 0.088665
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5100 %
Double Excitation Contribution : 6.4900 %
||T1||/||T2|| : 3.7958
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 110 | | 0.934249 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 43 1 3 | 12 153 | 24940 | -0.125116 |
| 3 1 1 1 | 14 43 1 3 | 14 153 | 24942 | -0.072623 |
| 1 1 3 1 | 36 42 1 3 | 145 152 | 24909 | -0.076960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9485
Printed all single excitations greater than 0.193401
Printed all double excitations greater than 0.050951
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
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 0.1988518956 5.4110353319
2 0.4008878690 10.9087138294
3 0.4905164228 13.3476308423
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.936711173957093
@@ 3 2 -112.734675200514602
@@ 3 3 -112.645046646741491
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9047 %
Double Excitation Contribution (+/-): 0.1937 % / 0.9016 %
||T1||/||T2|| : 9.5028
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.937462 |
| 3 1 | 2 3 | 64 | | 0.293968 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.031548 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.025236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.198902
Printed all double excitations greater than 0.020931
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4063 %
Double Excitation Contribution (+/-): 0.3781 % / 2.2156 %
||T1||/||T2|| : 6.1282
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.927277 |
| 3 1 | 2 2 | 33 | | 0.279955 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.039484 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.070305 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | -0.032211 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.051432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.197389
Printed all double excitations greater than 0.032210
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3476 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3037 %
Double Excitation Contribution (+/-): 0.2982 % / 1.3981 %
||T1||/||T2|| : 7.6126
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 110 | | 0.914052 |
| 1 3 | 2 1 | 111 | | 0.288279 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 43 1 3 | 12 153 | (-) 24940 | 0.055471 |
| 3 1 1 1 | 14 43 1 3 | 14 153 | (-) 24942 | 0.029650 |
| 1 1 3 1 | 36 42 1 3 | 145 152 | (-) 24909 | 0.037815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.198296
Printed all double excitations greater than 0.026048
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 51976
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 0.2775964338 7.5537832162
2 0.2820774380 7.6757175416
3 0.5869248645 15.9710379892
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.857966635721425
@@ 4 2 -112.853485631579318
@@ 4 3 -112.548638205089503
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6074 %
Double Excitation Contribution : 6.3926 %
||T1||/||T2|| : 3.8266
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 | 80 | | -0.652802 |
| 3 2 | 1 1 | 49 | | 0.652802 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.083985 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.083985 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.083985 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.083985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9384
Printed all single excitations greater than 0.193502
Printed all double excitations greater than 0.050567
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0869 %
Double Excitation Contribution : 8.9131 %
||T1||/||T2|| : 3.1968
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 | 80 | | 0.644519 |
| 3 2 | 1 1 | 49 | | 0.644519 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.106023 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.094892 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.094892 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.106023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9334
Printed all single excitations greater than 0.190879
Printed all double excitations greater than 0.059710
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5358 %
Double Excitation Contribution : 7.4642 %
||T1||/||T2|| : 3.5210
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 81 | | 0.645853 |
| 3 2 | 2 1 | 50 | | 0.645846 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | -0.090588 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | -0.069873 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | -0.069874 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | -0.090589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9276
Printed all single excitations greater than 0.192391
Printed all double excitations greater than 0.054641
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 103842
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 0.2522375269 6.8637322553
2 0.2713055087 7.3825984347
3 0.5852662327 15.9259043232
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.883325542699509
@@ 4 2 -112.864257560879736
@@ 4 3 -112.550296836846712
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4969 %
Double Excitation Contribution (+/-): 0.1972 % / 1.3059 %
||T1||/||T2|| : 8.0950
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 | 80 | | 0.667117 |
| 3 2 | 1 1 | 49 | | 0.667117 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.038821 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.029766 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.029766 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.038821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9460
Printed all single excitations greater than 0.198491
Printed all double excitations greater than 0.024520
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8043 %
Double Excitation Contribution (+/-): 0.2079 % / 1.9878 %
||T1||/||T2|| : 6.6742
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 | 80 | | -0.667459 |
| 3 2 | 1 1 | 49 | | 0.667459 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.029997 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.050075 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.034966 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.034966 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.050075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9483
Printed all single excitations greater than 0.197792
Printed all double excitations greater than 0.029636
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7818 %
Double Excitation Contribution (+/-): 0.3162 % / 1.9021 %
||T1||/||T2|| : 6.6394
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 81 | | 0.665404 |
| 3 2 | 2 1 | 50 | | 0.665402 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | 0.045206 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | 0.037417 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | 0.037417 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | 0.045206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9447
Printed all single excitations greater than 0.197769
Printed all double excitations greater than 0.029787
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 227
Number of t2 amplitudes : 59043
Total number of amplitudes in ccsd : 59270
Iter. 1: Coupled cluster RSTAR energy : -113.1355630695503720
Iter. 1: Coupled cluster CC3 energy : -113.1652641715565153
Iter. 2: Coupled cluster CC3 energy : -113.1622332959461374
Iter. 3: Coupled cluster CC3 energy : -113.1631405104566568
Iter. 4: Coupled cluster CC3 energy : -113.1635817958569703
Iter. 5: Coupled cluster CC3 energy : -113.1635556499193029
Iter. 6: Coupled cluster CC3 energy : -113.1635709662016751
Iter. 7: Coupled cluster CC3 energy : -113.1635750458611511
Iter. 8: Coupled cluster CC3 energy : -113.1635746678551016
Iter. 9: Coupled cluster CC3 energy : -113.1635746751499312
CC3 energy converged to within 0.10D-07 is -113.163574675150
Final 2-norm of the CC vector function: 3.48679431D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.7369348118
Total RSTAR energy: -113.1355630696
Total CC3 energy: -113.1635746751
+--------------------------------------------+
! 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: 59270
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= 0.496152
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2840709574 7.7299639660
2 0.4136411947 11.2557494727
3 0.4825375350 13.1305142601
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.879503717703898
@@ 1 2 -112.749933480498740
@@ 1 3 -112.681037140170133
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7300 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0790 %
Double Excitation Contribution : 8.9210 %
||T1||/||T2|| : 3.1952
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | -0.645150 |
| 3 3 | 1 1 | 197 | | 0.645150 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | 0.122342 |
| 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | 0.080143 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.122342 |
| 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | -0.080143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9355
Printed all single excitations greater than 0.190871
Printed all double excitations greater than 0.059736
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2557 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.8535 %
Double Excitation Contribution : 12.1465 %
||T1||/||T2|| : 2.6894
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.387207 |
| 1 1 | 5 3 | 115 | | 0.204530 |
| 2 2 | 1 1 | 166 | | 0.548788 |
| 3 3 | 1 1 | 197 | | 0.548788 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.120082 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.140022 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.120082 |
| 2 3 3 2 | 1 1 1 1 | 80 49 | 56147 | -0.075964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9210
Printed all single excitations greater than 0.187460
Printed all double excitations greater than 0.069704
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.1305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3697 %
Double Excitation Contribution : 9.6303 %
||T1||/||T2|| : 3.0633
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.697935 |
| 1 1 | 2 3 | 112 | | 0.524571 |
| 2 2 | 1 1 | 166 | | -0.236742 |
| 3 3 | 1 1 | 197 | | -0.236742 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 166 56 | 13751 | 0.065769 |
| 3 1 3 1 | 1 1 1 2 | 197 56 | 19362 | 0.065769 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | 0.062886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9418
Printed all single excitations greater than 0.190126
Printed all double excitations greater than 0.062065
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= 0.482538
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.284120 7.731302
2 0.413629 11.255418
3 0.482633 13.133112
Converged root to diff. -0.000095 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.680941681907100
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7313 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0983 %
Double Excitation Contribution : 8.9017 %
||T1||/||T2|| : 3.1990
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | -0.645219 |
| 3 3 | 1 1 | 197 | | 0.645219 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | 0.122144 |
| 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | 0.079993 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.122144 |
| 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | -0.079993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9355
Printed all single excitations greater than 0.190891
Printed all double excitations greater than 0.059671
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.9103 %
Double Excitation Contribution : 12.0897 %
||T1||/||T2|| : 2.6966
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.386260 |
| 1 1 | 5 3 | 115 | | 0.204517 |
| 2 2 | 1 1 | 166 | | 0.549392 |
| 3 3 | 1 1 | 197 | | 0.549392 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.119763 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.139366 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.119763 |
| 2 3 3 2 | 1 1 1 1 | 80 49 | 56147 | -0.075883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9212
Printed all single excitations greater than 0.187521
Printed all double excitations greater than 0.069541
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.1331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3983 %
Double Excitation Contribution : 9.6017 %
||T1||/||T2|| : 3.0684
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.698408 |
| 1 1 | 2 3 | 112 | | 0.524533 |
| 2 2 | 1 1 | 166 | | -0.236446 |
| 3 3 | 1 1 | 197 | | -0.236446 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 166 56 | 13751 | 0.065697 |
| 3 1 3 1 | 1 1 1 2 | 197 56 | 19362 | 0.065697 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | 0.062430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9419
Printed all single excitations greater than 0.190156
Printed all double excitations greater than 0.061973
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= 0.413629
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.284368 7.738049
2 0.413591 11.254396
Converged root to diff. 0.000038 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.749983223456397
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1998 %
Double Excitation Contribution : 8.8002 %
||T1||/||T2|| : 3.2192
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | -0.645579 |
| 3 3 | 1 1 | 197 | | 0.645579 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | 0.121075 |
| 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | 0.079231 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.121075 |
| 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | -0.079231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9356
Printed all single excitations greater than 0.190997
Printed all double excitations greater than 0.059330
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.1819 %
Double Excitation Contribution : 11.8181 %
||T1||/||T2|| : 2.7316
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.381166 |
| 1 1 | 5 3 | 115 | | 0.204683 |
| 2 2 | 1 1 | 166 | | 0.552401 |
| 3 3 | 1 1 | 197 | | 0.552401 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.118294 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.136424 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.118294 |
| 2 3 3 2 | 1 1 1 1 | 80 49 | 56147 | -0.075454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9218
Printed all single excitations greater than 0.187810
Printed all double excitations greater than 0.068755
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.284368
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.284804 7.749907
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.284804
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.284803 7.749891
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.878771421198053
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3664 %
Double Excitation Contribution : 8.6336 %
||T1||/||T2|| : 3.2531
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | -0.646170 |
| 3 3 | 1 1 | 197 | | 0.646170 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | 0.119334 |
| 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | 0.077976 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.119334 |
| 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | -0.077976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9358
Printed all single excitations greater than 0.191172
Printed all double excitations greater than 0.058766
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118313
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= 0.450471
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2300397425 6.2596998170
2 0.2578080616 7.0153142172
3 0.4376359892 11.9086810473
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.933534932638253
@@ 1 2 -112.905766613527774
@@ 1 3 -112.725938685911274
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3136 %
Double Excitation Contribution (+/-): 0.9238 % / 0.7626 %
||T1||/||T2|| : 7.6352
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.663495 |
| 3 3 | 1 1 | 197 | | 0.663495 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.069179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9409
Printed all single excitations greater than 0.198306
Printed all double excitations greater than 0.025973
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8745 %
Double Excitation Contribution (+/-): 0.2294 % / 1.8962 %
||T1||/||T2|| : 6.7858
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.665716 |
| 3 3 | 1 1 | 197 | | -0.665716 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | -0.090089 |
| 3 2 3 2 | 2 1 1 1 | 198 166 | (-) 19669 | -0.030056 |
| 3 2 3 2 | 1 2 1 1 | 197 167 | (-) 19473 | -0.030056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9467
Printed all single excitations greater than 0.197863
Printed all double excitations greater than 0.029159
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6471 %
Double Excitation Contribution (+/-): 0.4272 % / 1.9257 %
||T1||/||T2|| : 6.4422
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.943863 |
| 1 1 | 5 3 | 115 | | 0.209028 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 166 56 | (-) 13751 | 0.039144 |
| 2 1 2 1 | 1 1 1 3 | 166 111 | (-) 13806 | 0.031998 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.032741 |
| 3 1 3 1 | 1 1 1 2 | 197 56 | (-) 19362 | 0.039144 |
| 3 1 3 1 | 1 1 1 3 | 197 111 | (-) 19417 | 0.031998 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.032741 |
| 1 2 2 1 | 1 1 1 3 | 94 63 | (-) 30312 | -0.032690 |
| 1 3 3 1 | 1 1 1 3 | 110 63 | (-) 45466 | -0.032690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.197633
Printed all double excitations greater than 0.030678
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= 0.437636
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.230026 6.259318
2 0.257817 7.015546
3 0.437745 11.911643
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= 0.437745
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.230026 6.259330
2 0.257817 7.015556
3 0.437744 11.911626
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.725830453892186
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3182 %
Double Excitation Contribution (+/-): 0.9197 % / 0.7621 %
||T1||/||T2|| : 7.6459
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.663505 |
| 3 3 | 1 1 | 197 | | 0.663505 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.068966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9409
Printed all single excitations greater than 0.198311
Printed all double excitations greater than 0.025937
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8803 %
Double Excitation Contribution (+/-): 0.2292 % / 1.8905 %
||T1||/||T2|| : 6.7953
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.665730 |
| 3 3 | 1 1 | 197 | | -0.665730 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | -0.089874 |
| 3 2 3 2 | 2 1 1 1 | 198 166 | (-) 19669 | -0.029982 |
| 3 2 3 2 | 1 2 1 1 | 197 167 | (-) 19473 | -0.029982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9467
Printed all single excitations greater than 0.197869
Printed all double excitations greater than 0.029118
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6497 %
Double Excitation Contribution (+/-): 0.4266 % / 1.9237 %
||T1||/||T2|| : 6.4458
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.943883 |
| 1 1 | 5 3 | 115 | | 0.209038 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 166 56 | (-) 13751 | 0.039103 |
| 2 1 2 1 | 1 1 1 3 | 166 111 | (-) 13806 | 0.031997 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.032719 |
| 3 1 3 1 | 1 1 1 2 | 197 56 | (-) 19362 | 0.039103 |
| 3 1 3 1 | 1 1 1 3 | 197 111 | (-) 19417 | 0.031997 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.032719 |
| 1 2 2 1 | 1 1 1 3 | 94 63 | (-) 30312 | -0.032669 |
| 1 3 3 1 | 1 1 1 3 | 110 63 | (-) 45466 | -0.032669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.197636
Printed all double excitations greater than 0.030661
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= 0.257817
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.229902 6.255948
2 0.257979 7.019975
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= 0.257979
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.229902 6.255963
2 0.257980 7.019987
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.905594905781612
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3760 %
Double Excitation Contribution (+/-): 0.8680 % / 0.7560 %
||T1||/||T2|| : 7.7831
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.663679 |
| 3 3 | 1 1 | 197 | | 0.663679 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.066236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9409
Printed all single excitations greater than 0.198369
Printed all double excitations greater than 0.025487
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0200 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9549 %
Double Excitation Contribution (+/-): 0.2274 % / 1.8178 %
||T1||/||T2|| : 6.9207
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.665976 |
| 3 3 | 1 1 | 197 | | -0.665976 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | -0.087102 |
| 3 2 3 2 | 2 1 1 1 | 198 166 | (-) 19669 | -0.028974 |
| 3 2 3 2 | 1 2 1 1 | 197 167 | (-) 19473 | -0.028974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9467
Printed all single excitations greater than 0.197944
Printed all double excitations greater than 0.028602
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.229902
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.229889 6.255592
Converged root to diff. 0.000014 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.933685897902677
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3836 %
Double Excitation Contribution (+/-): 0.8614 % / 0.7550 %
||T1||/||T2|| : 7.8016
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.663701 |
| 3 3 | 1 1 | 197 | | 0.663701 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.065891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9409
Printed all single excitations greater than 0.198377
Printed all double excitations greater than 0.025428
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
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= 0.507197
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2666429449 7.2557236198
2 0.4366828646 11.8827452063
3 0.5076577592 13.8140703335
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.896931730275824
@@ 2 2 -112.726891810557063
@@ 2 3 -112.655916915921708
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2557 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8071 %
Double Excitation Contribution : 7.1929 %
||T1||/||T2|| : 3.5920
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.919235 |
| 2 1 | 2 3 | 64 | | 0.219689 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.088580 |
| 1 1 2 1 | 7 44 1 1 | 100 44 | 7152 | -0.058745 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.124827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.192673
Printed all double excitations greater than 0.053639
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 61.6370 %
Double Excitation Contribution : 38.3630 %
||T1||/||T2|| : 1.2675
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.735157 |
| 2 1 | 2 2 | 33 | | 0.162923 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.215439 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.421064 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | 0.242976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9218
Printed all single excitations greater than 0.157018
Printed all double excitations greater than 0.123876
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2144 %
Double Excitation Contribution : 8.7856 %
||T1||/||T2|| : 3.2222
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 94 | | 0.916680 |
| 1 2 | 2 1 | 95 | | 0.193124 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 28 20 1 3 | 121 130 | 21277 | -0.153208 |
| 1 1 2 1 | 30 20 1 3 | 123 130 | 21279 | -0.079896 |
| 4 1 3 1 | 4 20 1 3 | 152 130 | 21308 | -0.097237 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.191012
Printed all double excitations greater than 0.059281
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= 0.507658
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266641 7.255658
2 0.436675 11.882533
3 0.507658 13.814072
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.655916859709663
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2557 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8070 %
Double Excitation Contribution : 7.1930 %
||T1||/||T2|| : 3.5920
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.919236 |
| 2 1 | 2 3 | 64 | | 0.219688 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.088580 |
| 1 1 2 1 | 7 44 1 1 | 100 44 | 7152 | -0.058745 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.124827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.192673
Printed all double excitations greater than 0.053639
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8825 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 61.6371 %
Double Excitation Contribution : 38.3629 %
||T1||/||T2|| : 1.2676
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.735159 |
| 2 1 | 2 2 | 33 | | 0.162924 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.215438 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.421063 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | 0.242976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9218
Printed all single excitations greater than 0.157019
Printed all double excitations greater than 0.123876
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2145 %
Double Excitation Contribution : 8.7855 %
||T1||/||T2|| : 3.2222
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 94 | | 0.916680 |
| 1 2 | 2 1 | 95 | | 0.193125 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 28 20 1 3 | 121 130 | 21277 | -0.153208 |
| 1 1 2 1 | 30 20 1 3 | 123 130 | 21279 | -0.079896 |
| 4 1 3 1 | 4 20 1 3 | 152 130 | 21308 | -0.097237 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.191013
Printed all double excitations greater than 0.059281
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= 0.436675
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267041 7.266559
2 0.437809 11.913380
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= 0.437809
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267035 7.266403
2 0.437789 11.912855
Converged root to diff. 0.000019 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.725785294066995
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2664 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8784 %
Double Excitation Contribution : 7.1216 %
||T1||/||T2|| : 3.6113
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.919353 |
| 2 1 | 2 3 | 64 | | 0.220208 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.087580 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.053385 |
| 1 1 2 1 | 7 44 1 1 | 100 44 | 7152 | -0.058630 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.123805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.192747
Printed all double excitations greater than 0.053373
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9129 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 62.2505 %
Double Excitation Contribution : 37.7495 %
||T1||/||T2|| : 1.2842
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.738770 |
| 2 1 | 2 2 | 33 | | 0.163255 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.212694 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.417703 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | 0.241349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9222
Printed all single excitations greater than 0.157798
Printed all double excitations greater than 0.122881
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.267035
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267917 7.290387
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.267917
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267913 7.290286
Converged root to diff. 0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.895661571897065
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0299 %
Double Excitation Contribution : 6.9701 %
||T1||/||T2|| : 3.6534
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.919612 |
| 2 1 | 2 3 | 64 | | 0.221316 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.085515 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.053072 |
| 1 1 2 1 | 7 44 1 1 | 100 44 | 7152 | -0.058365 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.121632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.192904
Printed all double excitations greater than 0.052802
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
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= 0.490516
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1956733705 5.3245432652
2 0.3930932176 10.6966105753
3 0.4682165823 12.7408213136
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.967901304618763
@@ 2 2 -112.770481457516681
@@ 2 3 -112.695358092881236
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4602 %
Double Excitation Contribution (+/-): 0.2728 % / 1.2671 %
||T1||/||T2|| : 7.9964
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.938456 |
| 2 1 | 2 3 | 64 | | 0.281738 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.025640 |
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.040427 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.030224 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.036690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.198454
Printed all double excitations greater than 0.024818
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6720 %
Double Excitation Contribution (+/-): 0.9850 % / 5.3430 %
||T1||/||T2|| : 3.8474
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.906475 |
| 2 1 | 2 2 | 33 | | 0.271908 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | 0.068197 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.123301 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | 0.062896 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.107701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.193569
Printed all double excitations greater than 0.050311
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.5107 %
Double Excitation Contribution (+/-): 12.3682 % / 65.1211 %
||T1||/||T2|| : 0.5390
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 95 | | -0.140135 |
| 1 2 | 4 1 | 97 | | -0.097165 |
| 2 1 | 1 2 | 32 | | -0.328783 |
| 2 1 | 1 3 | 63 | | -0.157858 |
| 2 1 | 2 3 | 64 | | 0.152773 |
| 4 3 | 1 1 | 149 | | 0.097165 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | 0.304006 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.435845 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.551294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8838
Printed all single excitations greater than 0.094891
Printed all double excitations greater than 0.176056
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= 0.468217
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.195818 5.328475
2 0.393257 10.701059
3 0.468847 12.757983
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= 0.468847
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.195815 5.328396
2 0.393260 10.701150
3 0.468831 12.757554
Converged root to diff. 0.000016 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.694743180074724
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4646 %
Double Excitation Contribution (+/-): 0.2720 % / 1.2635 %
||T1||/||T2|| : 8.0080
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.938461 |
| 2 1 | 2 3 | 64 | | 0.281860 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.025557 |
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.040332 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.030177 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.036587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.198459
Printed all double excitations greater than 0.024782
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7429 %
Double Excitation Contribution (+/-): 0.9698 % / 5.2873 %
||T1||/||T2|| : 3.8706
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.906941 |
| 2 1 | 2 2 | 33 | | 0.272022 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | 0.067524 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.122537 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | 0.062454 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.107024 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.193642
Printed all double excitations greater than 0.050028
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.5123 %
Double Excitation Contribution (+/-): 12.3648 % / 65.1229 %
||T1||/||T2|| : 0.5390
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 95 | | -0.142013 |
| 1 2 | 4 1 | 97 | | -0.097387 |
| 2 1 | 1 2 | 32 | | -0.326455 |
| 2 1 | 1 3 | 63 | | -0.158167 |
| 2 1 | 2 3 | 64 | | 0.154303 |
| 4 3 | 1 1 | 149 | | 0.097387 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | 0.303952 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.435539 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.551350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8835
Printed all single excitations greater than 0.094894
Printed all double excitations greater than 0.176054
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= 0.393260
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.196281 5.341079
2 0.393779 10.715259
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= 0.393779
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.196279 5.341020
2 0.393782 10.715342
Converged root to diff. -0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.769793073072748
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4790 %
Double Excitation Contribution (+/-): 0.2695 % / 1.2515 %
||T1||/||T2|| : 8.0465
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.938473 |
| 2 1 | 2 3 | 64 | | 0.282276 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.025277 |
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.040012 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.029987 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.036246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.198473
Printed all double excitations greater than 0.024666
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9672 %
Double Excitation Contribution (+/-): 0.9235 % / 5.1093 %
||T1||/||T2|| : 3.9467
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.908426 |
| 2 1 | 2 2 | 33 | | 0.272344 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | 0.065423 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.120066 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | 0.061079 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.104738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.193873
Printed all double excitations greater than 0.049123
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.196279
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.197363 5.370526
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.197363
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.197360 5.370426
Converged root to diff. 0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.966215127468132
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5126 %
Double Excitation Contribution (+/-): 0.2639 % / 1.2235 %
||T1||/||T2|| : 8.1384
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.938489 |
| 2 1 | 2 3 | 64 | | 0.283240 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.024657 |
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.039287 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.029535 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.035427 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.198507
Printed all double excitations greater than 0.024392
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
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= 0.507197
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2666429449 7.2557236198
2 0.4366828646 11.8827452063
3 0.5076577592 13.8140703335
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.896931730275824
@@ 3 2 -112.726891810557063
@@ 3 3 -112.655916915921736
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2557 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8071 %
Double Excitation Contribution : 7.1929 %
||T1||/||T2|| : 3.5920
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.919235 |
| 3 1 | 2 3 | 64 | | 0.219689 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.124827 |
| 4 1 2 1 | 7 44 1 1 | 100 44 | 7152 | -0.058745 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.088580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.192673
Printed all double excitations greater than 0.053639
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 61.6370 %
Double Excitation Contribution : 38.3630 %
||T1||/||T2|| : 1.2675
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.735157 |
| 3 1 | 2 2 | 33 | | 0.162923 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.421064 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.215439 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | 0.242976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9218
Printed all single excitations greater than 0.157018
Printed all double excitations greater than 0.123876
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2144 %
Double Excitation Contribution : 8.7856 %
||T1||/||T2|| : 3.2222
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 110 | | 0.916680 |
| 1 3 | 2 1 | 111 | | 0.193124 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 43 1 3 | 12 153 | 24940 | -0.153208 |
| 3 1 1 1 | 14 43 1 3 | 14 153 | 24942 | -0.079896 |
| 1 1 3 1 | 36 42 1 3 | 145 152 | 24909 | -0.097237 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.191012
Printed all double excitations greater than 0.059281
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= 0.507658
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266641 7.255658
2 0.436675 11.882533
3 0.507658 13.814072
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.655916859709677
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2557 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8070 %
Double Excitation Contribution : 7.1930 %
||T1||/||T2|| : 3.5920
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.919236 |
| 3 1 | 2 3 | 64 | | 0.219688 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.124827 |
| 4 1 2 1 | 7 44 1 1 | 100 44 | 7152 | -0.058745 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.088580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.192673
Printed all double excitations greater than 0.053639
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8825 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 61.6371 %
Double Excitation Contribution : 38.3629 %
||T1||/||T2|| : 1.2676
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.735159 |
| 3 1 | 2 2 | 33 | | 0.162924 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.421063 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.215438 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | 0.242976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9218
Printed all single excitations greater than 0.157019
Printed all double excitations greater than 0.123876
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2145 %
Double Excitation Contribution : 8.7855 %
||T1||/||T2|| : 3.2222
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 110 | | 0.916680 |
| 1 3 | 2 1 | 111 | | 0.193125 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 43 1 3 | 12 153 | 24940 | -0.153208 |
| 3 1 1 1 | 14 43 1 3 | 14 153 | 24942 | -0.079896 |
| 1 1 3 1 | 36 42 1 3 | 145 152 | 24909 | -0.097237 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.191013
Printed all double excitations greater than 0.059281
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= 0.436675
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267041 7.266559
2 0.437809 11.913380
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= 0.437809
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267035 7.266403
2 0.437789 11.912855
Converged root to diff. 0.000019 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.725785294066995
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2664 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8784 %
Double Excitation Contribution : 7.1216 %
||T1||/||T2|| : 3.6113
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.919353 |
| 3 1 | 2 3 | 64 | | 0.220208 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.123805 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.053385 |
| 4 1 2 1 | 7 44 1 1 | 100 44 | 7152 | -0.058630 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.087580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.192747
Printed all double excitations greater than 0.053373
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9129 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 62.2505 %
Double Excitation Contribution : 37.7495 %
||T1||/||T2|| : 1.2842
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.738770 |
| 3 1 | 2 2 | 33 | | 0.163255 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.417703 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.212694 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | 0.241349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9222
Printed all single excitations greater than 0.157798
Printed all double excitations greater than 0.122881
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.267035
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267917 7.290387
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.267917
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267913 7.290286
Converged root to diff. 0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.895661571897051
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0299 %
Double Excitation Contribution : 6.9701 %
||T1||/||T2|| : 3.6534
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.919612 |
| 3 1 | 2 3 | 64 | | 0.221316 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.121632 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.053072 |
| 4 1 2 1 | 7 44 1 1 | 100 44 | 7152 | -0.058365 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.085515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.192904
Printed all double excitations greater than 0.052802
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
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= 0.490516
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1956733705 5.3245432652
2 0.3930932176 10.6966105753
3 0.4682165823 12.7408213136
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.967901304618763
@@ 3 2 -112.770481457516667
@@ 3 3 -112.695358092881236
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4602 %
Double Excitation Contribution (+/-): 0.2728 % / 1.2671 %
||T1||/||T2|| : 7.9964
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.938456 |
| 3 1 | 2 3 | 64 | | 0.281738 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.040427 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.030224 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.036690 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.025640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.198454
Printed all double excitations greater than 0.024818
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6720 %
Double Excitation Contribution (+/-): 0.9850 % / 5.3430 %
||T1||/||T2|| : 3.8474
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.906475 |
| 3 1 | 2 2 | 33 | | 0.271908 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.062896 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.123301 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | -0.068197 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.107701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.193569
Printed all double excitations greater than 0.050311
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.5107 %
Double Excitation Contribution (+/-): 12.3682 % / 65.1211 %
||T1||/||T2|| : 0.5390
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 111 | | -0.140135 |
| 1 3 | 4 1 | 113 | | 0.097165 |
| 3 1 | 1 2 | 32 | | -0.328783 |
| 3 1 | 1 3 | 63 | | -0.157858 |
| 3 1 | 2 3 | 64 | | 0.152773 |
| 4 2 | 1 1 | 94 | | 0.097165 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.435845 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | -0.304006 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.551294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8838
Printed all single excitations greater than 0.094891
Printed all double excitations greater than 0.176056
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= 0.468217
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.195818 5.328475
2 0.393257 10.701059
3 0.468847 12.757983
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= 0.468847
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.195815 5.328396
2 0.393260 10.701150
3 0.468831 12.757554
Converged root to diff. 0.000016 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.694743180074710
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4646 %
Double Excitation Contribution (+/-): 0.2720 % / 1.2635 %
||T1||/||T2|| : 8.0080
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.938461 |
| 3 1 | 2 3 | 64 | | 0.281860 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.040332 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.030177 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.036587 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.025557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.198459
Printed all double excitations greater than 0.024782
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7429 %
Double Excitation Contribution (+/-): 0.9698 % / 5.2873 %
||T1||/||T2|| : 3.8706
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.906941 |
| 3 1 | 2 2 | 33 | | 0.272022 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.062454 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.122537 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | -0.067524 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.107024 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.193642
Printed all double excitations greater than 0.050028
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.5123 %
Double Excitation Contribution (+/-): 12.3648 % / 65.1229 %
||T1||/||T2|| : 0.5390
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 111 | | -0.142013 |
| 1 3 | 4 1 | 113 | | 0.097387 |
| 3 1 | 1 2 | 32 | | -0.326455 |
| 3 1 | 1 3 | 63 | | -0.158167 |
| 3 1 | 2 3 | 64 | | 0.154303 |
| 4 2 | 1 1 | 94 | | 0.097387 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.435539 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | -0.303952 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.551350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8835
Printed all single excitations greater than 0.094894
Printed all double excitations greater than 0.176054
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= 0.393260
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.196281 5.341079
2 0.393779 10.715259
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= 0.393779
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.196279 5.341020
2 0.393782 10.715342
Converged root to diff. -0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.769793073072748
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4790 %
Double Excitation Contribution (+/-): 0.2695 % / 1.2515 %
||T1||/||T2|| : 8.0465
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.938473 |
| 3 1 | 2 3 | 64 | | 0.282276 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.040012 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.029987 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.036246 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.025277 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.198473
Printed all double excitations greater than 0.024666
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9672 %
Double Excitation Contribution (+/-): 0.9235 % / 5.1093 %
||T1||/||T2|| : 3.9467
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.908426 |
| 3 1 | 2 2 | 33 | | 0.272344 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.061079 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.120066 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | -0.065423 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.104738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.193873
Printed all double excitations greater than 0.049123
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.196279
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.197363 5.370526
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.197363
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.197360 5.370426
Converged root to diff. 0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.966215127468118
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5126 %
Double Excitation Contribution (+/-): 0.2639 % / 1.2235 %
||T1||/||T2|| : 8.1384
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.938489 |
| 3 1 | 2 3 | 64 | | 0.283240 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.039287 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.029535 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.035427 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.024657 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.198507
Printed all double excitations greater than 0.024392
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 51976
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= 0.586925
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2795720872 7.6075434786
2 0.2837254575 7.7205624346
3 0.5461830411 14.8623965792
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.884002587969505
@@ 4 2 -112.879849217634430
@@ 4 3 -112.617391634093437
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6534 %
Double Excitation Contribution : 9.3466 %
||T1||/||T2|| : 3.1143
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 | 80 | | -0.642859 |
| 3 2 | 1 1 | 49 | | 0.642859 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.109012 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.109012 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.109012 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.109012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9349
Printed all single excitations greater than 0.190424
Printed all double excitations greater than 0.061144
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.8572 %
Double Excitation Contribution : 12.1428 %
||T1||/||T2|| : 2.6899
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 | 80 | | 0.633640 |
| 3 2 | 1 1 | 49 | | 0.633640 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.073467 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.128217 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.115369 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.115369 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.128217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9316
Printed all single excitations greater than 0.187464
Printed all double excitations greater than 0.069693
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.8493 %
Double Excitation Contribution : 97.1507 %
||T1||/||T2|| : 0.1713
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 | 80 | | 0.051069 |
| 3 2 | 1 1 | 49 | | 0.051069 |
| 4 1 | 1 3 | 33 | | -0.140803 |
| 4 1 | 3 3 | 35 | | 0.041414 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.859706 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.241612 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.241612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9395
Printed all single excitations greater than 0.033760
Printed all double excitations greater than 0.197130
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= 0.546183
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.279684 7.610576
2 0.283884 7.724866
3 0.547694 14.903517
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= 0.547694
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.279679 7.610454
2 0.283877 7.724690
3 0.547639 14.902020
Converged root to diff. 0.000055 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.615935498684394
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7436 %
Double Excitation Contribution : 9.2564 %
||T1||/||T2|| : 3.1310
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 | 80 | | -0.643178 |
| 3 2 | 1 1 | 49 | | 0.643178 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.108253 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.108253 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.108253 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.108253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9350
Printed all single excitations greater than 0.190519
Printed all double excitations greater than 0.060849
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.9579 %
Double Excitation Contribution : 12.0421 %
||T1||/||T2|| : 2.7026
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 | 80 | | 0.634003 |
| 3 2 | 1 1 | 49 | | 0.634003 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.073067 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.127504 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.114710 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.114710 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.127504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9317
Printed all single excitations greater than 0.187572
Printed all double excitations greater than 0.069403
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9020 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.8839 %
Double Excitation Contribution : 97.1161 %
||T1||/||T2|| : 0.1723
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 | 80 | | 0.050871 |
| 3 2 | 1 1 | 49 | | 0.050871 |
| 4 1 | 1 3 | 33 | | -0.142105 |
| 4 1 | 3 3 | 35 | | 0.041598 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.859589 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.241886 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.241886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9397
Printed all single excitations greater than 0.033964
Printed all double excitations greater than 0.197095
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= 0.283877
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280374 7.629352
2 0.284805 7.749936
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= 0.284805
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280371 7.629283
2 0.284802 7.749851
Converged root to diff. 0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -112.878772880536417
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2327 %
Double Excitation Contribution : 8.7673 %
||T1||/||T2|| : 3.2258
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 | 80 | | -0.644928 |
| 3 2 | 1 1 | 49 | | 0.644928 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.104108 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.104108 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.104108 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.104108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9355
Printed all single excitations greater than 0.191032
Printed all double excitations greater than 0.059219
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.4928 %
Double Excitation Contribution : 11.5072 %
||T1||/||T2|| : 2.7731
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 | 80 | | 0.635930 |
| 3 2 | 1 1 | 49 | | 0.635930 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.070854 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.123687 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.111189 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.111189 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.123687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9323
Printed all single excitations greater than 0.188141
Printed all double excitations greater than 0.067844
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.280371
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280383 7.629616
Converged root to diff. -0.000012 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.883191453181510
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2327 %
Double Excitation Contribution : 8.7673 %
||T1||/||T2|| : 3.2258
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 | 80 | | -0.644928 |
| 3 2 | 1 1 | 49 | | 0.644928 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.104108 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.104108 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.104108 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.104108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9355
Printed all single excitations greater than 0.191032
Printed all double excitations greater than 0.059219
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 103842
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= 0.585266
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2577175630 7.0128516242
2 0.2736563816 7.4465689410
3 0.5022141778 13.6659429479
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.905857112160177
@@ 4 2 -112.889918293559177
@@ 4 3 -112.661360497347872
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0129 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8030 %
Double Excitation Contribution (+/-): 0.2310 % / 1.9660 %
||T1||/||T2|| : 6.6721
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 | 80 | | 0.665469 |
| 3 2 | 1 1 | 49 | | 0.665469 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.052369 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.040336 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.040336 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.052369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9457
Printed all single excitations greater than 0.197791
Printed all double excitations greater than 0.029644
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8907 %
Double Excitation Contribution (+/-): 0.2555 % / 2.8538 %
||T1||/||T2|| : 5.5823
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 | 80 | | -0.665016 |
| 3 2 | 1 1 | 49 | | 0.665016 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.039616 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.063228 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.044295 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.044295 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.063228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9476
Printed all single excitations greater than 0.196866
Printed all double excitations greater than 0.035266
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.1340 %
Double Excitation Contribution (+/-): 7.9662 % / 89.8998 %
||T1||/||T2|| : 0.1477
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 | 80 | | -0.097519 |
| 3 2 | 1 1 | 49 | | 0.097519 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 3 | 32 63 | (+) 10200 | 0.241328 |
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.806148 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.250381 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.250381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9233
Printed all single excitations greater than 0.029217
Printed all double excitations greater than 0.197854
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= 0.502214
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.257766 7.014163
2 0.273901 7.453219
3 0.505499 13.755314
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= 0.505499
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.257767 7.014189
2 0.273910 7.453461
3 0.505373 13.751901
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= 0.505373
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.257766 7.014176
2 0.273909 7.453451
3 0.505378 13.752032
Converged root to diff. -0.000005 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.658196774786276
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8474 %
Double Excitation Contribution (+/-): 0.2300 % / 1.9226 %
||T1||/||T2|| : 6.7421
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 | 80 | | 0.665618 |
| 3 2 | 1 1 | 49 | | 0.665618 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.051517 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.039561 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.039561 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.051517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9458
Printed all single excitations greater than 0.197836
Printed all double excitations greater than 0.029343
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9498 %
Double Excitation Contribution (+/-): 0.2539 % / 2.7963 %
||T1||/||T2|| : 5.6378
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 | 80 | | -0.665216 |
| 3 2 | 1 1 | 49 | | 0.665216 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.039092 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.062362 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.043549 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.043549 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.062362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9477
Printed all single excitations greater than 0.196926
Printed all double excitations greater than 0.034930
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0877 %
Double Excitation Contribution (+/-): 7.9438 % / 89.9685 %
||T1||/||T2|| : 0.1460
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 | 80 | | -0.096567 |
| 3 2 | 1 1 | 49 | | 0.096567 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 3 | 32 63 | (+) 10200 | 0.240963 |
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.806740 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.250900 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.250900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9238
Printed all single excitations greater than 0.028898
Printed all double excitations greater than 0.197901
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= 0.273909
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.257964 7.019566
2 0.274530 7.470347
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= 0.274530
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.257966 7.019610
2 0.274532 7.470383
Converged root to diff. -0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -112.889043150414935
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9489 %
Double Excitation Contribution (+/-): 0.2275 % / 1.8236 %
||T1||/||T2|| : 6.9105
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 | 80 | | 0.665955 |
| 3 2 | 1 1 | 49 | | 0.665955 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.049544 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.037780 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.037780 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.049544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9459
Printed all single excitations greater than 0.197938
Printed all double excitations greater than 0.028643
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0815 %
Double Excitation Contribution (+/-): 0.2501 % / 2.6685 %
||T1||/||T2|| : 5.7675
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 | 80 | | -0.665664 |
| 3 2 | 1 1 | 49 | | 0.665664 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.037918 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.060395 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.041892 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.041892 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.060395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9479
Printed all single excitations greater than 0.197060
Printed all double excitations greater than 0.034167
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.257966
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.257977 7.019924
Converged root to diff. -0.000012 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.905597223135501
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9546 %
Double Excitation Contribution (+/-): 0.2273 % / 1.8181 %
||T1||/||T2|| : 6.9203
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 | 80 | | 0.665976 |
| 3 2 | 1 1 | 49 | | 0.665976 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.049437 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.037679 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.037679 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.049437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9459
Printed all single excitations greater than 0.197944
Printed all double excitations greater than 0.028603
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -112.7369348118
Total MP2 energy: -113.1439970281
Total CC2 energy: -113.1598936832
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3062487 | 8.33345 | 67213.823 | 95.24 |
| ^1A1 | 2 | 0.4001333 | 10.88818 | 87819.105 | 92.24 |
| ^1A1 | 3 | 0.4868877 | 13.24889 | 106859.503 | 94.67 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2421553 | 6.58938 | 53146.946 | 98.77 |
| ^3A1 | 2 | 0.2705098 | 7.36095 | 59370.042 | 98.58 |
| ^3A1 | 3 | 0.4451661 | 12.11359 | 97702.670 | 98.45 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2731621 | 7.43312 | 59952.148 | 95.25 |
| ^1B1 | 2 | 0.4720097 | 12.84404 | 103594.147 | 90.90 |
| ^1B1 | 3 | 0.5111425 | 13.90890 | 112182.815 | 94.06 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2046975 | 5.57010 | 44925.901 | 99.08 |
| ^3B1 | 2 | 0.4017703 | 10.93273 | 88178.384 | 97.65 |
| ^3B1 | 3 | 0.4972327 | 13.53039 | 109129.970 | 98.20 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2731621 | 7.43312 | 59952.148 | 95.25 |
| ^1B2 | 2 | 0.4720097 | 12.84404 | 103594.147 | 90.90 |
| ^1B2 | 3 | 0.5111425 | 13.90890 | 112182.815 | 94.06 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2046975 | 5.57010 | 44925.901 | 99.08 |
| ^3B2 | 2 | 0.4017703 | 10.93273 | 88178.384 | 97.65 |
| ^3B2 | 3 | 0.4972327 | 13.53039 | 109129.970 | 98.20 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2950069 | 8.02755 | 64746.527 | 94.72 |
| ^1A2 | 2 | 0.3062491 | 8.33346 | 67213.900 | 93.82 |
| ^1A2 | 3 | 0.5875496 | 15.98804 | 128952.241 | 92.80 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2705086 | 7.36091 | 59369.777 | 98.58 |
| ^3A2 | 2 | 0.2938440 | 7.99590 | 64491.299 | 98.26 |
| ^3A2 | 3 | 0.5870437 | 15.97427 | 128841.196 | 97.64 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.8536449685
2 ^1A1 -112.7597603947
3 ^1A1 -112.6730059600
1 ^3A1 -112.9177383774
2 ^3A1 -112.8893838647
3 ^3A1 -112.7147275575
1 ^1B1 -112.8867315954
2 ^1B1 -112.6878840134
3 ^1B1 -112.6487511620
1 ^3B1 -112.9551962170
2 ^3B1 -112.7581233987
3 ^3B1 -112.6626609500
1 ^1B2 -112.8867315954
2 ^1B2 -112.6878840134
3 ^1B2 -112.6487511620
1 ^3B2 -112.9551962170
2 ^3B2 -112.7581233987
3 ^3B2 -112.6626609500
1 ^1A2 -112.8648867968
2 ^1A2 -112.8536446196
3 ^1A2 -112.5723440373
1 ^3A2 -112.8893850709
2 ^3A2 -112.8660497016
3 ^3A2 -112.5728499967
Total SCF energy: -112.7369348118
Total RSTAR energy: -113.1598936832
Total CCSD energy: -113.1355630696
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2820780 | 7.67573 | 61908.971 | 93.22 |
| ^1A1 | 2 | 0.4202564 | 11.43576 | 92235.617 | 92.45 |
| ^1A1 | 3 | 0.4961522 | 13.50099 | 108892.828 | 93.17 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2220823 | 6.04317 | 48741.425 | 98.78 |
| ^3A1 | 2 | 0.2522371 | 6.86372 | 55359.644 | 98.50 |
| ^3A1 | 3 | 0.4504705 | 12.25793 | 98866.850 | 98.24 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2703967 | 7.35787 | 59345.221 | 94.68 |
| ^1B1 | 2 | 0.4620402 | 12.57275 | 101406.099 | 80.35 |
| ^1B1 | 3 | 0.5071967 | 13.80152 | 111316.805 | 93.51 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1988519 | 5.41104 | 43642.946 | 98.90 |
| ^3B1 | 2 | 0.4008879 | 10.90871 | 87984.716 | 97.41 |
| ^3B1 | 3 | 0.4905164 | 13.34763 | 107655.910 | 98.30 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2703967 | 7.35787 | 59345.221 | 94.68 |
| ^1B2 | 2 | 0.4620402 | 12.57275 | 101406.099 | 80.35 |
| ^1B2 | 3 | 0.5071967 | 13.80152 | 111316.805 | 93.51 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1988519 | 5.41104 | 43642.946 | 98.90 |
| ^3B2 | 2 | 0.4008879 | 10.90871 | 87984.716 | 97.41 |
| ^3B2 | 3 | 0.4905164 | 13.34763 | 107655.910 | 98.30 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2775964 | 7.55378 | 60925.374 | 93.61 |
| ^1A2 | 2 | 0.2820774 | 7.67572 | 61908.841 | 91.09 |
| ^1A2 | 3 | 0.5869249 | 15.97104 | 128815.117 | 92.54 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2522375 | 6.86373 | 55359.738 | 98.50 |
| ^3A2 | 2 | 0.2713055 | 7.38260 | 59544.676 | 97.80 |
| ^3A2 | 3 | 0.5852662 | 15.92590 | 128451.089 | 97.78 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.8534850382
2 ^1A1 -112.7153066737
3 ^1A1 -112.6394108318
1 ^3A1 -112.9134807932
2 ^3A1 -112.8833259711
3 ^3A1 -112.6850925492
1 ^1B1 -112.8651663442
2 ^1B1 -112.6735228794
3 ^1B1 -112.6283663814
1 ^3B1 -112.9367111740
2 ^3B1 -112.7346752005
3 ^3B1 -112.6450466467
1 ^1B2 -112.8651663442
2 ^1B2 -112.6735228794
3 ^1B2 -112.6283663814
1 ^3B2 -112.9367111740
2 ^3B2 -112.7346752005
3 ^3B2 -112.6450466467
1 ^1A2 -112.8579666357
2 ^1A2 -112.8534856316
3 ^1A2 -112.5486382051
1 ^3A2 -112.8833255427
2 ^3A2 -112.8642575609
3 ^3A2 -112.5502968368
Total SCF energy: -112.7369348118
Total RSTAR energy: -113.1355630696
Total CC3 energy: -113.1635746751
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2848033 | 7.74989 | 62507.089 | 91.37 |
| ^1A1 | 2 | 0.4135915 | 11.25440 | 90772.831 | 88.18 |
| ^1A1 | 3 | 0.4826330 | 13.13311 | 105925.697 | 90.40 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2298888 | 6.25559 | 50454.754 | 98.38 |
| ^3A1 | 2 | 0.2579798 | 7.01999 | 56620.014 | 97.95 |
| ^3A1 | 3 | 0.4377442 | 11.91163 | 96073.751 | 97.65 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2679131 | 7.29029 | 58800.129 | 93.03 |
| ^1B1 | 2 | 0.4377894 | 11.91286 | 96083.662 | 62.25 |
| ^1B1 | 3 | 0.5076578 | 13.81407 | 111418.011 | 91.21 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1973595 | 5.37043 | 43315.414 | 98.51 |
| ^3B1 | 2 | 0.3937816 | 10.71534 | 86425.071 | 93.97 |
| ^3B1 | 3 | 0.4688315 | 12.75755 | 102896.619 | 22.51 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2679131 | 7.29029 | 58800.129 | 93.03 |
| ^1B2 | 2 | 0.4377894 | 11.91286 | 96083.662 | 62.25 |
| ^1B2 | 3 | 0.5076578 | 13.81407 | 111418.011 | 91.21 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1973595 | 5.37043 | 43315.414 | 98.51 |
| ^3B2 | 2 | 0.3937816 | 10.71534 | 86425.071 | 93.97 |
| ^3B2 | 3 | 0.4688315 | 12.75755 | 102896.619 | 22.51 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2803832 | 7.62962 | 61537.004 | 91.23 |
| ^1A2 | 2 | 0.2848018 | 7.74985 | 62506.768 | 88.49 |
| ^1A2 | 3 | 0.5476392 | 14.90202 | 120192.905 | 2.88 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2579775 | 7.01992 | 56619.506 | 97.95 |
| ^3A2 | 2 | 0.2745315 | 7.47038 | 60252.705 | 97.08 |
| ^3A2 | 3 | 0.5053779 | 13.75203 | 110917.627 | 2.09 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.8787714212
2 ^1A1 -112.7499832235
3 ^1A1 -112.6809416819
1 ^3A1 -112.9336858979
2 ^3A1 -112.9055949058
3 ^3A1 -112.7258304539
1 ^1B1 -112.8956615719
2 ^1B1 -112.7257852941
3 ^1B1 -112.6559168597
1 ^3B1 -112.9662151275
2 ^3B1 -112.7697930731
3 ^3B1 -112.6947431801
1 ^1B2 -112.8956615719
2 ^1B2 -112.7257852941
3 ^1B2 -112.6559168597
1 ^3B2 -112.9662151275
2 ^3B2 -112.7697930731
3 ^3B2 -112.6947431801
1 ^1A2 -112.8831914532
2 ^1A2 -112.8787728805
3 ^1A2 -112.6159354987
1 ^3A2 -112.9055972231
2 ^3A2 -112.8890431504
3 ^3A2 -112.6581967748
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 62009.368 15964.041
Date and time (Linux) : Wed Jan 22 19:59:35 2020
Host name : nazare013.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 17 hours 13 minutes 37 seconds
Total wall time used in DALTON: 4 hours 26 minutes 6 seconds
Date and time (Linux) : Wed Jan 22 19:59:35 2020
Host name : nazare013.cluster
Reference in New Issue Copy Permalink