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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 15:50:48 2020
Host name : nazare066.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 2.500
*******************************************************************
*********** 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 1.07162319 Isotope 1
6 : 0.00000000 0.00000000 -1.42837681 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 -1.4283768141
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.0716231859
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 : 1.322943 0.000000
Max interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr)
between atoms 2 and 1, "O " and "C ".
Min YX interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: O C 1.322943
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 11.999587 0.000000 1.000000 0.000000
IC 11.999587 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 42116.37 MHz ( 1.404851 cm-1)
@ Nuclear repulsion energy : 19.200000000000 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 0.00272460 0.00692525 0.02310014
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 4.27 seconds
Total CPU time used in HERMIT: 4.59 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
-20.683393 -11.342837 -1.494063 -0.803798 -0.487967
-0.192842
Huckel EWMO eigenvalues for symmetry : 2
-0.683880 -0.339220
Huckel EWMO eigenvalues for symmetry : 3
-0.683880 -0.339220
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 15:50:49 2020
Host name : nazare066.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 -112.496664747 2.12D+00 -1.12D+02 5 1 1 0
Virial theorem: -V/T = 2.004276
@ MULPOP C 0.58; O -0.58;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -112.678850041 7.39D-01 -1.82D-01 5 1 1 0
Virial theorem: -V/T = 2.011162
@ MULPOP C 0.20; O -0.20;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -112.700020577 3.88D-01 -2.12D-02 5 1 1 0
Virial theorem: -V/T = 2.003379
@ MULPOP C 0.44; O -0.44;
3 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 4 -112.706456859 5.91D-02 -6.44D-03 5 1 1 0
Virial theorem: -V/T = 2.007198
@ MULPOP C 0.36; O -0.36;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -112.706909108 1.92D-02 -4.52D-04 5 1 1 0
Virial theorem: -V/T = 2.007033
@ MULPOP C 0.35; O -0.35;
5 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 6 -112.706978599 1.02D-02 -6.95D-05 5 1 1 0
Virial theorem: -V/T = 2.006992
@ MULPOP C 0.36; O -0.36;
6 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 7 -112.706991671 1.68D-03 -1.31D-05 5 1 1 0
Virial theorem: -V/T = 2.007019
@ MULPOP C 0.36; O -0.36;
-----------------------------------------------------------------------------
@ 8 -112.706992168 2.49D-04 -4.98D-07 5 1 1 0
Virial theorem: -V/T = 2.007022
@ MULPOP C 0.36; O -0.36;
-----------------------------------------------------------------------------
@ 9 -112.706992178 2.34D-05 -9.53D-09 5 1 1 0
Virial theorem: -V/T = 2.007022
@ MULPOP C 0.36; O -0.36;
-----------------------------------------------------------------------------
@ 10 -112.706992178 3.44D-06 -8.15D-11 5 1 1 0
Virial theorem: -V/T = 2.007022
@ MULPOP C 0.36; O -0.36;
-----------------------------------------------------------------------------
@ 11 -112.706992178 6.66D-07 -1.14D-12 5 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -112.706992177825 6.66D-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 -20.66395014 -11.44102631 -1.39909289 -0.79261863 -0.56498798
0.19334074 0.20931767 0.43350050 0.53029198 0.55595079
0.71460464 0.80823712 0.93736328 1.22040836 1.28124813
1.56660056 1.70703332 1.87034346 2.01024208 2.06759960
2.11541575 2.51258638 2.80117479 3.49023372 3.66492753
2 B1 -0.56655035 0.06600737 0.28294424 0.56958555 0.72393102
0.97610210 1.56484033 1.82556031 1.85168149 2.01768704
2.27253300 2.68507623 3.41929415 3.88788636 4.09848770
4.15939113 4.85870183 5.11475397 6.15676145 6.18922405
6.43634788
3 B2 -0.56655035 0.06600737 0.28294424 0.56958555 0.72393102
0.97610210 1.56484033 1.82556031 1.85168149 2.01768704
2.27253300 2.68507623 3.41929415 3.88788636 4.09848770
4.15939113 4.85870183 5.11475397 6.15676145 6.18922405
6.43634788
4 A2 0.55595079 1.28124813 1.70703332 2.06759960 3.66492753
3.81281350 4.19723278 5.02468431 5.68297041 6.24867146
7.37371803 9.30010531 9.88106260 11.74740254 12.11904705
21.53634343
E(LUMO) : 0.06600737 au (symmetry 3)
- E(HOMO) : -0.56498798 au (symmetry 1)
------------------------------------------
gap : 0.63099534 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 2.529 0.925
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -112.706992177825
@ Nuclear repulsion: 19.200000000000
@ Electronic energy: -131.906992177825
@ Final gradient norm: 0.000000665999
Date and time (Linux) : Wed Jan 22 15:50:50 2020
Host name : nazare066.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 0.0000 1.0023 -0.0080 -0.0047 0.0011 -0.0117 0.0039
2 C :s 0.0001 0.0082 0.3576 0.7251 0.5046 0.2101 -0.2641
3 C :s 0.0006 0.0048 0.0124 0.0227 -0.0377 1.3134 -0.5410
4 C :s -0.0033 -0.0135 -0.0862 -0.0336 0.1207 -0.4585 -0.8584
5 C :s -0.0001 -0.0058 -0.0743 -0.1289 0.1952 -6.4760 0.7930
6 C :pz 0.0002 0.0175 0.2462 0.0727 -0.7082 -0.1871 0.0083
7 C :pz -0.0004 -0.0093 -0.0014 0.0001 0.0029 0.1373 -0.2035
8 C :pz -0.0011 -0.0110 -0.0967 -0.0436 0.1262 -1.1277 0.3752
9 C :pz -0.0001 -0.0043 -0.0539 -0.0427 0.1150 -0.9904 -2.3289
10 C :dxx -0.0001 -0.0008 -0.0023 -0.0000 0.0048 -0.0207 0.0192
11 C :dyy -0.0001 -0.0008 -0.0023 -0.0000 0.0048 -0.0207 0.0192
12 C :dzz 0.0003 -0.0015 0.0060 0.0055 -0.0023 -0.0185 -0.0038
13 C :dxx 0.0008 0.0028 -0.0006 0.0002 -0.0100 0.2680 -0.1810
14 C :dyy 0.0008 0.0028 -0.0006 0.0002 -0.0100 0.2680 -0.1810
15 C :dzz -0.0017 0.0068 0.0065 -0.0038 -0.0243 0.2520 -0.0484
16 C :dxx 0.0001 0.0010 -0.0027 0.0069 -0.0082 0.8901 -0.3686
17 C :dyy 0.0001 0.0010 -0.0027 0.0069 -0.0082 0.8901 -0.3686
18 C :dzz -0.0002 0.0011 0.0030 0.0063 -0.0064 0.6214 -0.8282
21 C :fzzz -0.0000 0.0004 0.0022 0.0013 -0.0016 0.0022 -0.0105
22 C :fxxz -0.0001 0.0005 0.0028 0.0006 -0.0052 0.0786 -0.0904
23 C :fyyz -0.0001 0.0005 0.0028 0.0006 -0.0052 0.0786 -0.0904
24 C :fzzz -0.0002 0.0008 0.0051 0.0011 -0.0039 0.0373 -0.1469
26 C :g500 -0.0001 -0.0004 -0.0004 0.0003 0.0017 -0.0098 0.0159
30 C :g500 0.0002 -0.0006 0.0008 0.0012 0.0005 -0.0093 -0.0108
31 O :s 1.0018 -0.0001 -0.0089 -0.0001 0.0011 0.0223 0.0250
32 O :s 0.0067 0.0005 0.8355 -0.4329 0.0382 0.2607 0.2780
33 O :s 0.0003 -0.0006 0.0070 -0.0044 0.0007 -0.2864 -0.3478
34 O :s -0.0023 -0.0004 -0.0177 -0.0148 0.0059 -0.2263 -0.2431
35 O :s -0.0024 0.0010 -0.0521 -0.0751 -0.0091 3.6513 4.7018
36 O :pz -0.0097 -0.0004 -0.1520 -0.5784 0.5304 0.0136 -0.1305
37 O :pz 0.0070 -0.0004 0.0075 0.0073 -0.0031 -0.0046 0.0533
38 O :pz -0.0015 0.0010 -0.0288 0.0090 -0.0008 -0.1029 -0.3518
39 O :pz 0.0021 -0.0001 0.0231 0.0339 0.0177 -0.7629 -1.1907
40 O :dxx -0.0007 -0.0000 0.0016 -0.0020 0.0009 -0.0088 -0.0104
41 O :dyy -0.0007 -0.0000 0.0016 -0.0020 0.0009 -0.0088 -0.0104
43 O :dxx 0.0015 -0.0000 -0.0035 -0.0009 0.0011 -0.0189 -0.0191
44 O :dyy 0.0015 -0.0000 -0.0035 -0.0009 0.0011 -0.0189 -0.0191
45 O :dzz 0.0016 -0.0003 0.0012 0.0070 -0.0031 -0.0307 -0.0500
46 O :dxx 0.0003 -0.0003 0.0029 -0.0047 0.0050 -0.2916 -0.3393
47 O :dyy 0.0003 -0.0003 0.0029 -0.0047 0.0050 -0.2916 -0.3393
48 O :dzz 0.0011 -0.0001 0.0162 0.0119 -0.0136 -0.1512 -0.1757
52 O :fxxz 0.0005 0.0001 0.0042 0.0012 -0.0010 -0.0088 0.0169
53 O :fyyz 0.0005 0.0001 0.0042 0.0012 -0.0010 -0.0088 0.0169
54 O :fzzz 0.0004 -0.0002 0.0014 -0.0013 0.0022 -0.0196 -0.0005
Orbital 8 9 10 11 12 13 14
1 C :s 0.0008 0.0007 -0.0000 -0.0018 -0.0628 -0.0083 0.0223
2 C :s 0.1184 0.3237 -0.0000 -0.0307 -0.9337 0.0905 0.1542
3 C :s -0.2017 0.5114 -0.0000 0.1675 3.5973 0.1689 -0.1031
4 C :s 3.5739 -0.8368 0.0000 -1.9970 -2.7371 0.5159 -5.4105
5 C :s -0.5201 -2.2880 0.0000 -4.2054 -6.9724 1.0431 -1.1149
6 C :pz 0.1703 0.6798 0.0000 -0.0370 0.1248 1.0972 0.6434
7 C :pz -1.0856 -0.5094 -0.0000 0.8006 -0.1649 0.8205 5.3115
8 C :pz 6.7936 1.5782 0.0000 -4.5049 0.8699 -2.7373 -25.5576
9 C :pz -0.3172 -1.7835 -0.0000 -2.1062 0.0691 1.6971 -0.9264
10 C :dxx 0.0122 0.0250 0.2023 -0.0052 -0.0416 -0.0826 0.0461
11 C :dyy 0.0122 0.0250 -0.2023 -0.0052 -0.0416 -0.0826 0.0461
12 C :dzz -0.0094 -0.0536 0.0000 -0.0007 -0.0670 0.1579 -0.1753
13 C :dxx -0.1117 -0.0202 -1.0464 0.0656 0.6644 0.4853 -0.3146
14 C :dyy -0.1117 -0.0202 1.0464 0.0656 0.6644 0.4853 -0.3146
15 C :dzz 0.1835 0.2561 -0.0000 -0.0999 0.8516 -0.8920 0.8635
16 C :dxx 0.1879 0.5023 0.6491 -0.0285 2.1581 -0.2716 -0.3427
17 C :dyy 0.1879 0.5023 -0.6491 -0.0285 2.1581 -0.2716 -0.3427
18 C :dzz 1.1952 -0.5416 -0.0000 -0.5079 2.0769 1.5839 -3.6029
19 C :fxxz -0.0223 -0.0141 -0.0003 0.0204 0.0010 0.0265 0.0997
20 C :fyyz -0.0223 -0.0141 0.0003 0.0204 0.0010 0.0265 0.0997
21 C :fzzz -0.0111 -0.0148 -0.0000 -0.0011 0.0083 0.0118 0.0817
22 C :fxxz -0.5545 -0.1955 0.0066 0.3453 -0.0429 0.3594 2.3594
23 C :fyyz -0.5545 -0.1955 -0.0066 0.3453 -0.0429 0.3594 2.3594
24 C :fzzz -0.3930 -0.3125 -0.0000 0.2861 -0.0465 0.4949 2.0939
25 C :g500 0.0049 0.0114 0.0974 -0.0033 -0.0071 -0.0401 0.0266
26 C :g500 0.0097 0.0229 0.0000 -0.0065 -0.0142 -0.0803 0.0532
27 C :g500 -0.0023 -0.0082 0.0976 0.0045 -0.0266 0.0338 -0.0536
28 C :g500 0.0049 0.0114 -0.0974 -0.0033 -0.0071 -0.0401 0.0266
29 C :g500 -0.0023 -0.0082 -0.0976 0.0045 -0.0266 0.0338 -0.0536
30 C :g500 0.0073 -0.0300 0.0000 -0.0031 -0.0205 0.0930 -0.1231
31 O :s 0.0370 0.0033 -0.0000 0.1303 0.0002 -0.0136 -0.0120
32 O :s -0.0327 -0.2364 -0.0000 0.1541 0.0169 -0.1653 -0.1544
33 O :s -0.1218 -0.1858 0.0000 -1.7169 0.0601 0.2588 -0.5093
34 O :s -0.6673 0.0645 -0.0000 -2.1512 0.1219 -0.2485 0.1131
35 O :s -2.9550 3.1288 -0.0000 16.2108 -1.5787 -4.7988 14.8292
36 O :pz -0.1534 0.5388 0.0000 0.0387 -0.1871 0.5912 -0.4242
37 O :pz 0.1041 0.1728 -0.0000 -0.1199 0.1047 -0.7512 0.9108
38 O :pz -0.1634 -0.8788 0.0000 0.2604 -0.4860 3.3699 -4.2013
39 O :pz 3.3395 -0.4474 0.0000 -3.5235 1.2673 -0.1246 -4.4367
40 O :dxx -0.0096 -0.0063 0.0040 -0.0541 0.0030 0.0030 -0.0079
41 O :dyy -0.0096 -0.0063 -0.0040 -0.0541 0.0030 0.0030 -0.0079
42 O :dzz -0.0223 0.0033 0.0000 -0.0479 -0.0055 0.0051 0.0250
43 O :dxx -0.0265 -0.0121 -0.0054 -0.1089 -0.0010 0.0191 -0.0291
44 O :dyy -0.0265 -0.0121 0.0054 -0.1089 -0.0010 0.0191 -0.0291
45 O :dzz 0.0619 -0.0261 0.0000 -0.1727 0.0277 0.0291 -0.1173
46 O :dxx -0.1089 -0.1809 0.0222 -1.6848 0.0773 0.1510 -0.4409
47 O :dyy -0.1089 -0.1809 -0.0222 -1.6848 0.0773 0.1510 -0.4409
48 O :dzz -0.5977 0.0571 0.0000 -1.4103 -0.0324 0.1794 0.1350
49 O :fxxz 0.0088 0.0012 -0.0009 -0.0019 0.0022 -0.0147 0.0149
50 O :fyyz 0.0088 0.0012 0.0009 -0.0019 0.0022 -0.0147 0.0149
52 O :fxxz 0.0771 0.0565 -0.0001 -0.0390 0.0331 -0.2955 0.3534
53 O :fyyz 0.0771 0.0565 0.0001 -0.0390 0.0331 -0.2955 0.3534
54 O :fzzz 0.1412 0.0435 -0.0000 -0.0787 0.0634 -0.3091 0.2365
55 O :g500 -0.0013 -0.0025 0.0011 -0.0194 0.0011 0.0029 -0.0064
56 O :g500 -0.0025 -0.0049 0.0000 -0.0387 0.0022 0.0057 -0.0128
57 O :g500 -0.0077 -0.0009 0.0012 -0.0363 0.0023 -0.0004 0.0033
58 O :g500 -0.0013 -0.0025 -0.0011 -0.0194 0.0011 0.0029 -0.0064
59 O :g500 -0.0077 -0.0009 -0.0012 -0.0363 0.0023 -0.0004 0.0033
60 O :g500 -0.0120 0.0021 0.0000 -0.0134 -0.0032 -0.0021 0.0205
Orbital 15
10 C :dxx 0.0585
11 C :dyy -0.0585
13 C :dxx -0.3324
14 C :dyy 0.3324
16 C :dxx 0.2474
17 C :dyy -0.2474
22 C :fxxz -0.0863
23 C :fyyz 0.0863
25 C :g500 0.0282
27 C :g500 0.0322
28 C :g500 -0.0282
29 C :g500 -0.0322
40 O :dxx -0.0387
41 O :dyy 0.0387
43 O :dxx 0.1176
44 O :dyy -0.1176
46 O :dxx -0.5164
47 O :dyy 0.5164
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :px -0.3915 -0.7119 -0.5547 0.2154 0.0903 1.1978 -0.1979
2 C :px 0.0004 -0.1150 1.0417 0.0897 0.1037 2.9364 0.1948
3 C :px 0.0460 0.5623 -4.7830 -0.4762 -0.3652 -12.4770 -1.3477
4 C :px 0.0261 -0.5776 1.9492 -0.8898 0.7461 1.2388 -0.3583
5 C :dxz -0.0064 0.0039 0.0046 0.0252 0.4121 -0.0520 -0.3918
6 C :dxz -0.0268 0.0070 -0.0418 -0.1442 -2.1226 0.3162 2.4789
7 C :dxz -0.0301 0.0095 0.0124 -0.2126 1.9143 -0.2385 -1.6242
8 C :fxxx -0.0004 -0.0043 0.0264 0.0028 0.0044 0.0666 0.0035
9 C :fxyy -0.0004 -0.0043 0.0264 0.0028 0.0044 0.0666 0.0035
10 C :fxzz -0.0030 -0.0028 0.0264 0.0006 -0.0018 0.0665 0.0059
11 C :fxxx -0.0027 -0.0627 0.4907 0.0547 0.0441 1.3460 0.0873
12 C :fxyy -0.0027 -0.0627 0.4907 0.0547 0.0441 1.3460 0.0873
13 C :fxzz -0.0093 -0.0597 0.4911 -0.0103 0.1374 1.3479 -0.0683
14 C :g500 0.0004 0.0008 0.0032 0.0164 0.1939 -0.0272 -0.2003
15 C :g500 0.0004 0.0008 0.0032 0.0164 0.1939 -0.0272 -0.2003
16 C :g500 -0.0008 0.0000 0.0028 0.0047 0.2062 -0.0277 -0.2399
17 O :px -0.8110 0.4618 0.0460 -0.6538 -0.1645 0.1198 -0.0448
18 O :px 0.0074 0.0943 -0.0148 1.2507 0.1286 -0.1974 0.0155
19 O :px -0.0037 -0.3629 0.0342 -4.7994 -0.4913 0.7286 -0.1536
20 O :px -0.0165 0.3251 -0.0371 2.4556 -1.2004 -0.0407 1.4259
21 O :dxz 0.0037 0.0015 0.0021 -0.0006 -0.0007 -0.0035 -0.0568
22 O :dxz 0.0065 0.0059 0.0099 0.0214 -0.0469 0.0180 0.1306
23 O :dxz 0.0245 0.0013 0.0141 -0.1327 0.1791 -0.0510 -1.4890
24 O :fxxx -0.0003 0.0019 0.0003 0.0214 0.0010 -0.0026 0.0041
25 O :fxyy -0.0003 0.0019 0.0003 0.0214 0.0010 -0.0026 0.0041
26 O :fxzz -0.0009 0.0011 0.0003 0.0172 0.0038 -0.0001 -0.0017
27 O :fxxx 0.0006 0.0415 -0.0007 0.5273 0.0513 -0.0736 0.0225
28 O :fxyy 0.0006 0.0415 -0.0007 0.5273 0.0513 -0.0736 0.0225
29 O :fxzz -0.0040 0.0426 -0.0062 0.5564 0.0202 -0.0727 0.1054
32 O :g500 0.0010 0.0002 0.0000 -0.0012 0.0034 -0.0028 -0.0124
Orbital 8 9 10 11
1 C :px -0.0924 -0.0000 -0.0080 1.0219
2 C :px 0.0978 0.0000 0.1410 -2.5243
3 C :px -0.6772 0.0000 -0.3845 11.6630
4 C :px -0.1421 0.0000 0.5519 -1.3189
5 C :dxz 0.7563 -0.0000 0.6001 0.0487
6 C :dxz -4.5766 0.0000 -3.7142 -0.2300
7 C :dxz 0.6543 -0.0000 1.0333 0.0013
8 C :fxxx 0.0081 0.0231 0.0074 -0.0945
9 C :fxyy 0.0081 -0.0693 0.0074 -0.0945
10 C :fxzz -0.0050 0.0000 -0.0374 -0.1028
11 C :fxxx 0.0818 -0.2142 -0.0859 -1.6981
12 C :fxyy 0.0818 0.6425 -0.0859 -1.6981
13 C :fxzz 0.0819 -0.0000 0.5560 -1.6736
14 C :g500 0.3906 -0.0009 0.3020 0.0219
15 C :g500 0.3906 0.0027 0.3020 0.0219
16 C :g500 0.3816 -0.0000 0.3373 0.0121
17 O :px 0.5679 0.0000 -0.3896 0.1078
18 O :px 2.7840 0.0000 -2.3966 0.5496
19 O :px -10.2432 -0.0000 8.6708 -1.9381
20 O :px 1.1137 0.0000 -1.4273 0.2422
21 O :dxz -0.0191 -0.0000 -0.0189 0.0003
22 O :dxz 0.0552 0.0000 0.0569 0.0246
23 O :dxz -0.6424 0.0000 0.0110 -0.1618
24 O :fxxx 0.0458 0.0011 -0.0402 0.0082
25 O :fxyy 0.0458 -0.0032 -0.0402 0.0082
26 O :fxzz 0.0387 0.0000 -0.0279 0.0020
27 O :fxxx 1.1800 -0.0100 -0.9980 0.2134
28 O :fxyy 1.1800 0.0301 -0.9980 0.2134
29 O :fxzz 1.1995 0.0000 -1.1630 0.2564
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :py -0.3915 -0.7119 -0.5547 0.2154 0.0903 1.1978 -0.1979
2 C :py 0.0004 -0.1150 1.0417 0.0897 0.1037 2.9364 0.1948
3 C :py 0.0460 0.5623 -4.7830 -0.4762 -0.3652 -12.4770 -1.3477
4 C :py 0.0261 -0.5776 1.9492 -0.8898 0.7461 1.2388 -0.3583
5 C :dyz -0.0064 0.0039 0.0046 0.0252 0.4121 -0.0520 -0.3918
6 C :dyz -0.0268 0.0070 -0.0418 -0.1442 -2.1226 0.3162 2.4789
7 C :dyz -0.0301 0.0095 0.0124 -0.2126 1.9143 -0.2385 -1.6242
8 C :fxxy -0.0004 -0.0043 0.0264 0.0028 0.0044 0.0666 0.0035
9 C :fyyy -0.0004 -0.0043 0.0264 0.0028 0.0044 0.0666 0.0035
10 C :fyzz -0.0030 -0.0028 0.0264 0.0006 -0.0018 0.0665 0.0059
11 C :fxxy -0.0027 -0.0627 0.4907 0.0547 0.0441 1.3460 0.0873
12 C :fyyy -0.0027 -0.0627 0.4907 0.0547 0.0441 1.3460 0.0873
13 C :fyzz -0.0093 -0.0597 0.4911 -0.0103 0.1374 1.3479 -0.0683
14 C :g500 0.0004 0.0008 0.0032 0.0164 0.1939 -0.0272 -0.2003
15 C :g500 0.0004 0.0008 0.0032 0.0164 0.1939 -0.0272 -0.2003
16 C :g500 -0.0008 0.0000 0.0028 0.0047 0.2062 -0.0277 -0.2399
17 O :py -0.8110 0.4618 0.0460 -0.6538 -0.1645 0.1198 -0.0448
18 O :py 0.0074 0.0943 -0.0148 1.2507 0.1286 -0.1974 0.0155
19 O :py -0.0037 -0.3629 0.0342 -4.7994 -0.4913 0.7286 -0.1536
20 O :py -0.0165 0.3251 -0.0371 2.4556 -1.2004 -0.0407 1.4259
21 O :dyz 0.0037 0.0015 0.0021 -0.0006 -0.0007 -0.0035 -0.0568
22 O :dyz 0.0065 0.0059 0.0099 0.0214 -0.0469 0.0180 0.1306
23 O :dyz 0.0245 0.0013 0.0141 -0.1327 0.1791 -0.0510 -1.4890
24 O :fxxy -0.0003 0.0019 0.0003 0.0214 0.0010 -0.0026 0.0041
25 O :fyyy -0.0003 0.0019 0.0003 0.0214 0.0010 -0.0026 0.0041
26 O :fyzz -0.0009 0.0011 0.0003 0.0172 0.0038 -0.0001 -0.0017
27 O :fxxy 0.0006 0.0415 -0.0007 0.5273 0.0513 -0.0736 0.0225
28 O :fyyy 0.0006 0.0415 -0.0007 0.5273 0.0513 -0.0736 0.0225
29 O :fyzz -0.0040 0.0426 -0.0062 0.5564 0.0202 -0.0727 0.1054
32 O :g500 0.0010 0.0002 0.0000 -0.0012 0.0034 -0.0028 -0.0124
Orbital 8 9 10 11
1 C :py -0.0924 -0.0000 -0.0080 1.0219
2 C :py 0.0978 -0.0000 0.1410 -2.5243
3 C :py -0.6772 0.0000 -0.3845 11.6630
4 C :py -0.1421 0.0000 0.5519 -1.3189
5 C :dyz 0.7563 -0.0000 0.6001 0.0487
6 C :dyz -4.5766 0.0000 -3.7142 -0.2300
7 C :dyz 0.6543 -0.0000 1.0333 0.0013
8 C :fxxy 0.0081 -0.0693 0.0074 -0.0945
9 C :fyyy 0.0081 0.0231 0.0074 -0.0945
10 C :fyzz -0.0050 0.0000 -0.0374 -0.1028
11 C :fxxy 0.0818 0.6425 -0.0859 -1.6981
12 C :fyyy 0.0818 -0.2142 -0.0859 -1.6981
13 C :fyzz 0.0819 -0.0000 0.5560 -1.6736
14 C :g500 0.3906 0.0027 0.3020 0.0219
15 C :g500 0.3906 -0.0009 0.3020 0.0219
16 C :g500 0.3816 -0.0000 0.3373 0.0121
17 O :py 0.5679 -0.0000 -0.3896 0.1078
18 O :py 2.7840 0.0000 -2.3966 0.5496
19 O :py -10.2432 -0.0000 8.6708 -1.9381
20 O :py 1.1137 0.0000 -1.4273 0.2422
21 O :dyz -0.0191 -0.0000 -0.0189 0.0003
22 O :dyz 0.0552 0.0000 0.0569 0.0246
23 O :dyz -0.6424 0.0000 0.0110 -0.1618
24 O :fxxy 0.0458 -0.0032 -0.0402 0.0082
25 O :fyyy 0.0458 0.0011 -0.0402 0.0082
26 O :fyzz 0.0387 0.0000 -0.0279 0.0020
27 O :fxxy 1.1800 0.0301 -0.9980 0.2134
28 O :fyyy 1.1800 -0.0100 -0.9980 0.2134
29 O :fyzz 1.1995 0.0000 -1.1630 0.2564
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :dxy -0.4046 -0.1171 -1.1558 0.0813 -1.2598 2.3774 -0.1464
2 C :dxy 2.0927 0.6649 6.9658 -0.4826 5.5081 -10.9551 0.6317
3 C :dxy -1.2982 -0.4948 -1.1971 0.2944 -0.5184 0.9451 -0.2726
4 C :fxyz 0.0007 -0.0196 0.0021 -0.1109 0.0551 0.0525 -0.0155
5 C :fxyz -0.0132 0.1727 0.0245 1.1418 -0.3568 -0.2792 -0.2773
6 C :g500 -0.1947 -0.0564 -0.5952 0.0411 -0.6192 1.1267 -0.0681
7 C :g500 -0.1947 -0.0564 -0.5952 0.0411 -0.6192 1.1267 -0.0681
8 C :g500 -0.1951 -0.0643 -0.5977 0.0448 -0.5101 1.2254 -0.0882
9 O :dxy -0.0080 0.0775 -0.0107 -0.0160 -0.0153 0.0020 -0.0236
10 O :dxy 0.0108 -0.2352 0.0549 0.0411 0.3579 0.1188 -0.9006
11 O :dxy -0.0443 1.0328 -0.0797 -0.6784 -0.0487 0.0412 0.9072
12 O :fxyz 0.0019 -0.0014 0.0029 -0.0022 0.0636 0.0415 0.0359
13 O :fxyz 0.0002 0.0022 -0.0343 -0.0190 -0.7976 -0.5885 -0.4471
14 O :g500 -0.0021 0.0142 -0.0035 0.0036 0.0011 0.0046 -0.0393
15 O :g500 -0.0021 0.0142 -0.0035 0.0036 0.0011 0.0046 -0.0393
16 O :g500 -0.0024 0.0140 -0.0017 -0.0069 -0.0022 0.0060 -0.0451
Orbital 8 9 10
1 C :dxy -0.0000 0.2791 0.0417
2 C :dxy 0.0000 -1.3836 -0.1928
3 C :dxy -0.0000 0.0032 -0.0763
4 C :fxyz 0.0000 -0.2312 1.1677
5 C :fxyz -0.0000 -0.2493 -0.7176
6 C :g500 -0.2886 0.2441 0.0498
7 C :g500 0.2886 0.2441 0.0498
8 C :g500 0.0000 -0.5420 -0.1909
9 O :dxy -0.0000 0.0409 -0.0339
10 O :dxy 0.0000 -0.0142 0.0853
11 O :dxy 0.0000 0.2792 0.2808
12 O :fxyz 0.0000 0.0442 0.0031
13 O :fxyz 0.0000 -0.6530 -0.1883
14 O :g500 -0.0033 0.0252 -0.0210
15 O :g500 0.0033 0.0252 -0.0210
16 O :g500 0.0000 -0.0489 0.0236
Total CPU time used in SIRIUS : 2.63 seconds
Total wall time used in SIRIUS : 0.95 seconds
Date and time (Linux) : Wed Jan 22 15:50:50 2020
Host name : nazare066.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 -20.6640
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.4410
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 : -113.1235610659943234
Iter. 1: Coupled cluster CC2 energy : -113.1216023955166321
Iter. 2: Coupled cluster CC2 energy : -113.1360551817336386
Iter. 3: Coupled cluster CC2 energy : -113.1444648732815637
Iter. 4: Coupled cluster CC2 energy : -113.1441930494691661
Iter. 5: Coupled cluster CC2 energy : -113.1440382251529115
Iter. 6: Coupled cluster CC2 energy : -113.1440910723450770
Iter. 7: Coupled cluster CC2 energy : -113.1440927163130112
Iter. 8: Coupled cluster CC2 energy : -113.1440882208264469
Iter. 9: Coupled cluster CC2 energy : -113.1440882425020931
Iter. 10: Coupled cluster CC2 energy : -113.1440883395324022
Iter. 11: Coupled cluster CC2 energy : -113.1440883631413783
Iter. 12: Coupled cluster CC2 energy : -113.1440883950306784
Iter. 13: Coupled cluster CC2 energy : -113.1440883947016545
CC2 energy converged to within 0.10D-07 is -113.144088394702
Final 2-norm of the CC vector function: 1.46755349D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.7069921778
Total MP2 energy: -113.1235610660
Total CC2 energy: -113.1440883947
+--------------------------------------------+
! 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.197
Start vector guessed from diagonal
... selected element no.166
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 0.2795012095 7.6056147989
2 0.3640319252 9.9058125826
3 0.4834938931 13.1565380885
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.864587185198943
@@ 1 2 -112.780056469455900
@@ 1 3 -112.660594501596549
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7198 %
Double Excitation Contribution : 5.2802 %
||T1||/||T2|| : 4.2354
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 | | -0.663041 |
| 3 3 | 1 1 | 197 | | 0.663041 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | 0.091691 |
| 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | 0.052862 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.091691 |
| 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | -0.052862 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9496
Printed all single excitations greater than 0.194648
Printed all double excitations greater than 0.045957
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2225 %
Double Excitation Contribution : 8.7775 %
||T1||/||T2|| : 3.2238
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 4 3 | 114 | | 0.213118 |
| 2 2 | 1 1 | 166 | | 0.610302 |
| 3 3 | 1 1 | 197 | | 0.610302 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.098696 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.163543 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.098696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9146
Printed all single excitations greater than 0.191021
Printed all double excitations greater than 0.059254
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.1565 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3838 %
Double Excitation Contribution : 5.6162 %
||T1||/||T2|| : 4.0995
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 | | 0.806134 |
| 1 1 | 2 3 | 112 | | 0.472249 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 166 56 | 13751 | 0.080069 |
| 3 1 3 1 | 1 1 1 2 | 197 56 | 19362 | 0.080069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9411
Printed all single excitations greater than 0.194303
Printed all double excitations greater than 0.047397
--------------------------
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.197
Start vector guessed from diagonal
... selected element no.166
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 0.2173530452 5.9144772217
2 0.2448647683 6.6631092900
3 0.4409856545 11.9998300743
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.926735349518694
@@ 1 2 -112.899223626390068
@@ 1 3 -112.703102740251353
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6287 %
Double Excitation Contribution (+/-): 0.7759 % / 0.5955 %
||T1||/||T2|| : 8.4807
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 | | 0.670163 |
| 3 3 | 1 1 | 197 | | 0.670163 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.062270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9498
Printed all single excitations greater than 0.198624
Printed all double excitations greater than 0.023421
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4049 %
Double Excitation Contribution (+/-): 0.3167 % / 1.2785 %
||T1||/||T2|| : 7.8544
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 | | -0.672768 |
| 3 3 | 1 1 | 197 | | 0.672768 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | 0.072754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.198398
Printed all double excitations greater than 0.025260
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3212 %
Double Excitation Contribution (+/-): 0.5590 % / 1.1198 %
||T1||/||T2|| : 7.6529
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 | | 0.883916 |
| 1 1 | 2 3 | 112 | | 0.325205 |
| 1 1 | 4 3 | 114 | | -0.270080 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 166 56 | (+) 13751 | 0.031126 |
| 2 1 2 1 | 1 1 1 2 | 166 56 | (-) 13751 | 0.039672 |
| 3 1 3 1 | 1 1 1 2 | 197 56 | (+) 19362 | 0.031126 |
| 3 1 3 1 | 1 1 1 2 | 197 56 | (-) 19362 | 0.039672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.198314
Printed all double excitations greater than 0.025914
*******************************************************************************
--------------------------
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 0.2576367270 7.0106519653
2 0.4600084460 12.5174665647
3 0.4945630598 13.4577454353
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.886451667692029
@@ 2 2 -112.684079948673954
@@ 2 3 -112.649525334938957
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8556 %
Double Excitation Contribution : 5.1444 %
||T1||/||T2|| : 4.2940
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 | | 0.930042 |
| 2 1 | 2 3 | 64 | | 0.216167 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.088468 |
| 1 1 2 1 | 6 44 1 1 | 99 44 | 7151 | -0.064116 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.106204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.194788
Printed all double excitations greater than 0.045363
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0997 %
Double Excitation Contribution : 9.9003 %
||T1||/||T2|| : 3.0167
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 | | 0.885721 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 32 3 2 | 84 87 | 14188 | -0.072340 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.128136 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.161397 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9123
Printed all single excitations greater than 0.189842
Printed all double excitations greater than 0.062929
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4577 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4260 %
Double Excitation Contribution : 6.5740 %
||T1||/||T2|| : 3.7698
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 | | 0.929521 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 20 3 3 | 69 130 | 21225 | 0.051295 |
| 1 1 2 1 | 28 20 1 3 | 121 130 | 21277 | -0.135467 |
| 1 1 2 1 | 30 20 1 3 | 123 130 | 21279 | 0.066731 |
| 4 1 3 1 | 4 20 1 3 | 152 130 | 21308 | -0.112667 |
| 4 1 3 1 | 6 20 1 3 | 154 130 | 21310 | 0.054956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.193314
Printed all double excitations greater than 0.051280
*******************************************************************************
--------------------------
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 0.1945875294 5.2949960242
2 0.3853826206 10.4867945558
3 0.4796746301 13.0526106563
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.949500865328403
@@ 2 2 -112.758705774146819
@@ 2 3 -112.664413764568081
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9727 %
Double Excitation Contribution (+/-): 0.2969 % / 0.7305 %
||T1||/||T2|| : 9.8152
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.946663 |
| 2 1 | 2 3 | 64 | | 0.262970 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.027192 |
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.035680 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | -0.027089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198970
Printed all double excitations greater than 0.020272
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4859 %
Double Excitation Contribution (+/-): 0.6982 % / 1.8160 %
||T1||/||T2|| : 6.2270
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 | | 0.934863 |
| 2 1 | 2 2 | 33 | | 0.266280 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | -0.034635 |
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.035873 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | 0.041478 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.055559 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | -0.042562 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | 0.037945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.197470
Printed all double excitations greater than 0.031712
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0790 %
Double Excitation Contribution (+/-): 0.5593 % / 1.3618 %
||T1||/||T2|| : 7.1453
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 | | 0.886595 |
| 1 2 | 2 1 | 95 | | 0.357117 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 28 20 1 3 | 121 130 | (-) 21277 | 0.056692 |
| 4 1 3 1 | 4 20 1 3 | 152 130 | (+) 21308 | -0.044303 |
| 4 1 3 1 | 4 20 1 3 | 152 130 | (-) 21308 | 0.050659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.198070
Printed all double excitations greater than 0.027720
*******************************************************************************
--------------------------
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 0.2576367270 7.0106519653
2 0.4600084460 12.5174665647
3 0.4945630598 13.4577454353
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.886451667692043
@@ 3 2 -112.684079948673968
@@ 3 3 -112.649525334938957
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8556 %
Double Excitation Contribution : 5.1444 %
||T1||/||T2|| : 4.2940
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 | | 0.930042 |
| 3 1 | 2 3 | 64 | | 0.216167 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.106204 |
| 4 1 2 1 | 6 44 1 1 | 99 44 | 7151 | -0.064116 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.088468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.194788
Printed all double excitations greater than 0.045363
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0997 %
Double Excitation Contribution : 9.9003 %
||T1||/||T2|| : 3.0167
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 | | 0.885721 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 32 3 2 | 84 87 | 14188 | -0.072340 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.161397 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.128136 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9123
Printed all single excitations greater than 0.189842
Printed all double excitations greater than 0.062929
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4577 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4260 %
Double Excitation Contribution : 6.5740 %
||T1||/||T2|| : 3.7698
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 | | 0.929521 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 31 42 3 3 | 93 152 | 24857 | 0.051295 |
| 3 1 1 1 | 12 43 1 3 | 12 153 | 24940 | -0.135467 |
| 3 1 1 1 | 14 43 1 3 | 14 153 | 24942 | 0.066731 |
| 1 1 3 1 | 36 42 1 3 | 145 152 | 24909 | -0.112667 |
| 1 1 3 1 | 38 42 1 3 | 147 152 | 24911 | 0.054956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.193314
Printed all double excitations greater than 0.051280
*******************************************************************************
--------------------------
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 0.1945875294 5.2949960242
2 0.3853826206 10.4867945558
3 0.4796746301 13.0526106563
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.949500865328417
@@ 3 2 -112.758705774146833
@@ 3 3 -112.664413764568081
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9727 %
Double Excitation Contribution (+/-): 0.2969 % / 0.7305 %
||T1||/||T2|| : 9.8152
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.946663 |
| 3 1 | 2 3 | 64 | | 0.262970 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.027089 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.035680 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.027192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198970
Printed all double excitations greater than 0.020272
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4859 %
Double Excitation Contribution (+/-): 0.6982 % / 1.8160 %
||T1||/||T2|| : 6.2270
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 | | 0.934863 |
| 3 1 | 2 2 | 33 | | 0.266280 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.037945 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.042562 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | 0.035873 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.055559 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | -0.041478 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | 0.034635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.197470
Printed all double excitations greater than 0.031712
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0790 %
Double Excitation Contribution (+/-): 0.5593 % / 1.3618 %
||T1||/||T2|| : 7.1453
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 | | 0.886595 |
| 1 3 | 2 1 | 111 | | 0.357117 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 43 1 3 | 12 153 | (-) 24940 | 0.056692 |
| 1 1 3 1 | 36 42 1 3 | 145 152 | (-) 24909 | 0.050659 |
| 3 1 2 2 | 22 26 1 1 | 70 119 | (+) 50278 | 0.044303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.198070
Printed all double excitations greater than 0.027720
*******************************************************************************
--------------------------
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 0.2684387497 7.3045899541
2 0.2795013334 7.6056181714
3 0.5711159860 15.5408565232
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.875649645032155
@@ 4 2 -112.864587061261119
@@ 4 3 -112.572972408713383
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0429 %
Double Excitation Contribution : 5.9571 %
||T1||/||T2|| : 3.9732
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 | | -0.659826 |
| 3 2 | 1 1 | 49 | | 0.659836 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.081707 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.081705 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.081707 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.081705 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9473
Printed all single excitations greater than 0.193951
Printed all double excitations greater than 0.048814
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0157 %
Double Excitation Contribution : 6.9843 %
||T1||/||T2|| : 3.6494
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 | | 0.657051 |
| 3 2 | 1 1 | 49 | | 0.657049 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.094387 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.087346 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.087347 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.094386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9468
Printed all single excitations greater than 0.192889
Printed all double excitations greater than 0.052856
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0127 %
Double Excitation Contribution : 7.9873 %
||T1||/||T2|| : 3.3941
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 | | 0.648930 |
| 3 2 | 2 1 | 50 | | 0.648899 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | -0.105390 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | -0.098319 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | -0.098321 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | -0.105392 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9401
Printed all single excitations greater than 0.191846
Printed all double excitations greater than 0.056524
*******************************************************************************
--------------------------
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 0.2448632342 6.6630675453
2 0.2671734265 7.2701587590
3 0.5710751611 15.5397456209
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.899225160480782
@@ 4 2 -112.876914968208780
@@ 4 3 -112.573013233623271
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4047 %
Double Excitation Contribution (+/-): 0.3167 % / 1.2785 %
||T1||/||T2|| : 7.8540
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 | | 0.672774 |
| 3 2 | 1 1 | 49 | | 0.672766 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.038166 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.034588 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.034588 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.038166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.198398
Printed all double excitations greater than 0.025261
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0424 %
Double Excitation Contribution (+/-): 0.3531 % / 1.6044 %
||T1||/||T2|| : 7.0769
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 | | -0.673913 |
| 3 2 | 1 1 | 49 | | 0.673916 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.045243 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.038039 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.038040 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.045241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.198033
Printed all double excitations greater than 0.027983
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3598 %
Double Excitation Contribution (+/-): 0.7096 % / 1.9305 %
||T1||/||T2|| : 6.0726
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 | | 0.668876 |
| 3 2 | 2 1 | 50 | | 0.668586 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | 0.052532 |
| 2 1 3 1 | 15 46 1 2 | 94 101 | (+) 37990 | 0.037909 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | 0.048881 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | (+) 45222 | -0.037927 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | 0.048903 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | 0.052555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9527
Printed all single excitations greater than 0.197342
Printed all double excitations greater than 0.032497
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 : -113.1440883947016545
Iter. 1: Coupled cluster CCSD energy : -113.0894927588965544
Iter. 2: Coupled cluster CCSD energy : -113.1064305245181316
Iter. 3: Coupled cluster CCSD energy : -113.1118662333989278
Iter. 4: Coupled cluster CCSD energy : -113.1121079407087109
Iter. 5: Coupled cluster CCSD energy : -113.1120669995526384
Iter. 6: Coupled cluster CCSD energy : -113.1119382881684174
Iter. 7: Coupled cluster CCSD energy : -113.1118837405242914
Iter. 8: Coupled cluster CCSD energy : -113.1118804506134126
Iter. 9: Coupled cluster CCSD energy : -113.1118763234310336
Iter. 10: Coupled cluster CCSD energy : -113.1118771994378136
Iter. 11: Coupled cluster CCSD energy : -113.1118764755540269
Iter. 12: Coupled cluster CCSD energy : -113.1118764298739592
Iter. 13: Coupled cluster CCSD energy : -113.1118763998276364
Iter. 14: Coupled cluster CCSD energy : -113.1118764063512003
CCSD energy converged to within 0.10D-07 is -113.111876406351
Final 2-norm of the CC vector function: 1.67995725D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.7069921778
Total RSTAR energy: -113.1440883947
Total CCSD energy: -113.1118764064
+--------------------------------------------+
! 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 0.2519776753 6.8566613362
2 0.3882949307 10.5660425453
3 0.4945450108 13.4572542970
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.859898731002573
@@ 1 2 -112.723581475677960
@@ 1 3 -112.617331395588096
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8967 %
Double Excitation Contribution : 7.1033 %
||T1||/||T2|| : 3.6164
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 | | -0.655686 |
| 3 3 | 1 1 | 197 | | 0.655686 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | 0.110109 |
| 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | 0.062869 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.110109 |
| 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | -0.062869 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9445
Printed all single excitations greater than 0.192766
Printed all double excitations greater than 0.053304
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1900 %
Double Excitation Contribution : 7.8100 %
||T1||/||T2|| : 3.4357
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 | | -0.224708 |
| 1 1 | 4 3 | 114 | | 0.255783 |
| 2 2 | 1 1 | 166 | | 0.597221 |
| 3 3 | 1 1 | 197 | | 0.597221 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.100078 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.105194 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.100078 |
| 2 3 3 2 | 1 1 1 1 | 80 49 | 56147 | -0.059873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9295
Printed all single excitations greater than 0.192031
Printed all double excitations greater than 0.055893
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1862 %
Double Excitation Contribution : 6.8138 %
||T1||/||T2|| : 3.6981
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 | | 0.852112 |
| 1 1 | 2 3 | 112 | | 0.301744 |
| 2 2 | 1 1 | 166 | | 0.208547 |
| 3 3 | 1 1 | 197 | | 0.208547 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | 0.056944 |
| 2 1 2 1 | 1 1 1 2 | 166 56 | 13751 | 0.071877 |
| 3 1 3 1 | 1 1 1 2 | 197 56 | 19362 | 0.071877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.193066
Printed all double excitations greater than 0.052206
--------------------------
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 0.1941373125 5.2827449987
2 0.2234378343 6.0800527564
3 0.4462810719 12.1439257134
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.917739093895563
@@ 1 2 -112.888438572044763
@@ 1 3 -112.665595334439161
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7079 %
Double Excitation Contribution (+/-): 0.6218 % / 0.6704 %
||T1||/||T2|| : 8.7402
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 | | 0.669968 |
| 3 3 | 1 1 | 197 | | 0.669968 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.053970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9490
Printed all single excitations greater than 0.198704
Printed all double excitations greater than 0.022735
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0801 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3877 %
Double Excitation Contribution (+/-): 0.2083 % / 1.4040 %
||T1||/||T2|| : 7.8118
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 | | -0.672334 |
| 3 3 | 1 1 | 197 | | 0.672334 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | 0.074091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.198381
Printed all double excitations greater than 0.025395
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1789 %
Double Excitation Contribution (+/-): 0.3361 % / 1.4850 %
||T1||/||T2|| : 7.3424
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 | | 0.837716 |
| 1 1 | 2 3 | 112 | | 0.399987 |
| 1 1 | 4 3 | 114 | | -0.312239 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 166 56 | (-) 13751 | 0.033239 |
| 3 1 3 1 | 1 1 1 2 | 197 56 | (-) 19362 | 0.033239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.198171
Printed all double excitations greater than 0.026990
*******************************************************************************
--------------------------
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 0.2532784030 6.8920559358
2 0.4463213279 12.1450211336
3 0.4893217371 13.3151217911
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.858598003361919
@@ 2 2 -112.665555078488495
@@ 2 3 -112.622554669228535
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6377 %
Double Excitation Contribution : 5.3623 %
||T1||/||T2|| : 4.2010
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 | | 0.928751 |
| 2 1 | 2 3 | 64 | | 0.223890 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.070755 |
| 1 1 2 1 | 6 44 1 1 | 99 44 | 7151 | -0.063897 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.104416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.194564
Printed all double excitations greater than 0.046313
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.0227 %
Double Excitation Contribution : 22.9773 %
||T1||/||T2|| : 1.8309
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 | | 0.819188 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.157013 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.325344 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | 0.175597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9124
Printed all single excitations greater than 0.175525
Printed all double excitations greater than 0.095869
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9118 %
Double Excitation Contribution : 7.0882 %
||T1||/||T2|| : 3.6205
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 | | 0.896155 |
| 1 2 | 2 1 | 95 | | 0.288779 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.056868 |
| 1 1 2 1 | 28 20 1 3 | 121 130 | 21277 | -0.128691 |
| 1 1 2 1 | 30 20 1 3 | 123 130 | 21279 | 0.070728 |
| 4 1 3 1 | 4 20 1 3 | 152 130 | 21308 | -0.078154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.192781
Printed all double excitations greater than 0.053247
*******************************************************************************
--------------------------
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 0.1864511777 5.0735946339
2 0.3824210628 10.4062064693
3 0.4695152402 12.7761595947
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.925425228610720
@@ 2 2 -112.729455343571999
@@ 2 3 -112.642361166106937
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8502 %
Double Excitation Contribution (+/-): 0.2040 % / 0.9458 %
||T1||/||T2|| : 9.2720
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 | | 0.943107 |
| 2 1 | 2 3 | 64 | | 0.271232 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.035106 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.025026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.198847
Printed all double excitations greater than 0.021446
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1040 %
Double Excitation Contribution (+/-): 0.3849 % / 2.5112 %
||T1||/||T2|| : 5.7905
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 | | 0.929318 |
| 2 1 | 2 2 | 33 | | 0.261612 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 32 3 2 | 84 87 | (-) 14188 | 0.034950 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | 0.036991 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.079778 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | 0.039789 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.061136 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.197083
Printed all double excitations greater than 0.034036
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1718 %
Double Excitation Contribution (+/-): 0.2897 % / 1.5384 %
||T1||/||T2|| : 7.3280
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 | | 0.830325 |
| 1 2 | 2 1 | 95 | | 0.453316 |
| 1 2 | 4 1 | 97 | | -0.232844 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 22 1 3 | 20 132 | (-) 21504 | 0.027985 |
| 1 1 2 1 | 28 20 1 3 | 121 130 | (-) 21277 | 0.053838 |
| 4 1 3 1 | 4 20 1 3 | 152 130 | (-) 21308 | 0.036166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.198163
Printed all double excitations greater than 0.027042
*******************************************************************************
--------------------------
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 0.2532784030 6.8920559358
2 0.4463213279 12.1450211336
3 0.4893217371 13.3151217911
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.858598003361934
@@ 3 2 -112.665555078488509
@@ 3 3 -112.622554669228535
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6377 %
Double Excitation Contribution : 5.3623 %
||T1||/||T2|| : 4.2010
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 | | 0.928751 |
| 3 1 | 2 3 | 64 | | 0.223890 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.104416 |
| 4 1 2 1 | 6 44 1 1 | 99 44 | 7151 | -0.063897 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.070755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.194564
Printed all double excitations greater than 0.046313
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.0227 %
Double Excitation Contribution : 22.9773 %
||T1||/||T2|| : 1.8309
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 | | 0.819188 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.325344 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.157013 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | 0.175597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9124
Printed all single excitations greater than 0.175525
Printed all double excitations greater than 0.095869
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9118 %
Double Excitation Contribution : 7.0882 %
||T1||/||T2|| : 3.6205
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 | | 0.896155 |
| 1 3 | 2 1 | 111 | | 0.288779 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.056868 |
| 3 1 1 1 | 12 43 1 3 | 12 153 | 24940 | -0.128691 |
| 3 1 1 1 | 14 43 1 3 | 14 153 | 24942 | 0.070728 |
| 1 1 3 1 | 36 42 1 3 | 145 152 | 24909 | -0.078154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.192781
Printed all double excitations greater than 0.053247
*******************************************************************************
--------------------------
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 0.1864511777 5.0735946339
2 0.3824210628 10.4062064693
3 0.4695152402 12.7761595947
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.925425228610735
@@ 3 2 -112.729455343572013
@@ 3 3 -112.642361166106923
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8502 %
Double Excitation Contribution (+/-): 0.2040 % / 0.9458 %
||T1||/||T2|| : 9.2720
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 | | 0.943107 |
| 3 1 | 2 3 | 64 | | 0.271232 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.035106 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.025026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.198847
Printed all double excitations greater than 0.021446
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1040 %
Double Excitation Contribution (+/-): 0.3849 % / 2.5112 %
||T1||/||T2|| : 5.7905
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 | | 0.929318 |
| 3 1 | 2 2 | 33 | | 0.261612 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.039789 |
| 3 1 1 1 | 22 32 3 2 | 84 87 | (-) 14188 | 0.034950 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.079778 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | -0.036991 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.061136 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.197083
Printed all double excitations greater than 0.034036
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1718 %
Double Excitation Contribution (+/-): 0.2897 % / 1.5384 %
||T1||/||T2|| : 7.3280
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 | | 0.830325 |
| 1 3 | 2 1 | 111 | | 0.453316 |
| 1 3 | 4 1 | 113 | | -0.232844 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 43 1 3 | 12 153 | (-) 24940 | 0.053838 |
| 3 1 1 1 | 13 44 3 3 | 75 154 | (-) 25167 | 0.027985 |
| 1 1 3 1 | 36 42 1 3 | 145 152 | (-) 24909 | 0.036166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.198163
Printed all double excitations greater than 0.027042
*******************************************************************************
--------------------------
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 0.2478350041 6.7439335169
2 0.2519772499 6.8566497605
3 0.5714864470 15.5509372811
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.864041402264391
@@ 4 2 -112.859899156402335
@@ 4 3 -112.540389959316002
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1038 %
Double Excitation Contribution : 6.8962 %
||T1||/||T2|| : 3.6743
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 | | -0.656026 |
| 3 2 | 1 1 | 49 | | 0.656026 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.090923 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.090923 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.090923 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.090923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9454
Printed all single excitations greater than 0.192981
Printed all double excitations greater than 0.052521
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8566 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5003 %
Double Excitation Contribution : 9.4997 %
||T1||/||T2|| : 3.0865
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 | | 0.647176 |
| 3 2 | 1 1 | 49 | | 0.647176 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.114472 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.102892 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.102892 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.114472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9408
Printed all single excitations greater than 0.190263
Printed all double excitations greater than 0.061643
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2071 %
Double Excitation Contribution : 7.7929 %
||T1||/||T2|| : 3.4398
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 | | 0.648910 |
| 3 2 | 2 1 | 50 | | 0.648884 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | -0.096203 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | -0.073167 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | -0.073170 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | -0.096207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9335
Printed all single excitations greater than 0.192049
Printed all double excitations greater than 0.055831
*******************************************************************************
--------------------------
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 0.2234385272 6.0800716110
2 0.2415710027 6.5734813687
3 0.5699959731 15.5103794226
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.888437879150146
@@ 4 2 -112.870305403643840
@@ 4 3 -112.541880433235008
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0801 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3877 %
Double Excitation Contribution (+/-): 0.2083 % / 1.4040 %
||T1||/||T2|| : 7.8118
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 | | 0.672336 |
| 3 2 | 1 1 | 49 | | 0.672336 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.041837 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.032255 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.032255 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.041837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.198381
Printed all double excitations greater than 0.025395
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6849 %
Double Excitation Contribution (+/-): 0.2152 % / 2.0999 %
||T1||/||T2|| : 6.4958
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 | | -0.672153 |
| 3 2 | 1 1 | 49 | | 0.672153 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.053943 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.038063 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.038063 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.053943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.197671
Printed all double excitations greater than 0.030431
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6678 %
Double Excitation Contribution (+/-): 0.3239 % / 2.0083 %
||T1||/||T2|| : 6.4713
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 | | 0.669378 |
| 3 2 | 2 1 | 50 | | 0.669138 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | 0.048068 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | 0.039269 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | 0.039284 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | 0.048085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9505
Printed all single excitations greater than 0.197654
Printed all double excitations greater than 0.030543
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 : -113.1118764063512003
Iter. 1: Coupled cluster CC3 energy : -113.1458690723789289
Iter. 2: Coupled cluster CC3 energy : -113.1419942817278610
Iter. 3: Coupled cluster CC3 energy : -113.1431331192533776
Iter. 4: Coupled cluster CC3 energy : -113.1437220483440740
Iter. 5: Coupled cluster CC3 energy : -113.1436884173031814
Iter. 6: Coupled cluster CC3 energy : -113.1437116942019543
Iter. 7: Coupled cluster CC3 energy : -113.1437176988776372
Iter. 8: Coupled cluster CC3 energy : -113.1437170947730380
Iter. 9: Coupled cluster CC3 energy : -113.1437171652011529
Iter. 10: Coupled cluster CC3 energy : -113.1437171239196999
Iter. 11: Coupled cluster CC3 energy : -113.1437171410987332
Iter. 12: Coupled cluster CC3 energy : -113.1437171618203053
Iter. 13: Coupled cluster CC3 energy : -113.1437171600559282
CC3 energy converged to within 0.10D-07 is -113.143717160056
Final 2-norm of the CC vector function: 4.52725222D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.7069921778
Total RSTAR energy: -113.1118764064
Total CC3 energy: -113.1437171601
+--------------------------------------------+
! 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= 0.494545
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2555291097 6.9533007813
2 0.3828755251 10.4185730193
3 0.4791548855 13.0384676854
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.888188050340162
@@ 1 2 -112.760841634911316
@@ 1 3 -112.664562274557142
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3184 %
Double Excitation Contribution : 9.6816 %
||T1||/||T2|| : 3.0543
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 | | -0.647047 |
| 3 3 | 1 1 | 197 | | 0.647047 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | 0.135928 |
| 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | 0.082490 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.135928 |
| 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | -0.082490 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9423
Printed all single excitations greater than 0.190072
Printed all double excitations greater than 0.062231
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.9808 %
Double Excitation Contribution : 14.0192 %
||T1||/||T2|| : 2.4765
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 | | -0.265290 |
| 1 1 | 4 3 | 114 | | 0.247096 |
| 2 2 | 1 1 | 166 | | 0.564055 |
| 3 3 | 1 1 | 197 | | 0.564055 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.140489 |
| 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | -0.076562 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.165499 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.140489 |
| 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | -0.076562 |
| 2 3 3 2 | 1 1 1 1 | 80 49 | 56147 | -0.089605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9243
Printed all single excitations greater than 0.185452
Printed all double excitations greater than 0.074885
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0385 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0420 %
Double Excitation Contribution : 9.9580 %
||T1||/||T2|| : 3.0070
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 | | 0.723086 |
| 1 1 | 2 3 | 112 | | 0.532831 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 166 56 | 13751 | 0.075732 |
| 3 1 3 1 | 1 1 1 2 | 197 56 | 19362 | 0.075732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9046
Printed all single excitations greater than 0.189781
Printed all double excitations greater than 0.063112
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= 0.479155
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.255596 6.955115
2 0.382816 10.416960
3 0.479289 13.042125
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= 0.479289
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.255596 6.955109
2 0.382817 10.416969
3 0.479288 13.042098
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.664428861727785
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3510 %
Double Excitation Contribution : 9.6490 %
||T1||/||T2|| : 3.0600
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 | | -0.647167 |
| 3 3 | 1 1 | 197 | | 0.647167 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | 0.135581 |
| 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | 0.082246 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.135581 |
| 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | -0.082246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9423
Printed all single excitations greater than 0.190106
Printed all double excitations greater than 0.062126
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4170 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.0951 %
Double Excitation Contribution : 13.9049 %
||T1||/||T2|| : 2.4883
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 | | -0.264360 |
| 1 1 | 4 3 | 114 | | 0.247017 |
| 2 2 | 1 1 | 166 | | 0.564858 |
| 3 3 | 1 1 | 197 | | 0.564858 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.139858 |
| 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | -0.076110 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.164207 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.139858 |
| 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | -0.076110 |
| 2 3 3 2 | 1 1 1 1 | 80 49 | 56147 | -0.089480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9245
Printed all single excitations greater than 0.185575
Printed all double excitations greater than 0.074579
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0822 %
Double Excitation Contribution : 9.9178 %
||T1||/||T2|| : 3.0138
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 | | 0.723567 |
| 1 1 | 2 3 | 112 | | 0.532709 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 166 56 | 13751 | 0.075631 |
| 3 1 3 1 | 1 1 1 2 | 197 56 | 19362 | 0.075631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9049
Printed all single excitations greater than 0.189823
Printed all double excitations greater than 0.062985
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= 0.382817
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.256007 6.966315
2 0.382559 10.409956
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= 0.382559
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.256008 6.966326
2 0.382558 10.409942
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.761158834043556
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5428 %
Double Excitation Contribution : 9.4572 %
||T1||/||T2|| : 3.0942
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 | | -0.647868 |
| 3 3 | 1 1 | 197 | | 0.647868 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | 0.133532 |
| 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | 0.080868 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.133532 |
| 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | -0.080868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9424
Printed all single excitations greater than 0.190308
Printed all double excitations greater than 0.061505
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.7256 %
Double Excitation Contribution : 13.2744 %
||T1||/||T2|| : 2.5560
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 | | -0.258979 |
| 1 1 | 4 3 | 114 | | 0.246672 |
| 2 2 | 1 1 | 166 | | 0.569246 |
| 3 3 | 1 1 | 197 | | 0.569246 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.136320 |
| 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | -0.073530 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.157127 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.136320 |
| 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | -0.073530 |
| 2 3 3 2 | 1 1 1 1 | 80 49 | 56147 | -0.088656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9255
Printed all single excitations greater than 0.186253
Printed all double excitations greater than 0.072868
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.256008
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.256511 6.980006
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.256511
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.256510 6.979986
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 -112.887207379804877
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7582 %
Double Excitation Contribution : 9.2418 %
||T1||/||T2|| : 3.1338
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 | | -0.648653 |
| 3 3 | 1 1 | 197 | | 0.648653 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | 0.131229 |
| 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | 0.079294 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.131229 |
| 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | -0.079294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9426
Printed all single excitations greater than 0.190534
Printed all double excitations greater than 0.060801
--------------------------
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= 0.446281
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2043560533 5.5608110811
2 0.2309585325 6.2847013635
3 0.4328636673 11.7788195601
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.939361106789576
@@ 1 2 -112.912758627589255
@@ 1 3 -112.710853492803210
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1159 %
Double Excitation Contribution (+/-): 1.0878 % / 0.7963 %
||T1||/||T2|| : 7.2163
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 | | 0.668663 |
| 3 3 | 1 1 | 197 | | 0.668663 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.077743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9488
Printed all single excitations greater than 0.198107
Printed all double excitations greater than 0.027453
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5980 %
Double Excitation Contribution (+/-): 0.2425 % / 2.1595 %
||T1||/||T2|| : 6.3743
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 | | -0.670187 |
| 3 3 | 1 1 | 197 | | 0.670187 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | 0.101002 |
| 3 2 3 2 | 2 1 1 1 | 198 166 | (-) 19669 | 0.031505 |
| 3 2 3 2 | 1 2 1 1 | 197 167 | (-) 19473 | 0.031505 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.197583
Printed all double excitations greater than 0.030997
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.7788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5231 %
Double Excitation Contribution (+/-): 0.4309 % / 2.0460 %
||T1||/||T2|| : 6.2747
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 | | 0.842403 |
| 1 1 | 2 3 | 112 | | 0.391862 |
| 1 1 | 4 3 | 114 | | -0.295962 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 166 56 | (-) 13751 | 0.039538 |
| 3 1 3 1 | 1 1 1 2 | 197 56 | (-) 19362 | 0.039538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.197508
Printed all double excitations greater than 0.031477
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= 0.432864
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.204334 5.560216
2 0.230967 6.284929
3 0.432993 11.782336
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= 0.432993
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.204335 5.560236
2 0.230967 6.284945
3 0.432992 11.782314
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 -112.710725088708045
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1233 %
Double Excitation Contribution (+/-): 1.0810 % / 0.7957 %
||T1||/||T2|| : 7.2309
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 | | 0.668686 |
| 3 3 | 1 1 | 197 | | 0.668686 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.077421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9488
Printed all single excitations greater than 0.198114
Printed all double excitations greater than 0.027398
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6073 %
Double Excitation Contribution (+/-): 0.2423 % / 2.1504 %
||T1||/||T2|| : 6.3870
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 | | -0.670215 |
| 3 3 | 1 1 | 197 | | 0.670215 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | 0.100681 |
| 3 2 3 2 | 2 1 1 1 | 198 166 | (-) 19669 | 0.031399 |
| 3 2 3 2 | 1 2 1 1 | 197 167 | (-) 19473 | 0.031399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.197593
Printed all double excitations greater than 0.030937
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.7823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5261 %
Double Excitation Contribution (+/-): 0.4302 % / 2.0438 %
||T1||/||T2|| : 6.2787
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 | | 0.842428 |
| 1 1 | 2 3 | 112 | | 0.391855 |
| 1 1 | 4 3 | 114 | | -0.295992 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 166 56 | (-) 13751 | 0.039491 |
| 3 1 3 1 | 1 1 1 2 | 197 56 | (-) 19362 | 0.039491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.197511
Printed all double excitations greater than 0.031457
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= 0.230967
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.204102 5.553891
2 0.231152 6.289955
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= 0.231152
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.204103 5.553913
2 0.231152 6.289972
Converged root to diff. -0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.912564927016291
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2183 %
Double Excitation Contribution (+/-): 0.9934 % / 0.7883 %
||T1||/||T2|| : 7.4247
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 | | 0.669006 |
| 3 3 | 1 1 | 197 | | 0.669006 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.073066 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9489
Printed all single excitations greater than 0.198210
Printed all double excitations greater than 0.026696
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7295 %
Double Excitation Contribution (+/-): 0.2400 % / 2.0306 %
||T1||/||T2|| : 6.5607
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 | | -0.670648 |
| 3 3 | 1 1 | 197 | | 0.670648 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | 0.096304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9533
Printed all single excitations greater than 0.197716
Printed all double excitations greater than 0.030137
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.204103
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.204080 5.553306
Converged root to diff. 0.000022 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.939636926614256
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2285 %
Double Excitation Contribution (+/-): 0.9842 % / 0.7873 %
||T1||/||T2|| : 7.4465
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 | | 0.669039 |
| 3 3 | 1 1 | 197 | | 0.669039 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.072609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9489
Printed all single excitations greater than 0.198221
Printed all double excitations greater than 0.026619
*******************************************************************************
--------------------------
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= 0.489322
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2503995893 6.8137194314
2 0.4150025700 11.2927943791
3 0.4910178604 13.3612756543
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.893317570722417
@@ 2 2 -112.728714590103010
@@ 2 3 -112.652699299617524
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5812 %
Double Excitation Contribution : 7.4188 %
||T1||/||T2|| : 3.5326
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 | | 0.924143 |
| 2 1 | 2 3 | 64 | | 0.206761 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.096277 |
| 1 1 2 1 | 6 44 1 1 | 99 44 | 7151 | -0.070951 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.134222 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.192438
Printed all double excitations greater than 0.054475
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2928 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 54.3978 %
Double Excitation Contribution : 45.6022 %
||T1||/||T2|| : 1.0922
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 | | 0.694830 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.238361 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.470080 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | 0.279310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9157
Printed all single excitations greater than 0.147510
Printed all double excitations greater than 0.135059
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8904 %
Double Excitation Contribution : 10.1096 %
||T1||/||T2|| : 2.9819
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 | | 0.866593 |
| 1 2 | 2 1 | 95 | | 0.332173 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 28 20 1 3 | 121 130 | 21277 | -0.159071 |
| 1 1 2 1 | 30 20 1 3 | 123 130 | 21279 | 0.076798 |
| 4 1 3 1 | 4 20 1 3 | 152 130 | 21308 | -0.099426 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | -0.069480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9525
Printed all single excitations greater than 0.189621
Printed all double excitations greater than 0.063591
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= 0.491018
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.250389 6.813443
2 0.414961 11.291671
3 0.491016 13.361219
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.652701394249831
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8134 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5798 %
Double Excitation Contribution : 7.4202 %
||T1||/||T2|| : 3.5323
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 | | 0.924140 |
| 2 1 | 2 3 | 64 | | 0.206756 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.096296 |
| 1 1 2 1 | 6 44 1 1 | 99 44 | 7151 | -0.070955 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.134245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.192437
Printed all double excitations greater than 0.054480
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 54.3865 %
Double Excitation Contribution : 45.6135 %
||T1||/||T2|| : 1.0919
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 | | 0.694763 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.238409 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.470137 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | 0.279329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9157
Printed all single excitations greater than 0.147494
Printed all double excitations greater than 0.135076
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8880 %
Double Excitation Contribution : 10.1120 %
||T1||/||T2|| : 2.9815
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 | | 0.866578 |
| 1 2 | 2 1 | 95 | | 0.332179 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 28 20 1 3 | 121 130 | 21277 | -0.159108 |
| 1 1 2 1 | 30 20 1 3 | 123 130 | 21279 | 0.076803 |
| 4 1 3 1 | 4 20 1 3 | 152 130 | 21308 | -0.099458 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | -0.069469 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9525
Printed all single excitations greater than 0.189619
Printed all double excitations greater than 0.063599
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= 0.414961
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.250849 6.825960
2 0.416592 11.336032
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= 0.416592
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.250838 6.825642
2 0.416555 11.335050
Converged root to diff. 0.000036 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.727161710467740
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6806 %
Double Excitation Contribution : 7.3194 %
||T1||/||T2|| : 3.5584
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 | | 0.924410 |
| 2 1 | 2 3 | 64 | | 0.207366 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.094877 |
| 1 1 2 1 | 6 44 1 1 | 99 44 | 7151 | -0.070795 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.132797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.192542
Printed all double excitations greater than 0.054109
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 55.1507 %
Double Excitation Contribution : 44.8493 %
||T1||/||T2|| : 1.1089
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 | | 0.699484 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.234550 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.466024 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | 0.277671 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9157
Printed all single excitations greater than 0.148527
Printed all double excitations greater than 0.133939
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.250838
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.251763 6.850825
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.251763
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.251759 6.850709
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 -112.891958243592498
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8728 %
Double Excitation Contribution : 7.1272 %
||T1||/||T2|| : 3.6098
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 | | 0.924932 |
| 2 1 | 2 3 | 64 | | 0.208524 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.092215 |
| 1 1 2 1 | 6 44 1 1 | 99 44 | 7151 | -0.070449 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.130023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.192741
Printed all double excitations greater than 0.053394
*******************************************************************************
--------------------------
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= 0.469515
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1838280383 5.0022153782
2 0.3718932990 10.1197314438
3 0.4370557574 11.8928921362
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.959889121775603
@@ 2 2 -112.771823861070075
@@ 2 3 -112.706661402642155
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3259 %
Double Excitation Contribution (+/-): 0.2987 % / 1.3754 %
||T1||/||T2|| : 7.6639
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 | | 0.942911 |
| 2 1 | 2 3 | 64 | | 0.257409 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.029780 |
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.046370 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.038327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.198319
Printed all double excitations greater than 0.025877
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6361 %
Double Excitation Contribution (+/-): 1.2776 % / 7.0862 %
||T1||/||T2|| : 3.3100
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 | | 0.897692 |
| 2 1 | 2 2 | 33 | | 0.249587 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | 0.087612 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.148040 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | 0.068087 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.139483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.191454
Printed all double excitations greater than 0.057841
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.8929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.4441 %
Double Excitation Contribution (+/-): 11.7658 % / 61.7902 %
||T1||/||T2|| : 0.5996
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 | | -0.147205 |
| 1 2 | 4 1 | 97 | | 0.105058 |
| 2 1 | 1 2 | 32 | | 0.411216 |
| 2 1 | 2 2 | 33 | | 0.105213 |
| 2 1 | 1 3 | 63 | | 0.120389 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | -0.295971 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | -0.438878 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | 0.533290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8899
Printed all single excitations greater than 0.102848
Printed all double excitations greater than 0.171530
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= 0.437056
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.184065 5.008660
2 0.372258 10.129659
3 0.438064 11.920325
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= 0.438064
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.184060 5.008524
2 0.372262 10.129757
3 0.438036 11.919574
Converged root to diff. 0.000028 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.705680874201136
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3347 %
Double Excitation Contribution (+/-): 0.2970 % / 1.3683 %
||T1||/||T2|| : 7.6843
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 | | 0.942953 |
| 2 1 | 2 3 | 64 | | 0.257606 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.029605 |
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.046176 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.038143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.198328
Printed all double excitations greater than 0.025809
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8025 %
Double Excitation Contribution (+/-): 1.2405 % / 6.9570 %
||T1||/||T2|| : 3.3465
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 | | 0.898843 |
| 2 1 | 2 2 | 33 | | 0.249850 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | 0.086097 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.146435 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | 0.067276 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.138014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.191627
Printed all double excitations greater than 0.057263
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.2557 %
Double Excitation Contribution (+/-): 11.8053 % / 61.9390 %
||T1||/||T2|| : 0.5967
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 | | -0.150432 |
| 1 2 | 4 1 | 97 | | 0.106715 |
| 2 1 | 1 2 | 32 | | 0.407099 |
| 2 1 | 2 2 | 33 | | 0.104021 |
| 2 1 | 1 3 | 63 | | 0.120846 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | -0.296460 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | -0.438492 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | 0.534302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8893
Printed all single excitations greater than 0.102481
Printed all double excitations greater than 0.171749
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= 0.372262
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.184512 5.020821
2 0.372946 10.148384
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= 0.372946
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.184509 5.020737
2 0.372950 10.148480
Converged root to diff. -0.000004 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.770767379805292
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3516 %
Double Excitation Contribution (+/-): 0.2940 % / 1.3543 %
||T1||/||T2|| : 7.7243
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 | | 0.943024 |
| 2 1 | 2 3 | 64 | | 0.258047 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.029266 |
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.045786 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.037770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.198345
Printed all double excitations greater than 0.025678
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1485 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1126 %
Double Excitation Contribution (+/-): 1.1736 % / 6.7138 %
||T1||/||T2|| : 3.4174
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 | | 0.900981 |
| 2 1 | 2 2 | 33 | | 0.250366 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | 0.083288 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.143431 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | 0.065780 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.135104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.191951
Printed all double excitations greater than 0.056169
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.184509
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.185676 5.052500
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.185676
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.185672 5.052385
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 -112.958045425710836
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3949 %
Double Excitation Contribution (+/-): 0.2867 % / 1.3184 %
||T1||/||T2|| : 7.8296
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 | | 0.943192 |
| 2 1 | 2 3 | 64 | | 0.259116 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.028436 |
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.044820 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.036791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.198388
Printed all double excitations greater than 0.025338
*******************************************************************************
--------------------------
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= 0.489322
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2503995893 6.8137194314
2 0.4150025700 11.2927943791
3 0.4910178604 13.3612756543
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.893317570722388
@@ 3 2 -112.728714590102982
@@ 3 3 -112.652699299617538
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5812 %
Double Excitation Contribution : 7.4188 %
||T1||/||T2|| : 3.5326
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 | | 0.924143 |
| 3 1 | 2 3 | 64 | | 0.206761 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.134222 |
| 4 1 2 1 | 6 44 1 1 | 99 44 | 7151 | -0.070951 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.096277 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.192438
Printed all double excitations greater than 0.054475
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2928 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 54.3978 %
Double Excitation Contribution : 45.6022 %
||T1||/||T2|| : 1.0922
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 | | 0.694830 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.470080 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.238361 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | 0.279310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9157
Printed all single excitations greater than 0.147510
Printed all double excitations greater than 0.135059
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8904 %
Double Excitation Contribution : 10.1096 %
||T1||/||T2|| : 2.9819
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 | | 0.866593 |
| 1 3 | 2 1 | 111 | | 0.332173 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 43 1 3 | 12 153 | 24940 | -0.159071 |
| 3 1 1 1 | 14 43 1 3 | 14 153 | 24942 | 0.076798 |
| 1 1 3 1 | 36 42 1 3 | 145 152 | 24909 | -0.099426 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | -0.069480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9525
Printed all single excitations greater than 0.189621
Printed all double excitations greater than 0.063591
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= 0.491018
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.250389 6.813443
2 0.414961 11.291671
3 0.491016 13.361219
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.652701394249846
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8134 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5798 %
Double Excitation Contribution : 7.4202 %
||T1||/||T2|| : 3.5323
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 | | 0.924140 |
| 3 1 | 2 3 | 64 | | 0.206756 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.134245 |
| 4 1 2 1 | 6 44 1 1 | 99 44 | 7151 | -0.070955 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.096296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.192437
Printed all double excitations greater than 0.054480
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 54.3865 %
Double Excitation Contribution : 45.6135 %
||T1||/||T2|| : 1.0919
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 | | 0.694763 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.470137 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.238409 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | 0.279329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9157
Printed all single excitations greater than 0.147494
Printed all double excitations greater than 0.135076
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8880 %
Double Excitation Contribution : 10.1120 %
||T1||/||T2|| : 2.9815
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 | | 0.866578 |
| 1 3 | 2 1 | 111 | | 0.332179 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 43 1 3 | 12 153 | 24940 | -0.159108 |
| 3 1 1 1 | 14 43 1 3 | 14 153 | 24942 | 0.076803 |
| 1 1 3 1 | 36 42 1 3 | 145 152 | 24909 | -0.099458 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | -0.069469 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9525
Printed all single excitations greater than 0.189619
Printed all double excitations greater than 0.063599
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= 0.414961
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.250849 6.825960
2 0.416592 11.336032
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= 0.416592
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.250838 6.825642
2 0.416555 11.335050
Converged root to diff. 0.000036 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.727161710467726
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6806 %
Double Excitation Contribution : 7.3194 %
||T1||/||T2|| : 3.5584
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 | | 0.924410 |
| 3 1 | 2 3 | 64 | | 0.207366 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.132797 |
| 4 1 2 1 | 6 44 1 1 | 99 44 | 7151 | -0.070795 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.094877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.192542
Printed all double excitations greater than 0.054109
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 55.1507 %
Double Excitation Contribution : 44.8493 %
||T1||/||T2|| : 1.1089
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 | | 0.699484 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.466024 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.234550 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | 0.277671 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9157
Printed all single excitations greater than 0.148527
Printed all double excitations greater than 0.133939
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.250838
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.251763 6.850825
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.251763
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.251759 6.850709
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 -112.891958243592470
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8728 %
Double Excitation Contribution : 7.1272 %
||T1||/||T2|| : 3.6098
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 | | 0.924932 |
| 3 1 | 2 3 | 64 | | 0.208524 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.130023 |
| 4 1 2 1 | 6 44 1 1 | 99 44 | 7151 | -0.070449 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.092215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.192741
Printed all double excitations greater than 0.053394
*******************************************************************************
--------------------------
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= 0.469515
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1838280383 5.0022153782
2 0.3718932990 10.1197314438
3 0.4370557574 11.8928921362
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.959889121775589
@@ 3 2 -112.771823861070047
@@ 3 3 -112.706661402642141
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3259 %
Double Excitation Contribution (+/-): 0.2987 % / 1.3754 %
||T1||/||T2|| : 7.6639
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 | | 0.942911 |
| 3 1 | 2 3 | 64 | | 0.257409 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.046370 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.038327 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.029780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.198319
Printed all double excitations greater than 0.025877
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6361 %
Double Excitation Contribution (+/-): 1.2776 % / 7.0862 %
||T1||/||T2|| : 3.3100
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 | | 0.897692 |
| 3 1 | 2 2 | 33 | | 0.249587 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.068087 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.148040 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | -0.087612 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.139483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.191454
Printed all double excitations greater than 0.057841
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.8929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.4441 %
Double Excitation Contribution (+/-): 11.7658 % / 61.7902 %
||T1||/||T2|| : 0.5996
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 | | -0.147205 |
| 1 3 | 4 1 | 113 | | 0.105058 |
| 3 1 | 1 2 | 32 | | 0.411216 |
| 3 1 | 2 2 | 33 | | 0.105213 |
| 3 1 | 1 3 | 63 | | 0.120389 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.438878 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | 0.295971 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | 0.533290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8899
Printed all single excitations greater than 0.102848
Printed all double excitations greater than 0.171530
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= 0.437056
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.184065 5.008660
2 0.372258 10.129659
3 0.438064 11.920325
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= 0.438064
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.184060 5.008524
2 0.372262 10.129757
3 0.438036 11.919574
Converged root to diff. 0.000028 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.705680874201107
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3347 %
Double Excitation Contribution (+/-): 0.2970 % / 1.3683 %
||T1||/||T2|| : 7.6843
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 | | 0.942953 |
| 3 1 | 2 3 | 64 | | 0.257606 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.046176 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.038143 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.029605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.198328
Printed all double excitations greater than 0.025809
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8025 %
Double Excitation Contribution (+/-): 1.2405 % / 6.9570 %
||T1||/||T2|| : 3.3465
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 | | 0.898843 |
| 3 1 | 2 2 | 33 | | 0.249850 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.067276 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.146435 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | -0.086097 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.138014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.191627
Printed all double excitations greater than 0.057263
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.2557 %
Double Excitation Contribution (+/-): 11.8053 % / 61.9390 %
||T1||/||T2|| : 0.5967
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 | | -0.150432 |
| 1 3 | 4 1 | 113 | | 0.106715 |
| 3 1 | 1 2 | 32 | | 0.407099 |
| 3 1 | 2 2 | 33 | | 0.104021 |
| 3 1 | 1 3 | 63 | | 0.120846 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.438492 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | 0.296460 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | 0.534302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8893
Printed all single excitations greater than 0.102481
Printed all double excitations greater than 0.171749
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= 0.372262
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.184512 5.020821
2 0.372946 10.148384
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= 0.372946
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.184509 5.020737
2 0.372950 10.148480
Converged root to diff. -0.000004 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.770767379805264
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3516 %
Double Excitation Contribution (+/-): 0.2940 % / 1.3543 %
||T1||/||T2|| : 7.7243
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 | | 0.943024 |
| 3 1 | 2 3 | 64 | | 0.258047 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.045786 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.037770 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.029266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.198345
Printed all double excitations greater than 0.025678
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1485 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1126 %
Double Excitation Contribution (+/-): 1.1736 % / 6.7138 %
||T1||/||T2|| : 3.4174
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 | | 0.900981 |
| 3 1 | 2 2 | 33 | | 0.250366 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.065780 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.143431 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | -0.083288 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.135104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.191951
Printed all double excitations greater than 0.056169
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.184509
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.185676 5.052500
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.185676
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.185672 5.052385
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 -112.958045425710807
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3949 %
Double Excitation Contribution (+/-): 0.2867 % / 1.3184 %
||T1||/||T2|| : 7.8296
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 | | 0.943192 |
| 3 1 | 2 3 | 64 | | 0.259116 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.044820 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.036791 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.028436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.198388
Printed all double excitations greater than 0.025338
*******************************************************************************
--------------------------
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= 0.571486
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2513547054 6.8397094616
2 0.2551754107 6.9436761422
3 0.5176732302 14.0866051635
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.892362454656663
@@ 4 2 -112.888541749330329
@@ 4 3 -112.626043929806869
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3698 %
Double Excitation Contribution : 10.6302 %
||T1||/||T2|| : 2.8995
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 | | -0.643051 |
| 3 2 | 1 1 | 49 | | 0.643051 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.121602 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.121602 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.121602 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.121602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9414
Printed all single excitations greater than 0.189071
Printed all double excitations greater than 0.065208
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.5524 %
Double Excitation Contribution : 13.4476 %
||T1||/||T2|| : 2.5370
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 | | 0.633405 |
| 3 2 | 1 1 | 49 | | 0.633405 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.141643 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.128465 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.128465 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.141643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9357
Printed all single excitations greater than 0.186067
Printed all double excitations greater than 0.073342
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2177 %
Double Excitation Contribution : 97.7823 %
||T1||/||T2|| : 0.1506
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 | | 0.045591 |
| 3 2 | 1 1 | 49 | | 0.045591 |
| 4 1 | 1 3 | 33 | | -0.122768 |
| 4 1 | 3 3 | 35 | | 0.039514 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.886061 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.222914 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.222914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9515
Printed all single excitations greater than 0.029784
Printed all double excitations greater than 0.197770
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= 0.517673
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.251529 6.844459
2 0.255426 6.950490
3 0.519830 14.145294
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= 0.519830
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.251519 6.844194
2 0.255412 6.950124
3 0.519746 14.142999
Converged root to diff. 0.000084 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.623971477266522
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8442 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5502 %
Double Excitation Contribution : 10.4498 %
||T1||/||T2|| : 2.9274
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 | | -0.643709 |
| 3 2 | 1 1 | 49 | | 0.643709 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.120164 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.120164 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.120164 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.120164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9415
Printed all single excitations greater than 0.189262
Printed all double excitations greater than 0.064652
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.7345 %
Double Excitation Contribution : 13.2655 %
||T1||/||T2|| : 2.5570
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 | | 0.634078 |
| 3 2 | 1 1 | 49 | | 0.634078 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.140376 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.127261 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.127261 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.140376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9359
Printed all single excitations greater than 0.186263
Printed all double excitations greater than 0.072844
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2514 %
Double Excitation Contribution : 97.7486 %
||T1||/||T2|| : 0.1518
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 | | 0.045306 |
| 3 2 | 1 1 | 49 | | 0.045306 |
| 4 1 | 1 3 | 33 | | -0.124256 |
| 4 1 | 3 3 | 35 | | 0.039751 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.885941 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.223163 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.223163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9516
Printed all single excitations greater than 0.030009
Printed all double excitations greater than 0.197736
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= 0.255412
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.252333 6.866327
2 0.256512 6.980040
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= 0.256512
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.252329 6.866224
2 0.256507 6.979916
Converged root to diff. 0.000005 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -112.887209951681342
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2362 %
Double Excitation Contribution : 9.7638 %
||T1||/||T2|| : 3.0400
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 | | -0.646217 |
| 3 2 | 1 1 | 49 | | 0.646217 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.114602 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.114602 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.114602 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.114602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9422
Printed all single excitations greater than 0.189985
Printed all double excitations greater than 0.062494
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.4664 %
Double Excitation Contribution : 12.5336 %
||T1||/||T2|| : 2.6417
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 | | 0.636783 |
| 3 2 | 1 1 | 49 | | 0.636783 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.135242 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.122391 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.122391 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.135242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9368
Printed all single excitations greater than 0.187047
Printed all double excitations greater than 0.070806
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.252329
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.252345 6.866656
Converged root to diff. -0.000016 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.891372204175880
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2414 %
Double Excitation Contribution : 9.7586 %
||T1||/||T2|| : 3.0410
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 | | -0.646239 |
| 3 2 | 1 1 | 49 | | 0.646239 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.114563 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.114563 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.114563 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.114563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9422
Printed all single excitations greater than 0.189991
Printed all double excitations greater than 0.062477
*******************************************************************************
--------------------------
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= 0.569996
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2308934188 6.2829295303
2 0.2457094516 6.6860942903
3 0.4722345458 12.8501556641
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.912823741262571
@@ 4 2 -112.898007708499307
@@ 4 3 -112.671482614216302
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2829 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4975 %
Double Excitation Contribution (+/-): 0.2440 % / 2.2585 %
||T1||/||T2|| : 6.2417
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 | | 0.669821 |
| 3 2 | 1 1 | 49 | | 0.669821 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.058778 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.045743 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.045743 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.058778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.197482
Printed all double excitations greater than 0.031639
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5674 %
Double Excitation Contribution (+/-): 0.2658 % / 3.1668 %
||T1||/||T2|| : 5.3040
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 | | -0.668814 |
| 3 2 | 1 1 | 49 | | 0.668814 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.070321 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.050268 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.050268 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.070321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.196537
Printed all double excitations greater than 0.037054
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7316 %
Double Excitation Contribution (+/-): 7.8979 % / 90.3705 %
||T1||/||T2|| : 0.1327
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 | | -0.088767 |
| 3 2 | 1 1 | 49 | | 0.088767 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 3 | 32 63 | (+) 10200 | 0.245087 |
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.833657 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.234881 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.234881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9387
Printed all single excitations greater than 0.026318
Printed all double excitations greater than 0.198261
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= 0.472235
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.230943 6.284279
2 0.246029 6.694800
3 0.476394 12.963333
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= 0.476394
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.230935 6.284054
2 0.246013 6.694356
3 0.476224 12.958721
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= 0.476224
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.230934 6.284032
2 0.246012 6.694338
3 0.476231 12.958909
Converged root to diff. -0.000007 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.667485990102236
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5763 %
Double Excitation Contribution (+/-): 0.2430 % / 2.1807 %
||T1||/||T2|| : 6.3450
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 | | 0.670105 |
| 3 2 | 1 1 | 49 | | 0.670105 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.057343 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.044411 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.044411 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.057343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9532
Printed all single excitations greater than 0.197561
Printed all double excitations greater than 0.031136
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6638 %
Double Excitation Contribution (+/-): 0.2638 % / 3.0724 %
||T1||/||T2|| : 5.3828
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 | | -0.669161 |
| 3 2 | 1 1 | 49 | | 0.669161 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.068922 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.049005 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.049005 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.068922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.196636
Printed all double excitations greater than 0.036530
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6896 %
Double Excitation Contribution (+/-): 7.8836 % / 90.4268 %
||T1||/||T2|| : 0.1311
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 | | -0.087777 |
| 3 2 | 1 1 | 49 | | 0.087777 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 3 | 32 63 | (+) 10200 | 0.244846 |
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.834163 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.235254 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.235254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9391
Printed all single excitations greater than 0.025997
Printed all double excitations greater than 0.198303
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= 0.246012
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.231137 6.289548
2 0.246724 6.713700
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= 0.246724
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.231139 6.289615
2 0.246726 6.713757
Converged root to diff. -0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -112.896991130783817
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7216 %
Double Excitation Contribution (+/-): 0.2401 % / 2.0382 %
||T1||/||T2|| : 6.5491
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.670619 |
| 3 2 | 1 1 | 49 | | 0.670619 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.054645 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.041944 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.041944 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.054645 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9534
Printed all single excitations greater than 0.197709
Printed all double excitations greater than 0.030188
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8446 %
Double Excitation Contribution (+/-): 0.2593 % / 2.8961 %
||T1||/||T2|| : 5.5400
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 | | -0.669810 |
| 3 2 | 1 1 | 49 | | 0.669810 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.066239 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.046646 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.046646 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.066239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.196819
Printed all double excitations greater than 0.035527
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.231139
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.231148 6.289866
Converged root to diff. -0.000009 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.912568822798008
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2899 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7291 %
Double Excitation Contribution (+/-): 0.2399 % / 2.0310 %
||T1||/||T2|| : 6.5601
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 | | 0.670647 |
| 3 2 | 1 1 | 49 | | 0.670647 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.054511 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.041813 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.041813 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.054511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9534
Printed all single excitations greater than 0.197716
Printed all double excitations greater than 0.030139
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -112.7069921778
Total MP2 energy: -113.1235610660
Total CC2 energy: -113.1440883947
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2795012 | 7.60561 | 61343.424 | 94.72 |
| ^1A1 | 2 | 0.3640319 | 9.90581 | 79895.772 | 91.22 |
| ^1A1 | 3 | 0.4834939 | 13.15654 | 106114.643 | 94.38 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2173530 | 5.91448 | 47703.479 | 98.63 |
| ^3A1 | 2 | 0.2448648 | 6.66311 | 53741.604 | 98.40 |
| ^3A1 | 3 | 0.4409857 | 11.99983 | 96785.163 | 98.32 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2576367 | 7.01065 | 56544.725 | 94.86 |
| ^1B1 | 2 | 0.4600084 | 12.51747 | 100960.183 | 90.10 |
| ^1B1 | 3 | 0.4945631 | 13.45775 | 108544.044 | 93.43 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1945875 | 5.29500 | 42707.026 | 98.97 |
| ^3B1 | 2 | 0.3853826 | 10.48679 | 84581.708 | 97.49 |
| ^3B1 | 3 | 0.4796746 | 13.05261 | 105276.412 | 98.08 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2576367 | 7.01065 | 56544.725 | 94.86 |
| ^1B2 | 2 | 0.4600084 | 12.51747 | 100960.183 | 90.10 |
| ^1B2 | 3 | 0.4945631 | 13.45775 | 108544.044 | 93.43 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1945875 | 5.29500 | 42707.026 | 98.97 |
| ^3B2 | 2 | 0.3853826 | 10.48679 | 84581.708 | 97.49 |
| ^3B2 | 3 | 0.4796746 | 13.05261 | 105276.412 | 98.08 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2684387 | 7.30459 | 58915.495 | 94.04 |
| ^1A2 | 2 | 0.2795013 | 7.60562 | 61343.452 | 93.02 |
| ^1A2 | 3 | 0.5711160 | 15.54086 | 125345.469 | 92.01 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2448632 | 6.66307 | 53741.268 | 98.40 |
| ^3A2 | 2 | 0.2671734 | 7.27016 | 58637.789 | 98.04 |
| ^3A2 | 3 | 0.5710752 | 15.53975 | 125336.509 | 97.36 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.8645871852
2 ^1A1 -112.7800564695
3 ^1A1 -112.6605945016
1 ^3A1 -112.9267353495
2 ^3A1 -112.8992236264
3 ^3A1 -112.7031027403
1 ^1B1 -112.8864516677
2 ^1B1 -112.6840799487
3 ^1B1 -112.6495253349
1 ^3B1 -112.9495008653
2 ^3B1 -112.7587057741
3 ^3B1 -112.6644137646
1 ^1B2 -112.8864516677
2 ^1B2 -112.6840799487
3 ^1B2 -112.6495253349
1 ^3B2 -112.9495008653
2 ^3B2 -112.7587057741
3 ^3B2 -112.6644137646
1 ^1A2 -112.8756496450
2 ^1A2 -112.8645870613
3 ^1A2 -112.5729724087
1 ^3A2 -112.8992251605
2 ^3A2 -112.8769149682
3 ^3A2 -112.5730132336
Total SCF energy: -112.7069921778
Total RSTAR energy: -113.1440883947
Total CCSD energy: -113.1118764064
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2519777 | 6.85666 | 55302.707 | 92.90 |
| ^1A1 | 2 | 0.3882949 | 10.56604 | 85220.886 | 92.19 |
| ^1A1 | 3 | 0.4945450 | 13.45725 | 108540.083 | 93.19 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1941373 | 5.28274 | 42608.215 | 98.71 |
| ^3A1 | 2 | 0.2234378 | 6.08005 | 49038.936 | 98.39 |
| ^3A1 | 3 | 0.4462811 | 12.14393 | 97947.373 | 98.18 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2532784 | 6.89206 | 55588.184 | 94.64 |
| ^1B1 | 2 | 0.4463213 | 12.14502 | 97956.208 | 77.02 |
| ^1B1 | 3 | 0.4893217 | 13.31512 | 107393.707 | 92.91 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1864512 | 5.07359 | 40921.303 | 98.85 |
| ^3B1 | 2 | 0.3824211 | 10.40621 | 83931.721 | 97.10 |
| ^3B1 | 3 | 0.4695152 | 12.77616 | 103046.683 | 98.17 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2532784 | 6.89206 | 55588.184 | 94.64 |
| ^1B2 | 2 | 0.4463213 | 12.14502 | 97956.208 | 77.02 |
| ^1B2 | 3 | 0.4893217 | 13.31512 | 107393.707 | 92.91 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1864512 | 5.07359 | 40921.303 | 98.85 |
| ^3B2 | 2 | 0.3824211 | 10.40621 | 83931.721 | 97.10 |
| ^3B2 | 3 | 0.4695152 | 12.77616 | 103046.683 | 98.17 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2478350 | 6.74393 | 54393.496 | 93.10 |
| ^1A2 | 2 | 0.2519772 | 6.85665 | 55302.614 | 90.50 |
| ^1A2 | 3 | 0.5714864 | 15.55094 | 125426.776 | 92.21 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2234385 | 6.08007 | 49039.088 | 98.39 |
| ^3A2 | 2 | 0.2415710 | 6.57348 | 53018.706 | 97.68 |
| ^3A2 | 3 | 0.5699960 | 15.51038 | 125099.655 | 97.67 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.8598987310
2 ^1A1 -112.7235814757
3 ^1A1 -112.6173313956
1 ^3A1 -112.9177390939
2 ^3A1 -112.8884385720
3 ^3A1 -112.6655953344
1 ^1B1 -112.8585980034
2 ^1B1 -112.6655550785
3 ^1B1 -112.6225546692
1 ^3B1 -112.9254252286
2 ^3B1 -112.7294553436
3 ^3B1 -112.6423611661
1 ^1B2 -112.8585980034
2 ^1B2 -112.6655550785
3 ^1B2 -112.6225546692
1 ^3B2 -112.9254252286
2 ^3B2 -112.7294553436
3 ^3B2 -112.6423611661
1 ^1A2 -112.8640414023
2 ^1A2 -112.8598991564
3 ^1A2 -112.5403899593
1 ^3A2 -112.8884378792
2 ^3A2 -112.8703054036
3 ^3A2 -112.5418804332
Total SCF energy: -112.7069921778
Total RSTAR energy: -113.1118764064
Total CC3 energy: -113.1437171601
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2565098 | 6.97999 | 56297.389 | 90.76 |
| ^1A1 | 2 | 0.3825583 | 10.40994 | 83961.847 | 86.73 |
| ^1A1 | 3 | 0.4792883 | 13.04210 | 105191.622 | 90.08 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2040802 | 5.55331 | 44790.434 | 98.23 |
| ^3A1 | 2 | 0.2311522 | 6.28997 | 50732.051 | 97.73 |
| ^3A1 | 3 | 0.4329921 | 11.78231 | 95030.774 | 97.53 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2517589 | 6.85071 | 55254.695 | 92.87 |
| ^1B1 | 2 | 0.4165554 | 11.33505 | 91423.353 | 55.15 |
| ^1B1 | 3 | 0.4910158 | 13.36122 | 107765.503 | 89.89 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1856717 | 5.05238 | 40750.235 | 98.39 |
| ^3B1 | 2 | 0.3729498 | 10.14848 | 81853.015 | 92.11 |
| ^3B1 | 3 | 0.4380363 | 11.91957 | 96137.851 | 26.26 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2517589 | 6.85071 | 55254.695 | 92.87 |
| ^1B2 | 2 | 0.4165554 | 11.33505 | 91423.353 | 55.15 |
| ^1B2 | 3 | 0.4910158 | 13.36122 | 107765.503 | 89.89 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1856717 | 5.05238 | 40750.235 | 98.39 |
| ^3B2 | 2 | 0.3729498 | 10.14848 | 81853.015 | 92.11 |
| ^3B2 | 3 | 0.4380363 | 11.91957 | 96137.851 | 26.26 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2523450 | 6.86666 | 55383.316 | 90.24 |
| ^1A2 | 2 | 0.2565072 | 6.97992 | 56296.824 | 87.47 |
| ^1A2 | 3 | 0.5197457 | 14.14300 | 114070.991 | 2.25 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2311483 | 6.28987 | 50731.196 | 97.73 |
| ^3A2 | 2 | 0.2467260 | 6.71376 | 54150.104 | 96.84 |
| ^3A2 | 3 | 0.4762312 | 12.95891 | 104520.660 | 1.69 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.8872073798
2 ^1A1 -112.7611588340
3 ^1A1 -112.6644288617
1 ^3A1 -112.9396369266
2 ^3A1 -112.9125649270
3 ^3A1 -112.7107250887
1 ^1B1 -112.8919582436
2 ^1B1 -112.7271617105
3 ^1B1 -112.6527013942
1 ^3B1 -112.9580454257
2 ^3B1 -112.7707673798
3 ^3B1 -112.7056808742
1 ^1B2 -112.8919582436
2 ^1B2 -112.7271617105
3 ^1B2 -112.6527013942
1 ^3B2 -112.9580454257
2 ^3B2 -112.7707673798
3 ^3B2 -112.7056808742
1 ^1A2 -112.8913722042
2 ^1A2 -112.8872099517
3 ^1A2 -112.6239714773
1 ^3A2 -112.9125688228
2 ^3A2 -112.8969911308
3 ^3A2 -112.6674859901
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 55511.148 13960.271
Date and time (Linux) : Wed Jan 22 19:43:31 2020
Host name : nazare066.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 15 hours 25 minutes 18 seconds
Total wall time used in DALTON: 3 hours 52 minutes 42 seconds
Date and time (Linux) : Wed Jan 22 19:43:31 2020
Host name : nazare066.cluster
Reference in New Issue Copy Permalink