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BSE-PES/Data/diatomics/CO/QZ/co_co-10.out
Pierre-Francois Loos 6ff9ad3d11 revision
2020-03-20 00:05:50 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Jan 22 13:52:55 2020
Host name : nazare053.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/CO/QZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=6.0 Atoms=1
C 0.0000000 0.0000000000 0.000
Charge=8.0 Atoms=1
O 0.00000000 0.0000000000 1.000
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 6.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 6 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
Atomic type no. 2
--------------------
Nuclear charge: 8.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 8 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
8 : 0.00000000 0.00000000 0.42864927 Isotope 1
6 : 0.00000000 0.00000000 -0.57135073 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
C 12.000000
O 15.994915
Total mass: 27.994915 amu
Natural abundance: 98.663 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVQZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
C 1 6.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
O 1 8.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
----------------------------------------------------------------------
total: 2 14.0000 166 140
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
C : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.5713507257
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.4286492743
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 C z 3
2 O z 6
Symmetry B1 ( 2)
3 C x 1
4 O x 4
Symmetry B2 ( 3)
5 C y 2
6 O y 5
Interatomic separations (in Angstrom):
--------------------------------------
C O
------ ------
C : 0.000000
O : 0.529177 0.000000
Max interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr)
between atoms 2 and 1, "O " and "C ".
Min YX interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: O C 0.529177
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 1.919934 0.000000 1.000000 0.000000
IC 1.919934 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 263227.28 MHz ( 8.780317 cm-1)
@ Nuclear repulsion energy : 48.000000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 60 32 32 16
Symmetry A1 ( 1)
1 C s 1
2 C s 2
3 C s 3
4 C s 4
5 C s 5
6 C pz 8
7 C pz 11
8 C pz 14
9 C pz 17
10 C dxx 18
11 C dyy 21
12 C dzz 23
13 C dxx 24
14 C dyy 27
15 C dzz 29
16 C dxx 30
17 C dyy 33
18 C dzz 35
19 C fxxz 38
20 C fyyz 43
21 C fzzz 45
22 C fxxz 48
23 C fyyz 53
24 C fzzz 55
25 C g500 56
26 C g500 59
27 C g500 61
28 C g500 66
29 C g500 68
30 C g500 70
31 O s 71
32 O s 72
33 O s 73
34 O s 74
35 O s 75
36 O pz 78
37 O pz 81
38 O pz 84
39 O pz 87
40 O dxx 88
41 O dyy 91
42 O dzz 93
43 O dxx 94
44 O dyy 97
45 O dzz 99
46 O dxx 100
47 O dyy 103
48 O dzz 105
49 O fxxz 108
50 O fyyz 113
51 O fzzz 115
52 O fxxz 118
53 O fyyz 123
54 O fzzz 125
55 O g500 126
56 O g500 129
57 O g500 131
58 O g500 136
59 O g500 138
60 O g500 140
Symmetry B1 ( 2)
61 C px 6
62 C px 9
63 C px 12
64 C px 15
65 C dxz 20
66 C dxz 26
67 C dxz 32
68 C fxxx 36
69 C fxyy 39
70 C fxzz 41
71 C fxxx 46
72 C fxyy 49
73 C fxzz 51
74 C g500 58
75 C g500 63
76 C g500 65
77 O px 76
78 O px 79
79 O px 82
80 O px 85
81 O dxz 90
82 O dxz 96
83 O dxz 102
84 O fxxx 106
85 O fxyy 109
86 O fxzz 111
87 O fxxx 116
88 O fxyy 119
89 O fxzz 121
90 O g500 128
91 O g500 133
92 O g500 135
Symmetry B2 ( 3)
93 C py 7
94 C py 10
95 C py 13
96 C py 16
97 C dyz 22
98 C dyz 28
99 C dyz 34
100 C fxxy 37
101 C fyyy 42
102 C fyzz 44
103 C fxxy 47
104 C fyyy 52
105 C fyzz 54
106 C g500 60
107 C g500 67
108 C g500 69
109 O py 77
110 O py 80
111 O py 83
112 O py 86
113 O dyz 92
114 O dyz 98
115 O dyz 104
116 O fxxy 107
117 O fyyy 112
118 O fyzz 114
119 O fxxy 117
120 O fyyy 122
121 O fyzz 124
122 O g500 130
123 O g500 137
124 O g500 139
Symmetry A2 ( 4)
125 C dxy 19
126 C dxy 25
127 C dxy 31
128 C fxyz 40
129 C fxyz 50
130 C g500 57
131 C g500 62
132 C g500 64
133 O dxy 89
134 O dxy 95
135 O dxy 101
136 O fxyz 110
137 O fxyz 120
138 O g500 127
139 O g500 132
140 O g500 134
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z 0.00108984 0.00277010 0.00924005
Time used in DERHAM is 0.13 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 4.29 seconds
Total CPU time used in HERMIT: 4.61 seconds
Total wall time used in HERMIT: 1.17 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
-20.748212 -11.466834 -1.718899 -0.782691 -0.253684
-0.034579
Huckel EWMO eigenvalues for symmetry : 2
-0.882841 -0.140259
Huckel EWMO eigenvalues for symmetry : 3
-0.882841 -0.140259
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 13:52:56 2020
Host name : nazare053.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 140 | 60 32 32 16
@ Number of basis functions 140 | 60 32 32 16
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 1.17 seconds
WALL time used in FORMSUP is 0.59 seconds
@ 1 -106.700113568 9.11D+00 -1.07D+02 5 1 1 0
Virial theorem: -V/T = 1.896246
@ MULPOP C -2.55; O 2.55;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -108.139679640 2.76D+00 -1.44D+00 5 1 1 0
Virial theorem: -V/T = 1.836447
@ MULPOP C 0.89; O -0.89;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -108.315565874 4.37D-01 -1.76D-01 5 1 1 0
Virial theorem: -V/T = 1.872376
@ MULPOP C 0.48; O -0.48;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -108.325495727 1.02D-01 -9.93D-03 5 1 1 0
Virial theorem: -V/T = 1.869583
@ MULPOP C 0.60; O -0.60;
-----------------------------------------------------------------------------
@ 5 -108.326431892 2.23D-02 -9.36D-04 5 1 1 0
Virial theorem: -V/T = 1.869779
@ MULPOP C 0.59; O -0.59;
-----------------------------------------------------------------------------
@ 6 -108.326468049 4.49D-03 -3.62D-05 5 1 1 0
Virial theorem: -V/T = 1.869799
@ MULPOP C 0.60; O -0.60;
-----------------------------------------------------------------------------
@ 7 -108.326469573 8.38D-04 -1.52D-06 5 1 1 0
Virial theorem: -V/T = 1.869808
@ MULPOP C 0.60; O -0.60;
-----------------------------------------------------------------------------
@ 8 -108.326469624 6.10D-05 -5.05D-08 5 1 1 0
Virial theorem: -V/T = 1.869801
@ MULPOP C 0.60; O -0.60;
-----------------------------------------------------------------------------
@ 9 -108.326469624 7.39D-06 -5.23D-10 5 1 1 0
Virial theorem: -V/T = 1.869801
@ MULPOP C 0.60; O -0.60;
-----------------------------------------------------------------------------
@ 10 -108.326469624 8.60D-07 -8.16D-12 5 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -108.326469624393 8.60D-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 -20.83504454 -11.57378991 -1.52184615 -0.66413403 -0.45341602
0.17724744 0.23382794 0.40365085 0.57111917 0.70079289
0.78181821 0.82966075 1.14258430 1.34905376 1.66787450
1.74772551 1.81284346 1.93957015 2.12704769 2.26350932
2.41391059 3.10499750 3.37626380 3.64374552 4.03439801
2 B1 -1.17974357 0.18514983 0.42259317 0.62530436 0.95492519
1.09500229 1.60195516 1.86651756 2.16314118 2.28010062
2.63591753 3.28531092 3.73166849 4.28553932 4.56366738
5.31119480 5.65904613 5.80078105 6.32026122 6.49832904
7.98740219
3 B2 -1.17974357 0.18514983 0.42259317 0.62530436 0.95492519
1.09500229 1.60195516 1.86651756 2.16314118 2.28010062
2.63591753 3.28531092 3.73166849 4.28553932 4.56366738
5.31119480 5.65904613 5.80078105 6.32026122 6.49832904
7.98740219
4 A2 0.57111917 1.34905376 1.81284346 2.26350932 3.64374552
4.03439801 5.08481189 5.16675572 5.78375727 7.40241446
8.74363318 9.72616812 11.19532120 12.20691552 15.61211899
23.55706442
E(LUMO) : 0.17724744 au (symmetry 1)
- E(HOMO) : -0.45341602 au (symmetry 1)
------------------------------------------
gap : 0.63066346 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 2.456 0.913
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -108.326469624393
@ Nuclear repulsion: 48.000000000000
@ Electronic energy: -156.326469624393
@ Final gradient norm: 0.000000860433
Date and time (Linux) : Wed Jan 22 13:52:57 2020
Host name : nazare053.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 -0.0216 -0.9970 0.0164 -0.0035 0.0008 0.0306 0.0717
2 C :s -0.0325 -0.0489 -0.9876 0.8110 0.5061 0.2242 0.5324
3 C :s -0.0636 -0.0745 0.1576 0.0138 -0.0492 -1.3829 -0.5459
4 C :s 0.0657 0.1074 0.4422 -0.7136 0.1397 -5.0543 15.9512
5 C :s 0.0111 0.0242 0.2746 -0.3155 0.3804 -6.6255 -4.4395
6 C :pz -0.0474 -0.2757 -0.7635 1.2264 -0.9127 -0.2756 -0.2629
7 C :pz -0.0149 0.1850 0.1870 -0.2559 0.2453 -3.3230 -2.8963
8 C :pz 0.0417 0.1782 0.3187 -0.7191 0.0892 1.4196 14.6069
9 C :pz 0.0120 0.0713 0.1915 -0.3223 0.0971 -1.2501 2.6815
10 C :dxx 0.0027 0.0091 0.0021 -0.0102 0.0091 -0.0315 -0.0665
11 C :dyy 0.0027 0.0091 0.0021 -0.0102 0.0091 -0.0315 -0.0665
12 C :dzz -0.0043 -0.0071 -0.0138 0.0220 -0.0067 -0.0910 -0.0111
13 C :dxx -0.0051 -0.0499 -0.0258 0.1146 -0.0799 0.9103 0.5059
14 C :dyy -0.0051 -0.0499 -0.0258 0.1146 -0.0799 0.9103 0.5059
15 C :dzz -0.0018 0.0095 0.0398 -0.0182 -0.0012 -0.1524 0.7288
16 C :dxx -0.0002 0.0010 -0.0011 -0.0419 -0.0461 1.3228 3.0299
17 C :dyy -0.0002 0.0010 -0.0011 -0.0419 -0.0461 1.3228 3.0299
18 C :dzz 0.0010 0.0042 -0.0002 -0.0566 -0.0623 0.9832 4.2229
19 C :fxxz 0.0001 -0.0109 -0.0079 0.0177 -0.0096 0.0844 -0.0379
20 C :fyyz 0.0001 -0.0109 -0.0079 0.0177 -0.0096 0.0844 -0.0379
21 C :fzzz -0.0011 -0.0110 -0.0053 0.0138 -0.0076 0.0379 0.0193
22 C :fxxz -0.0011 -0.0073 -0.0031 0.0378 0.0065 -0.3537 -1.1318
23 C :fyyz -0.0011 -0.0073 -0.0031 0.0378 0.0065 -0.3537 -1.1318
24 C :fzzz -0.0011 -0.0024 0.0020 0.0230 0.0136 -0.4513 -0.9802
25 C :g500 0.0005 0.0035 0.0015 -0.0063 0.0044 -0.0386 -0.0277
26 C :g500 0.0011 0.0070 0.0031 -0.0126 0.0089 -0.0772 -0.0554
27 C :g500 0.0003 0.0026 -0.0033 -0.0009 0.0026 -0.0249 -0.0498
28 C :g500 0.0005 0.0035 0.0015 -0.0063 0.0044 -0.0386 -0.0277
29 C :g500 0.0003 0.0026 -0.0033 -0.0009 0.0026 -0.0249 -0.0498
31 O :s -1.0017 0.0389 0.0083 0.0033 -0.0011 0.0388 -0.0070
32 O :s -0.0278 -0.0850 -1.0530 0.0785 -0.3557 0.2631 -0.1633
33 O :s 0.0229 0.0323 0.0394 -0.0837 0.0116 0.8740 0.0694
34 O :s 0.0331 0.0284 0.1554 -0.4661 -0.0256 6.1461 3.1490
35 O :s -0.0087 -0.0671 0.1849 0.4898 0.1552 1.1611 -31.4822
36 O :pz 0.0643 0.0935 0.2701 -1.2179 0.0990 0.2403 -0.0445
37 O :pz -0.0542 0.0234 0.0282 -0.0826 0.0420 -0.3613 0.4827
38 O :pz 0.0027 -0.2180 -0.2480 0.7758 -0.2327 -2.4709 -4.1461
39 O :pz -0.0134 -0.0160 -0.0727 0.0048 -0.1114 0.7374 3.7880
42 O :dzz -0.0066 -0.0138 0.0002 0.0117 -0.0107 -0.0337 0.0083
43 O :dxx -0.0028 0.0032 0.0022 -0.0125 0.0057 -0.0436 0.0413
44 O :dyy -0.0028 0.0032 0.0022 -0.0125 0.0057 -0.0436 0.0413
45 O :dzz 0.0313 0.0325 -0.0201 -0.0207 0.0036 0.3528 0.1125
46 O :dxx -0.0033 0.0152 0.0033 -0.0729 0.0126 0.1326 0.7798
47 O :dyy -0.0033 0.0152 0.0033 -0.0729 0.0126 0.1326 0.7798
48 O :dzz -0.0036 0.0287 0.0151 -0.1207 0.0241 0.1353 1.2318
52 O :fxxz -0.0057 0.0146 0.0163 -0.0481 0.0112 0.1353 0.2983
53 O :fyyz -0.0057 0.0146 0.0163 -0.0481 0.0112 0.1353 0.2983
54 O :fzzz -0.0058 0.0140 0.0163 -0.0486 0.0141 0.1140 0.2608
57 O :g500 -0.0019 -0.0021 0.0011 -0.0011 -0.0003 -0.0235 0.0121
59 O :g500 -0.0019 -0.0021 0.0011 -0.0011 -0.0003 -0.0235 0.0121
60 O :g500 -0.0027 -0.0032 0.0016 0.0012 -0.0015 -0.0214 0.0112
Orbital 8 9 10 11 12 13 14
1 C :s -0.0012 -0.0000 0.0367 0.1375 -0.0142 -0.0079 0.0000
2 C :s 0.1735 -0.0000 -0.0863 0.1488 -0.1012 -0.3123 0.0000
3 C :s 5.1826 0.0000 -0.4477 -2.5668 -2.4670 10.0230 -0.0000
4 C :s 38.3000 -0.0000 -13.5950 20.6596 1.2316 72.1538 0.0000
5 C :s -3.1084 0.0000 -8.7949 -5.9282 -0.2526 -1.0239 -0.0000
6 C :pz 0.3609 0.0000 0.2300 0.5257 0.0179 -0.7012 -0.0000
7 C :pz -3.6845 0.0000 -9.3425 -7.1701 1.5031 -5.7198 -0.0000
8 C :pz 20.4805 -0.0000 3.0974 28.9137 0.6611 46.3613 0.0000
9 C :pz -0.9792 -0.0000 -2.2204 2.5451 -0.0110 0.4549 0.0000
10 C :dxx -0.0026 0.1855 -0.0866 -0.1513 0.0656 0.0578 -0.0792
11 C :dyy -0.0026 -0.1855 -0.0866 -0.1513 0.0656 0.0578 0.0792
12 C :dzz 0.0175 0.0000 -0.0746 -0.0756 -0.3188 -0.1387 -0.0000
13 C :dxx 0.5218 -0.8130 2.4273 1.4008 -0.0536 0.5230 -0.6305
14 C :dyy 0.5218 0.8130 2.4273 1.4008 -0.0536 0.5230 0.6305
15 C :dzz -1.2888 0.0000 -1.9503 1.8808 1.8253 -1.4222 -0.0000
16 C :dxx 3.1796 0.7025 3.7824 5.5937 -3.0452 3.5187 -0.6951
17 C :dyy 3.1796 -0.7025 3.7824 5.5937 -3.0452 3.5187 0.6951
18 C :dzz 3.8186 -0.0000 1.1643 8.0297 0.1892 6.5147 0.0000
19 C :fxxz 0.0650 0.0119 0.1944 -0.0363 0.1513 0.1376 -0.1317
20 C :fyyz 0.0650 -0.0119 0.1944 -0.0363 0.1513 0.1376 0.1317
21 C :fzzz -0.0760 0.0000 0.0305 0.0806 0.0958 -0.1495 -0.0000
22 C :fxxz -1.2834 0.1046 -1.1715 -2.3581 0.8372 -2.4399 -0.4829
23 C :fyyz -1.2834 -0.1046 -1.1715 -2.3581 0.8372 -2.4399 0.4829
24 C :fzzz -1.4970 0.0000 -1.7003 -2.0393 1.1029 -2.7253 -0.0000
25 C :g500 -0.0147 0.0839 -0.0946 -0.0738 -0.0013 -0.0050 -0.0013
26 C :g500 -0.0294 0.0000 -0.1892 -0.1476 -0.0026 -0.0100 -0.0000
27 C :g500 0.1258 0.0954 0.0499 -0.1434 -0.1233 0.2025 -0.0689
28 C :g500 -0.0147 -0.0839 -0.0946 -0.0738 -0.0013 -0.0050 0.0013
29 C :g500 0.1258 -0.0954 0.0499 -0.1434 -0.1233 0.2025 0.0689
30 C :g500 0.0984 -0.0000 0.1046 -0.0268 -0.1258 0.1196 0.0000
31 O :s 0.0313 0.0000 0.0401 -0.0032 0.1441 0.0883 -0.0000
32 O :s 0.1691 0.0000 -0.1212 0.1855 0.3744 0.1937 0.0000
33 O :s 0.7633 -0.0000 3.2341 0.3666 -1.9542 0.4921 0.0000
34 O :s -6.3688 -0.0000 18.7051 9.4570 -15.6337 -23.0182 0.0000
35 O :s -40.2005 0.0000 -7.7856 -56.5584 32.0818 -61.0964 -0.0000
36 O :pz -0.2994 -0.0000 -0.1208 0.0358 -0.2368 0.4724 0.0000
37 O :pz -1.3676 0.0000 -0.9739 0.8982 -1.3211 -3.0819 -0.0000
38 O :pz 9.9349 -0.0000 -2.6177 -10.5609 2.7573 21.5845 0.0000
39 O :pz 10.6628 -0.0000 5.5193 5.4957 -7.6449 10.3349 0.0000
40 O :dxx -0.0142 -0.0001 -0.0107 -0.0047 -0.0489 -0.0339 0.0397
41 O :dyy -0.0142 0.0001 -0.0107 -0.0047 -0.0489 -0.0339 -0.0397
42 O :dzz -0.0138 0.0000 -0.0397 0.0220 -0.0938 -0.0707 -0.0000
43 O :dxx -0.0765 0.0053 -0.0235 0.0626 -0.3156 -0.2514 0.0878
44 O :dyy -0.0765 -0.0053 -0.0235 0.0626 -0.3156 -0.2514 -0.0878
45 O :dzz -0.1290 -0.0000 0.6357 0.4146 0.2886 -0.2782 0.0000
46 O :dxx -0.3302 -0.1770 1.5390 1.6472 -4.2048 -2.5279 1.5580
47 O :dyy -0.3302 0.1770 1.5390 1.6472 -4.2048 -2.5279 -1.5580
48 O :dzz -1.6792 0.0000 0.5120 2.9214 -3.3494 -4.5787 -0.0000
49 O :fxxz -0.0183 -0.0007 0.0162 0.0110 0.0168 -0.0423 -0.0195
50 O :fyyz -0.0183 0.0007 0.0162 0.0110 0.0168 -0.0423 0.0195
51 O :fzzz -0.0015 0.0000 -0.0029 -0.0038 -0.0194 -0.0089 -0.0000
52 O :fxxz -0.4609 0.0404 0.2687 0.6915 -0.4159 -1.1147 -0.3147
53 O :fyyz -0.4609 -0.0404 0.2687 0.6915 -0.4159 -1.1147 0.3147
54 O :fzzz -0.4237 0.0000 0.2591 0.5804 -0.4680 -1.0941 -0.0000
55 O :g500 -0.0047 -0.0023 0.0016 -0.0049 -0.0091 -0.0121 0.0129
56 O :g500 -0.0093 0.0000 0.0031 -0.0099 -0.0183 -0.0242 -0.0000
57 O :g500 -0.0167 -0.0047 -0.0325 0.0174 -0.0838 -0.0551 0.0432
58 O :g500 -0.0047 0.0023 0.0016 -0.0049 -0.0091 -0.0121 -0.0129
59 O :g500 -0.0167 0.0047 -0.0325 0.0174 -0.0838 -0.0551 -0.0432
60 O :g500 -0.0157 0.0000 -0.0317 0.0180 -0.0639 -0.0485 -0.0000
Orbital 15
1 C :s -0.0890
2 C :s -0.7149
3 C :s -6.0980
4 C :s 27.1597
5 C :s 7.6883
6 C :pz -0.1038
7 C :pz 19.6638
8 C :pz -17.8001
9 C :pz 1.1641
10 C :dxx 0.2749
11 C :dyy 0.2749
12 C :dzz -0.3741
13 C :dxx -4.6004
14 C :dyy -4.6004
15 C :dzz 6.1482
16 C :dxx -6.2781
17 C :dyy -6.2781
18 C :dzz -3.5278
19 C :fxxz -0.1607
20 C :fyyz -0.1607
21 C :fzzz 0.0901
22 C :fxxz 3.9192
23 C :fyyz 3.9192
24 C :fzzz 4.8597
25 C :g500 0.1758
26 C :g500 0.3516
27 C :g500 -0.2970
28 C :g500 0.1758
29 C :g500 -0.2970
30 C :g500 -0.4285
31 O :s -0.0360
32 O :s -0.3926
33 O :s -6.4374
34 O :s -38.1747
35 O :s 36.7787
36 O :pz 0.0119
37 O :pz 0.4141
38 O :pz 4.7649
39 O :pz -9.0456
42 O :dzz 0.0220
43 O :dxx -0.2141
44 O :dyy -0.2141
45 O :dzz -0.6071
46 O :dxx -5.2970
47 O :dyy -5.2970
48 O :dzz -1.1407
51 O :fzzz -0.0181
52 O :fxxz -0.8687
53 O :fyyz -0.8687
54 O :fzzz -1.0179
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :px 1.0726 -0.1623 -0.2641 0.0925 0.5782 -1.0466 -0.3133
2 C :px -0.4295 1.8180 0.5043 -3.8222 1.8384 -2.8649 10.8302
3 C :px -0.3676 -1.6677 -6.9335 1.4449 -16.1711 7.1950 -5.6263
4 C :px -0.2712 2.1526 -1.1700 -2.6377 -1.0451 -0.2077 2.0272
5 C :dxz 0.0529 0.0645 0.0224 -0.2772 -0.3552 -0.3498 0.3628
6 C :dxz -0.2001 0.6213 -0.4632 -1.2110 0.5754 0.2190 3.2626
7 C :dxz 0.0075 0.5359 -0.8297 -2.1117 -3.6913 -0.9959 1.5822
8 C :fxxx 0.0133 -0.0151 0.0271 0.0435 0.0984 0.0164 -0.0988
9 C :fxyy 0.0133 -0.0151 0.0271 0.0435 0.0984 0.0164 -0.0988
10 C :fxzz 0.0147 0.0343 0.0281 -0.0807 0.0062 -0.1276 0.0745
11 C :fxxx -0.0124 0.3325 0.4857 -0.5757 1.2861 -0.8663 1.7194
12 C :fxyy -0.0124 0.3325 0.4857 -0.5757 1.2861 -0.8663 1.7194
13 C :fxzz -0.0256 0.4338 0.4336 -0.8744 0.8400 -1.1818 1.8655
14 C :g500 0.0164 -0.0190 0.0159 0.0062 -0.1122 -0.0624 -0.0769
15 C :g500 0.0164 -0.0190 0.0159 0.0062 -0.1122 -0.0624 -0.0769
16 C :g500 0.0158 -0.0089 0.0193 -0.0201 -0.1641 -0.1185 -0.0928
17 O :px 0.9730 -0.2123 -0.0171 -0.4619 0.3399 0.4224 -0.5325
18 O :px -0.0098 -0.0374 0.2076 0.0186 -0.6585 -0.6780 -0.4403
19 O :px -0.0109 -1.9668 0.4631 5.3919 6.1405 6.0507 -10.0254
20 O :px -0.1790 -1.2997 4.4545 4.3989 5.6842 -0.9677 -3.8535
21 O :dxz -0.0245 0.0032 -0.0048 0.0041 0.0316 0.0801 0.0653
22 O :dxz -0.0867 0.2449 0.0430 -0.5445 -0.4475 -0.6375 1.0713
23 O :dxz -0.0652 0.5145 -0.6149 -1.4030 -0.2285 0.5381 4.9065
24 O :fxxx -0.0017 0.0029 0.0040 -0.0065 -0.0178 -0.0177 0.0092
25 O :fxyy -0.0017 0.0029 0.0040 -0.0065 -0.0178 -0.0177 0.0092
26 O :fxzz 0.0137 -0.0187 0.0022 0.0371 0.0211 0.0264 -0.0969
27 O :fxxx 0.0010 0.0743 0.0678 -0.2152 -0.3954 -0.4643 0.2667
28 O :fxyy 0.0010 0.0743 0.0678 -0.2152 -0.3954 -0.4643 0.2667
29 O :fxzz 0.0126 -0.0016 0.1389 -0.0285 -0.4672 -0.5494 -0.4718
30 O :g500 0.0036 -0.0053 -0.0086 0.0099 0.0333 0.0458 0.0068
31 O :g500 0.0036 -0.0053 -0.0086 0.0099 0.0333 0.0458 0.0068
32 O :g500 -0.0012 0.0027 -0.0128 -0.0082 0.0246 0.0414 0.0712
Orbital 8 9 10 11
1 C :px 0.0000 0.6012 0.7397 0.8488
2 C :px -0.0000 -1.4787 -2.2243 -8.9850
3 C :px 0.0000 -0.6230 17.3596 0.1407
4 C :px -0.0000 -0.8491 0.0772 -0.8565
5 C :dxz 0.0000 -0.2136 1.0510 -1.6633
6 C :dxz -0.0000 -2.2491 -5.7994 2.0749
7 C :dxz -0.0000 -2.1982 2.3224 -1.9516
8 C :fxxx 0.0140 0.0147 -0.1720 0.2375
9 C :fxyy -0.0419 0.0147 -0.1720 0.2375
10 C :fxzz -0.0000 -0.3086 -0.2674 -0.1280
11 C :fxxx -0.2366 -0.1286 -1.9236 -1.1654
12 C :fxyy 0.7097 -0.1286 -1.9236 -1.1654
13 C :fxzz -0.0000 -2.1733 -2.0043 -0.6465
14 C :g500 -0.0232 0.0689 0.4911 -0.4217
15 C :g500 0.0695 0.0689 0.4911 -0.4217
16 C :g500 0.0000 -0.1465 0.4602 -0.4267
17 O :px 0.0000 -0.4559 0.1999 -0.4270
18 O :px -0.0000 0.3632 1.0929 -3.6149
19 O :px 0.0000 8.0615 -4.1647 23.9224
20 O :px -0.0000 1.6543 -4.0406 1.8438
21 O :dxz 0.0000 0.0587 -0.0264 0.0964
22 O :dxz -0.0000 -0.8968 0.1372 -2.2262
23 O :dxz -0.0000 1.3674 1.4386 -4.1348
24 O :fxxx -0.0039 -0.0132 0.0252 -0.0672
25 O :fxyy 0.0118 -0.0132 0.0252 -0.0672
26 O :fxzz 0.0000 0.0241 -0.0351 0.1327
27 O :fxxx 0.0441 -0.2789 0.4494 -1.9434
28 O :fxyy -0.1323 -0.2789 0.4494 -1.9434
29 O :fxzz -0.0000 -0.7109 0.2799 -1.4308
30 O :g500 -0.0046 0.0579 -0.0317 0.0980
31 O :g500 0.0138 0.0579 -0.0317 0.0980
32 O :g500 -0.0000 0.0814 0.0295 0.0163
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :py 1.0726 -0.1623 -0.2641 0.0925 0.5782 -1.0466 -0.3133
2 C :py -0.4295 1.8180 0.5043 -3.8222 1.8384 -2.8649 10.8302
3 C :py -0.3676 -1.6677 -6.9335 1.4449 -16.1711 7.1950 -5.6263
4 C :py -0.2712 2.1526 -1.1700 -2.6377 -1.0451 -0.2077 2.0272
5 C :dyz 0.0529 0.0645 0.0224 -0.2772 -0.3552 -0.3498 0.3628
6 C :dyz -0.2001 0.6213 -0.4632 -1.2110 0.5754 0.2190 3.2626
7 C :dyz 0.0075 0.5359 -0.8297 -2.1117 -3.6913 -0.9959 1.5822
8 C :fxxy 0.0133 -0.0151 0.0271 0.0435 0.0984 0.0164 -0.0988
9 C :fyyy 0.0133 -0.0151 0.0271 0.0435 0.0984 0.0164 -0.0988
10 C :fyzz 0.0147 0.0343 0.0281 -0.0807 0.0062 -0.1276 0.0745
11 C :fxxy -0.0124 0.3325 0.4857 -0.5757 1.2861 -0.8663 1.7194
12 C :fyyy -0.0124 0.3325 0.4857 -0.5757 1.2861 -0.8663 1.7194
13 C :fyzz -0.0256 0.4338 0.4336 -0.8744 0.8400 -1.1818 1.8655
14 C :g500 0.0164 -0.0190 0.0159 0.0062 -0.1122 -0.0624 -0.0769
15 C :g500 0.0164 -0.0190 0.0159 0.0062 -0.1122 -0.0624 -0.0769
16 C :g500 0.0158 -0.0089 0.0193 -0.0201 -0.1641 -0.1185 -0.0928
17 O :py 0.9730 -0.2123 -0.0171 -0.4619 0.3399 0.4224 -0.5325
18 O :py -0.0098 -0.0374 0.2076 0.0186 -0.6585 -0.6780 -0.4403
19 O :py -0.0109 -1.9668 0.4631 5.3919 6.1405 6.0507 -10.0254
20 O :py -0.1790 -1.2997 4.4545 4.3989 5.6842 -0.9677 -3.8535
21 O :dyz -0.0245 0.0032 -0.0048 0.0041 0.0316 0.0801 0.0653
22 O :dyz -0.0867 0.2449 0.0430 -0.5445 -0.4475 -0.6375 1.0713
23 O :dyz -0.0652 0.5145 -0.6149 -1.4030 -0.2285 0.5381 4.9065
24 O :fxxy -0.0017 0.0029 0.0040 -0.0065 -0.0178 -0.0177 0.0092
25 O :fyyy -0.0017 0.0029 0.0040 -0.0065 -0.0178 -0.0177 0.0092
26 O :fyzz 0.0137 -0.0187 0.0022 0.0371 0.0211 0.0264 -0.0969
27 O :fxxy 0.0010 0.0743 0.0678 -0.2152 -0.3954 -0.4643 0.2667
28 O :fyyy 0.0010 0.0743 0.0678 -0.2152 -0.3954 -0.4643 0.2667
29 O :fyzz 0.0126 -0.0016 0.1389 -0.0285 -0.4672 -0.5494 -0.4718
30 O :g500 0.0036 -0.0053 -0.0086 0.0099 0.0333 0.0458 0.0068
31 O :g500 0.0036 -0.0053 -0.0086 0.0099 0.0333 0.0458 0.0068
32 O :g500 -0.0012 0.0027 -0.0128 -0.0082 0.0246 0.0414 0.0712
Orbital 8 9 10 11
1 C :py -0.0000 0.6012 0.7397 0.8488
2 C :py -0.0000 -1.4787 -2.2243 -8.9850
3 C :py -0.0000 -0.6230 17.3596 0.1407
4 C :py -0.0000 -0.8491 0.0772 -0.8565
5 C :dyz -0.0000 -0.2136 1.0510 -1.6633
6 C :dyz -0.0000 -2.2491 -5.7994 2.0749
7 C :dyz -0.0000 -2.1982 2.3224 -1.9516
8 C :fxxy -0.0419 0.0147 -0.1720 0.2375
9 C :fyyy 0.0140 0.0147 -0.1720 0.2375
10 C :fyzz -0.0000 -0.3086 -0.2674 -0.1280
11 C :fxxy 0.7097 -0.1286 -1.9236 -1.1654
12 C :fyyy -0.2366 -0.1286 -1.9236 -1.1654
13 C :fyzz -0.0000 -2.1733 -2.0043 -0.6465
14 C :g500 0.0695 0.0689 0.4911 -0.4217
15 C :g500 -0.0232 0.0689 0.4911 -0.4217
16 C :g500 0.0000 -0.1465 0.4602 -0.4267
17 O :py 0.0000 -0.4559 0.1999 -0.4270
18 O :py -0.0000 0.3632 1.0929 -3.6149
19 O :py 0.0000 8.0615 -4.1647 23.9224
20 O :py 0.0000 1.6543 -4.0406 1.8438
21 O :dyz 0.0000 0.0587 -0.0264 0.0964
22 O :dyz -0.0000 -0.8968 0.1372 -2.2262
23 O :dyz -0.0000 1.3674 1.4386 -4.1348
24 O :fxxy 0.0118 -0.0132 0.0252 -0.0672
25 O :fyyy -0.0039 -0.0132 0.0252 -0.0672
26 O :fyzz 0.0000 0.0241 -0.0351 0.1327
27 O :fxxy -0.1323 -0.2789 0.4494 -1.9434
28 O :fyyy 0.0441 -0.2789 0.4494 -1.9434
29 O :fyzz -0.0000 -0.7109 0.2799 -1.4308
30 O :g500 0.0138 0.0579 -0.0317 0.0980
31 O :g500 -0.0046 0.0579 -0.0317 0.0980
32 O :g500 0.0000 0.0814 0.0295 0.0163
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :dxy 0.3709 -0.1584 1.0330 0.4483 -2.3752 -1.1708 0.0000
2 C :dxy -1.6261 -1.2609 -7.6360 -6.7487 9.8508 10.8717 0.0000
3 C :dxy 1.4050 -1.3903 0.6498 -0.9123 -0.9605 0.1311 0.0000
4 C :fxyz 0.0237 -0.2633 -0.2276 -0.4200 -0.2416 0.7908 0.0000
5 C :fxyz 0.2092 -0.9657 -0.0819 -2.9435 0.3128 1.3382 0.0000
6 C :g500 0.1678 -0.0026 0.5960 0.3764 -1.0623 -0.8340 -0.2934
7 C :g500 0.1678 -0.0026 0.5960 0.3764 -1.0623 -0.8340 0.2934
8 C :g500 0.1909 -0.1377 0.5433 0.0639 -1.1010 -0.5748 -0.0000
9 O :dxy -0.0003 0.0793 0.0246 0.0280 -0.0199 -0.0678 0.0000
10 O :dxy 0.0106 0.1756 0.0816 0.4718 -0.2891 -0.4419 -0.0000
11 O :dxy -0.3540 3.1160 1.3706 4.5125 0.3193 -3.4701 -0.0000
12 O :fxyz -0.0013 -0.0390 -0.0350 -0.0580 0.0117 0.1134 0.0000
13 O :fxyz 0.0808 -0.6294 -0.3399 -0.9792 -0.7313 2.1227 0.0000
14 O :g500 -0.0047 0.0258 0.0073 0.0482 -0.0074 -0.0240 0.0121
15 O :g500 -0.0047 0.0258 0.0073 0.0482 -0.0074 -0.0240 -0.0121
16 O :g500 -0.0095 0.0864 0.0544 0.1134 0.0584 -0.2061 0.0000
Orbital 8 9 10
1 C :dxy -1.3770 0.2359 -0.8635
2 C :dxy 1.8739 -2.5600 9.1118
3 C :dxy -0.7870 -0.2268 -0.4229
4 C :fxyz -0.2210 -0.3108 -0.6213
5 C :fxyz -1.5481 -1.1796 0.3432
6 C :g500 -0.5180 0.3196 -1.0534
7 C :g500 -0.5180 0.3196 -1.0534
8 C :g500 -0.7680 -0.9658 -1.1246
9 O :dxy 0.2056 0.0260 0.1037
10 O :dxy 0.7161 1.2154 0.2104
11 O :dxy 2.3605 1.1743 -0.4784
12 O :fxyz -0.0302 -0.1693 -0.1077
13 O :fxyz -1.8353 0.3164 -0.0273
14 O :g500 0.1382 0.0391 0.0224
15 O :g500 0.1382 0.0391 0.0224
16 O :g500 0.2025 0.0044 0.1197
Total CPU time used in SIRIUS : 2.56 seconds
Total wall time used in SIRIUS : 0.94 seconds
Date and time (Linux) : Wed Jan 22 13:52:57 2020
Host name : nazare053.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 337
Number of t2 amplitudes : 118408
Total number of amplitudes in ccsd : 118745
Iter. 1: Coupled cluster MP2 energy : -108.7534562325544556
Iter. 1: Coupled cluster CC2 energy : -108.7534502536258145
Iter. 2: Coupled cluster CC2 energy : -108.7548310448195821
Iter. 3: Coupled cluster CC2 energy : -108.7549704319791744
Iter. 4: Coupled cluster CC2 energy : -108.7549226243813223
Iter. 5: Coupled cluster CC2 energy : -108.7549195603736649
Iter. 6: Coupled cluster CC2 energy : -108.7549231598285360
Iter. 7: Coupled cluster CC2 energy : -108.7549231552075355
CC2 energy converged to within 0.10D-07 is -108.754923155208
Final 2-norm of the CC vector function: 1.74614210D-05
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.3264696244
Total MP2 energy: -108.7534562326
Total CC2 energy: -108.7549231552
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 118745
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.221
Start vector guessed from diagonal
... selected element no.222
Start vector guessed from diagonal
... selected element no.166
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3926076508 10.6833976290
2 0.4528270759 12.3220515425
3 0.4974729387 13.5369272678
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.362315504433667
@@ 1 2 -108.302096079326631
@@ 1 3 -108.257450216551220
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6834 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1235 %
Double Excitation Contribution : 2.8765 %
||T1||/||T2|| : 5.8108
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.978795 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 221 166 | 24476 | -0.045516 |
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | 0.063376 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.070780 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.037225 |
| 1 1 1 1 | 6 1 5 5 | 226 221 | 25646 | -0.043824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.197103
Printed all double excitations greater than 0.033920
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2364 %
Double Excitation Contribution : 2.7636 %
||T1||/||T2|| : 5.9316
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 166 | | 0.204099 |
| 1 1 | 2 5 | 222 | | 0.947571 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.052158 |
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.087278 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | -0.049139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.197217
Printed all double excitations greater than 0.033248
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.5369 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4800 %
Double Excitation Contribution : 4.5200 %
||T1||/||T2|| : 4.5961
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 166 | | 0.947827 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 166 166 | 13861 | -0.073989 |
| 1 1 1 1 | 3 1 4 4 | 168 166 | 14194 | 0.058327 |
| 1 1 1 1 | 2 1 5 4 | 222 166 | 24697 | 0.059260 |
| 2 1 2 1 | 3 1 1 4 | 278 166 | 38669 | -0.044060 |
| 3 1 3 1 | 3 1 1 4 | 309 166 | 47752 | -0.044060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.195428
Printed all double excitations greater than 0.042521
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 237153
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.221
Start vector guessed from diagonal
... selected element no.222
Start vector guessed from diagonal
... selected element no.166
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3635703188 9.8932516326
2 0.4207963864 11.4504521454
3 0.4695723225 12.7777128820
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.391352836393850
@@ 1 2 -108.334126768772791
@@ 1 3 -108.285350832705717
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4307 %
Double Excitation Contribution (+/-): 0.1375 % / 0.4319 %
||T1||/||T2|| : 13.2155
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.885516 |
| 1 1 | 2 5 | 222 | | 0.416130 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.022499 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | -0.015455 |
| 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | -0.021610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.199430
Printed all double excitations greater than 0.015091
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2679 %
Double Excitation Contribution (+/-): 0.1510 % / 0.5811 %
||T1||/||T2|| : 11.6443
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | -0.425820 |
| 1 1 | 2 5 | 222 | | 0.868596 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.041701 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | -0.024725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.199267
Printed all double excitations greater than 0.017113
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6784 %
Double Excitation Contribution (+/-): 0.4221 % / 0.8995 %
||T1||/||T2|| : 8.6409
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 166 | | 0.955186 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 4 4 | 168 166 | (-) 14194 | 0.024757 |
| 1 1 1 1 | 2 1 5 4 | 222 166 | (+) 24697 | 0.023166 |
| 1 1 1 1 | 2 1 5 4 | 222 166 | (-) 24697 | 0.026591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.198674
Printed all double excitations greater than 0.022992
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no. 94
Start vector guessed from diagonal
... selected element no.126
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3835248237 10.4362413305
2 0.5091036567 13.8534152057
3 0.5891734918 16.0322262515
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.371398331553934
@@ 2 2 -108.245819498489070
@@ 2 3 -108.165749663413365
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5944 %
Double Excitation Contribution : 3.4056 %
||T1||/||T2|| : 5.3257
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.973717 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.080447 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.090444 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.043396 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.057791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.196565
Printed all double excitations greater than 0.036909
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3221 %
Double Excitation Contribution : 4.6779 %
||T1||/||T2|| : 4.5141
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.953496 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 31 30 3 3 | 93 140 | 31507 | -0.075220 |
| 2 1 1 1 | 2 30 4 3 | 95 140 | 31509 | 0.052422 |
| 2 1 1 1 | 25 30 5 3 | 149 140 | 31563 | 0.057748 |
| 2 1 1 1 | 29 30 5 3 | 153 140 | 31567 | -0.047852 |
| 2 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.047968 |
| 1 1 2 1 | 50 30 1 3 | 205 140 | 31619 | -0.049703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.195266
Printed all double excitations greater than 0.043257
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2601 %
Double Excitation Contribution : 2.7399 %
||T1||/||T2|| : 5.9580
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 126 | | 0.959559 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.047387 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.061239 |
| 2 1 1 1 | 27 23 3 4 | 89 188 | 42351 | -0.041387 |
| 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.034560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.197241
Printed all double excitations greater than 0.033105
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no. 94
Start vector guessed from diagonal
... selected element no.126
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3610803689 9.8254966489
2 0.5060048656 13.7690928088
3 0.5377702022 14.6334715895
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.393842786302542
@@ 2 2 -108.248918289650661
@@ 2 3 -108.217152952979745
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3623 %
Double Excitation Contribution (+/-): 0.1234 % / 0.5143 %
||T1||/||T2|| : 12.4829
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.960563 |
| 2 1 | 3 5 | 127 | | 0.221673 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.022492 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.032704 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | (-) 42014 | 0.022984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.199361
Printed all double excitations greater than 0.015971
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4049 %
Double Excitation Contribution (+/-): 0.4622 % / 1.1329 %
||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 1 | 1 4 | 94 | | 0.960786 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | 0.034564 |
| 2 1 1 1 | 2 30 4 3 | 95 140 | (-) 31509 | -0.027322 |
| 2 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | -0.028757 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
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 : 14.6335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3072 %
Double Excitation Contribution (+/-): 0.1528 % / 0.5400 %
||T1||/||T2|| : 11.9721
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 126 | | 0.896982 |
| 2 1 | 3 5 | 127 | | -0.333778 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.025633 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.024710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.199306
Printed all double excitations greater than 0.016648
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no. 94
Start vector guessed from diagonal
... selected element no.126
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3835248237 10.4362413305
2 0.5091036567 13.8534152057
3 0.5891734918 16.0322262515
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.371398331553834
@@ 3 2 -108.245819498488927
@@ 3 3 -108.165749663412853
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5944 %
Double Excitation Contribution : 3.4056 %
||T1||/||T2|| : 5.3257
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.973717 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.080447 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.090444 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.043396 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.057791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.196565
Printed all double excitations greater than 0.036909
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3221 %
Double Excitation Contribution : 4.6779 %
||T1||/||T2|| : 4.5141
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.953496 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 31 30 3 3 | 93 140 | 31507 | -0.075220 |
| 3 1 1 1 | 2 30 4 3 | 95 140 | 31509 | 0.052422 |
| 3 1 1 1 | 25 30 5 3 | 149 140 | 31563 | 0.057748 |
| 3 1 1 1 | 29 30 5 3 | 153 140 | 31567 | -0.047852 |
| 3 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.049703 |
| 1 1 3 1 | 34 30 1 3 | 205 140 | 31619 | -0.047968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.195266
Printed all double excitations greater than 0.043257
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2601 %
Double Excitation Contribution : 2.7399 %
||T1||/||T2|| : 5.9580
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 126 | | 0.959559 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.047387 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.061239 |
| 3 1 1 1 | 27 23 3 4 | 89 188 | 42351 | -0.041387 |
| 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.034560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.197241
Printed all double excitations greater than 0.033105
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no. 94
Start vector guessed from diagonal
... selected element no.126
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3610803689 9.8254966489
2 0.5060048656 13.7690928088
3 0.5377702022 14.6334715895
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.393842786302500
@@ 3 2 -108.248918289650518
@@ 3 3 -108.217152952979220
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3623 %
Double Excitation Contribution (+/-): 0.1234 % / 0.5143 %
||T1||/||T2|| : 12.4829
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.960563 |
| 3 1 | 3 5 | 127 | | 0.221673 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.022492 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.032704 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | (-) 42014 | 0.022984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.199361
Printed all double excitations greater than 0.015971
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4049 %
Double Excitation Contribution (+/-): 0.4622 % / 1.1329 %
||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 | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.960786 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | 0.034564 |
| 3 1 1 1 | 2 30 4 3 | 95 140 | (-) 31509 | -0.027322 |
| 3 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | -0.028757 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
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 : 14.6335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3072 %
Double Excitation Contribution (+/-): 0.1528 % / 0.5400 %
||T1||/||T2|| : 11.9721
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 126 | | 0.896982 |
| 3 1 | 3 5 | 127 | | -0.333778 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.025633 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.024710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.199306
Printed all double excitations greater than 0.016648
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 99072
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 65
Start vector guessed from diagonal
... selected element no. 49
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6890411878 18.7497644968
2 0.8173029037 22.2399433292
3 1.0183426907 27.7105142145
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.065881967442408
@@ 4 2 -107.937620251481988
@@ 4 3 -107.736580464491723
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.7498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8790 %
Double Excitation Contribution : 3.1210 %
||T1||/||T2|| : 5.5714
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.979005 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.048630 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | 0.062121 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | 0.060205 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | 72869 | -0.048183 |
| 4 1 1 1 | 4 44 5 3 | 68 154 | 72870 | -0.046752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.196854
Printed all double excitations greater than 0.035333
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.2399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6573 %
Double Excitation Contribution : 4.3427 %
||T1||/||T2|| : 4.6933
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 49 | | 0.966777 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 6 1 3 | 12 116 | 67418 | -0.065414 |
| 4 1 1 1 | 14 6 1 3 | 14 116 | 67420 | 0.046087 |
| 4 1 1 1 | 2 6 2 3 | 18 116 | 67424 | 0.041852 |
| 4 1 1 1 | 13 7 1 3 | 13 117 | 67561 | -0.048070 |
| 2 1 3 1 | 13 6 1 3 | 124 116 | 67530 | -0.048070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.195609
Printed all double excitations greater than 0.041678
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.7105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2608 %
Double Excitation Contribution : 4.7392 %
||T1||/||T2|| : 4.4834
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | -0.677270 |
| 3 2 | 1 1 | 81 | | -0.677270 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | -0.048125 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | -0.048125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.195203
Printed all double excitations greater than 0.043539
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 198002
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 65
Start vector guessed from diagonal
... selected element no. 49
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6747254247 18.3602127690
2 0.8166906358 22.2232826704
3 1.0137633313 27.5859035060
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.080197730459943
@@ 4 2 -107.938232519446430
@@ 4 3 -107.741159823905747
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.3602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3971 %
Double Excitation Contribution (+/-): 0.1155 % / 0.4874 %
||T1||/||T2|| : 12.8396
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.991108 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | -0.022815 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.027930 |
| 4 1 1 1 | 4 44 5 3 | 68 154 | (-) 72870 | 0.019301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.199396
Printed all double excitations greater than 0.015530
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.2233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5007 %
Double Excitation Contribution (+/-): 0.4146 % / 1.0847 %
||T1||/||T2|| : 8.1053
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 49 | | 0.981902 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 6 1 3 | 12 116 | (-) 67418 | 0.031769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.198495
Printed all double excitations greater than 0.024489
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.5859 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3209 %
Double Excitation Contribution (+/-): 0.5768 % / 1.1023 %
||T1||/||T2|| : 7.6521
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | -0.683708 |
| 3 2 | 1 1 | 81 | | -0.683708 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 3 | 95 63 | (-) 14107 | 0.005537 |
| 3 2 1 1 | 5 1 4 3 | 98 63 | (-) 14110 | 0.006839 |
| 3 2 1 1 | 3 1 5 3 | 127 63 | (-) 14139 | -0.007166 |
| 3 2 1 1 | 5 1 5 3 | 129 63 | (-) 14141 | 0.005463 |
| 3 2 1 1 | 1 2 3 4 | 63 95 | (-) 21307 | -0.005537 |
| 3 2 1 1 | 1 5 3 4 | 63 98 | (-) 21985 | -0.006839 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.009584 |
| 3 2 1 1 | 3 1 5 5 | 127 125 | (-) 28151 | 0.009599 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.009584 |
| 3 2 1 1 | 1 3 3 5 | 63 127 | (-) 28539 | 0.007166 |
| 3 2 1 1 | 1 3 5 5 | 125 127 | (-) 28601 | -0.009599 |
| 3 2 1 1 | 1 5 3 5 | 63 129 | (-) 28991 | -0.005463 |
| 4 2 2 1 | 9 1 1 3 | 164 63 | (-) 14176 | -0.006168 |
| 1 2 3 1 | 41 1 1 3 | 212 63 | (-) 14224 | -0.006164 |
| 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | 0.005929 |
| 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | -0.005929 |
| 3 1 1 2 | 1 2 3 1 | 63 157 | (-) 35319 | 0.006164 |
| 3 1 1 2 | 1 25 3 1 | 63 180 | (-) 40517 | -0.006168 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | 0.017883 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | -0.019731 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | -0.017383 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | 0.018763 |
| 4 1 1 1 | 8 27 1 4 | 8 192 | (+) 78206 | -0.005232 |
| 4 1 1 1 | 8 27 1 4 | 8 192 | (-) 78206 | 0.005224 |
| 4 1 1 1 | 10 27 1 4 | 10 192 | (+) 78208 | -0.009272 |
| 4 1 1 1 | 10 27 1 4 | 10 192 | (-) 78208 | 0.009493 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | 0.014411 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.015756 |
| 4 1 1 1 | 3 27 2 4 | 19 192 | (+) 78217 | 0.006602 |
| 4 1 1 1 | 3 27 2 4 | 19 192 | (-) 78217 | -0.007003 |
| 4 1 1 1 | 11 27 4 4 | 59 192 | (-) 78257 | 0.009927 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | -0.018845 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | 0.024047 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.006317 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.005211 |
| 4 1 1 1 | 16 27 4 4 | 64 192 | (+) 78262 | 0.016324 |
| 4 1 1 1 | 16 27 4 4 | 64 192 | (-) 78262 | -0.019859 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | -0.006650 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | 0.007855 |
| 4 1 1 1 | 5 27 5 4 | 69 192 | (+) 78267 | -0.007429 |
| 4 1 1 1 | 5 27 5 4 | 69 192 | (-) 78267 | 0.008743 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.011452 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | 0.012184 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | -0.014084 |
| 4 1 1 1 | 6 28 1 4 | 6 193 | (+) 78346 | -0.008136 |
| 4 1 1 1 | 6 28 1 4 | 6 193 | (-) 78346 | 0.008709 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | (+) 78348 | 0.008777 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | -0.009000 |
| 4 1 1 1 | 2 45 3 5 | 34 265 | (+) 88598 | -0.006437 |
| 4 1 1 1 | 2 45 3 5 | 34 265 | (-) 88598 | 0.008605 |
| 4 1 1 1 | 10 45 3 5 | 42 265 | (-) 88606 | -0.005253 |
| 4 1 1 1 | 3 46 1 5 | 3 266 | (+) 88709 | 0.016324 |
| 4 1 1 1 | 3 46 1 5 | 3 266 | (-) 88709 | -0.019859 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | -0.006650 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | 0.007855 |
| 4 1 1 1 | 8 46 1 5 | 8 266 | (+) 88714 | -0.007429 |
| 4 1 1 1 | 8 46 1 5 | 8 266 | (-) 88714 | 0.008743 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.011452 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | -0.014084 |
| 4 1 1 1 | 8 46 4 5 | 56 266 | (-) 88762 | 0.008709 |
| 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | -0.009000 |
| 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | -0.012184 |
| 4 1 1 1 | 6 53 5 5 | 70 273 | (+) 89770 | 0.008136 |
| 3 1 2 1 | 15 26 1 4 | 95 191 | (+) 78151 | -0.006437 |
| 3 1 2 1 | 15 26 1 4 | 95 191 | (-) 78151 | 0.008605 |
| 3 1 2 1 | 23 26 1 4 | 103 191 | (-) 78159 | -0.005253 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | 0.017883 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | -0.019731 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | -0.017383 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | 0.018763 |
| 3 1 2 1 | 9 45 1 5 | 89 265 | (+) 88653 | -0.005232 |
| 3 1 2 1 | 9 45 1 5 | 89 265 | (-) 88653 | 0.005224 |
| 3 1 2 1 | 11 45 1 5 | 91 265 | (+) 88655 | -0.009272 |
| 3 1 2 1 | 11 45 1 5 | 91 265 | (-) 88655 | 0.009493 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | 0.014411 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | -0.015756 |
| 3 1 2 1 | 20 45 1 5 | 100 265 | (+) 88664 | 0.006602 |
| 3 1 2 1 | 20 45 1 5 | 100 265 | (-) 88664 | -0.007003 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.012758 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | -0.015765 |
| 3 1 2 1 | 7 46 1 5 | 87 266 | (-) 88793 | 0.009180 |
| 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | -0.010493 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.012758 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | -0.015765 |
| 2 1 3 1 | 6 27 1 4 | 117 192 | (-) 78315 | 0.009180 |
| 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | -0.010493 |
| 2 1 3 1 | 29 45 1 5 | 140 265 | (-) 88704 | 0.009927 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | -0.018845 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | 0.024047 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.006317 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.005211 |
| 4 2 1 2 | 2 3 3 1 | 34 278 | (+) 90444 | -0.008777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.198314
Printed all double excitations greater than 0.005183
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 337
Number of t2 amplitudes : 118408
Total number of amplitudes in ccsd : 118745
Iter. 1: Coupled cluster RSTAR energy : -108.7549231552075355
Iter. 1: Coupled cluster CCSD energy : -108.7605718157580412
Iter. 2: Coupled cluster CCSD energy : -108.7643485571644675
Iter. 3: Coupled cluster CCSD energy : -108.7644379623761210
Iter. 4: Coupled cluster CCSD energy : -108.7643571670956391
Iter. 5: Coupled cluster CCSD energy : -108.7643600049900527
Iter. 6: Coupled cluster CCSD energy : -108.7643612999230811
Iter. 7: Coupled cluster CCSD energy : -108.7643607586162631
Iter. 8: Coupled cluster CCSD energy : -108.7643606829448260
Iter. 9: Coupled cluster CCSD energy : -108.7643607032602802
Iter. 10: Coupled cluster CCSD energy : -108.7643607009884903
CCSD energy converged to within 0.10D-07 is -108.764360700988
Final 2-norm of the CC vector function: 3.99617290D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.3264696244
Total RSTAR energy: -108.7549231552
Total CCSD energy: -108.7643607010
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 118745
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3927084291 10.6861399469
2 0.4514255627 12.2839144292
3 0.5079443590 13.8218691104
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.371652271882738
@@ 1 2 -108.312935138275648
@@ 1 3 -108.256416341976077
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3751 %
Double Excitation Contribution : 3.6249 %
||T1||/||T2|| : 5.1562
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.974484 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 221 166 | 24476 | -0.043134 |
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | 0.065803 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.084877 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.049898 |
| 1 1 1 1 | 6 1 5 5 | 226 221 | 25646 | -0.058394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.196342
Printed all double excitations greater than 0.038078
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2810 %
Double Excitation Contribution : 3.7190 %
||T1||/||T2|| : 5.0881
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 222 | | 0.949439 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.065274 |
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.100650 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | -0.077197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.196246
Printed all double excitations greater than 0.038569
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6790 %
Double Excitation Contribution : 4.3210 %
||T1||/||T2|| : 4.7056
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 166 | | 0.953619 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 166 166 | 13861 | -0.063898 |
| 1 1 1 1 | 3 1 4 4 | 168 166 | 14194 | 0.053380 |
| 1 1 1 1 | 7 1 4 4 | 172 166 | 14872 | 0.044269 |
| 1 1 1 1 | 2 1 5 4 | 222 166 | 24697 | 0.060642 |
| 1 1 1 1 | 6 1 5 4 | 226 166 | 25591 | -0.046423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.195631
Printed all double excitations greater than 0.041574
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 237153
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3637976541 9.8994377409
2 0.4206982245 11.4477810243
3 0.4756719153 12.9436912452
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.400563046871000
@@ 1 2 -108.343662476450902
@@ 1 3 -108.288688785684982
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3276 %
Double Excitation Contribution (+/-): 0.1280 % / 0.5444 %
||T1||/||T2|| : 12.1541
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.884581 |
| 1 1 | 2 5 | 222 | | 0.416567 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.024378 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | -0.017540 |
| 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | -0.025466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.199326
Printed all double excitations greater than 0.016400
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1227 %
Double Excitation Contribution (+/-): 0.1349 % / 0.7424 %
||T1||/||T2|| : 10.6293
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | -0.424594 |
| 1 1 | 2 5 | 222 | | 0.867371 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.046459 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | -0.029510 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.199121
Printed all double excitations greater than 0.018733
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7661 %
Double Excitation Contribution (+/-): 0.3663 % / 0.8677 %
||T1||/||T2|| : 8.9466
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 166 | | 0.950371 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 222 166 | (+) 24697 | 0.025848 |
| 1 1 1 1 | 2 1 5 4 | 222 166 | (-) 24697 | 0.028798 |
| 1 1 1 1 | 6 1 5 4 | 226 166 | (-) 25591 | -0.023231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.198762
Printed all double excitations greater than 0.022216
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3822502400 10.4015581450
2 0.5186224158 14.1124338152
3 0.5881450561 16.0042410926
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.382110460987235
@@ 2 2 -108.245738285225229
@@ 2 3 -108.176215644892835
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6751 %
Double Excitation Contribution : 4.3249 %
||T1||/||T2|| : 4.7034
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.968704 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.084569 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.103340 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.053496 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.075790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.195627
Printed all double excitations greater than 0.041593
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5901 %
Double Excitation Contribution : 4.4099 %
||T1||/||T2|| : 4.6558
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.951926 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 31 30 3 3 | 93 140 | 31507 | -0.062549 |
| 2 1 1 1 | 2 30 4 3 | 95 140 | 31509 | 0.045752 |
| 2 1 1 1 | 25 30 5 3 | 149 140 | 31563 | 0.061228 |
| 2 1 1 1 | 29 30 5 3 | 153 140 | 31567 | -0.053832 |
| 1 1 2 1 | 50 30 1 3 | 205 140 | 31619 | -0.043243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.195540
Printed all double excitations greater than 0.042000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0042 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4887 %
Double Excitation Contribution : 3.5113 %
||T1||/||T2|| : 5.2421
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 126 | | 0.955899 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.050723 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.073584 |
| 2 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.041088 |
| 2 1 1 1 | 27 23 3 4 | 89 188 | 42351 | -0.052417 |
| 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.038213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.196457
Printed all double excitations greater than 0.037477
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3597803308 9.7901208123
2 0.5141692518 13.9912570602
3 0.5370485436 14.6138342603
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.404580370198289
@@ 2 2 -108.250191449169790
@@ 2 3 -108.227312157350852
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1712 %
Double Excitation Contribution (+/-): 0.1097 % / 0.7191 %
||T1||/||T2|| : 10.9385
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.959416 |
| 2 1 | 3 5 | 127 | | 0.223164 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.027831 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.040114 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.019679 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | (-) 42014 | 0.030910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.199169
Printed all double excitations greater than 0.018208
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5422 %
Double Excitation Contribution (+/-): 0.3728 % / 1.0851 %
||T1||/||T2|| : 8.2216
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.948761 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | 0.029184 |
| 2 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | -0.030563 |
| 2 1 1 1 | 29 30 5 3 | 153 140 | (-) 31567 | 0.026743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9501
Printed all single excitations greater than 0.198537
Printed all double excitations greater than 0.024148
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1058 %
Double Excitation Contribution (+/-): 0.1482 % / 0.7460 %
||T1||/||T2|| : 10.5275
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 126 | | 0.889180 |
| 2 1 | 3 5 | 127 | | -0.331491 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.030715 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.030566 |
| 2 1 1 1 | 26 23 3 4 | 88 188 | (-) 42350 | 0.019387 |
| 2 1 1 1 | 27 23 3 4 | 89 188 | (-) 42351 | 0.020891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9504
Printed all single excitations greater than 0.199104
Printed all double excitations greater than 0.018913
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3822502400 10.4015581450
2 0.5186224158 14.1124338152
3 0.5881450561 16.0042410926
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.382110460987207
@@ 3 2 -108.245738285225215
@@ 3 3 -108.176215644893233
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6751 %
Double Excitation Contribution : 4.3249 %
||T1||/||T2|| : 4.7034
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.968704 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.084569 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.103340 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.053496 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.075790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.195627
Printed all double excitations greater than 0.041593
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5901 %
Double Excitation Contribution : 4.4099 %
||T1||/||T2|| : 4.6558
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.951926 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 31 30 3 3 | 93 140 | 31507 | -0.062549 |
| 3 1 1 1 | 2 30 4 3 | 95 140 | 31509 | 0.045752 |
| 3 1 1 1 | 25 30 5 3 | 149 140 | 31563 | 0.061228 |
| 3 1 1 1 | 29 30 5 3 | 153 140 | 31567 | -0.053832 |
| 3 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.043243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.195540
Printed all double excitations greater than 0.042000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0042 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4887 %
Double Excitation Contribution : 3.5113 %
||T1||/||T2|| : 5.2421
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 126 | | 0.955899 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.050723 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.073584 |
| 3 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.041088 |
| 3 1 1 1 | 27 23 3 4 | 89 188 | 42351 | -0.052417 |
| 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.038213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.196457
Printed all double excitations greater than 0.037477
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3597803308 9.7901208123
2 0.5141692518 13.9912570602
3 0.5370485436 14.6138342603
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.404580370198232
@@ 3 2 -108.250191449169790
@@ 3 3 -108.227312157351179
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1712 %
Double Excitation Contribution (+/-): 0.1097 % / 0.7191 %
||T1||/||T2|| : 10.9385
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.959416 |
| 3 1 | 3 5 | 127 | | 0.223164 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.027831 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.040114 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.019679 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | (-) 42014 | 0.030910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.199169
Printed all double excitations greater than 0.018208
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5422 %
Double Excitation Contribution (+/-): 0.3728 % / 1.0851 %
||T1||/||T2|| : 8.2216
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.948761 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | 0.029184 |
| 3 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | -0.030563 |
| 3 1 1 1 | 29 30 5 3 | 153 140 | (-) 31567 | 0.026743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9501
Printed all single excitations greater than 0.198537
Printed all double excitations greater than 0.024148
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1058 %
Double Excitation Contribution (+/-): 0.1482 % / 0.7460 %
||T1||/||T2|| : 10.5275
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 126 | | 0.889180 |
| 3 1 | 3 5 | 127 | | -0.331491 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.030715 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.030566 |
| 3 1 1 1 | 26 23 3 4 | 88 188 | (-) 42350 | 0.019387 |
| 3 1 1 1 | 27 23 3 4 | 89 188 | (-) 42351 | 0.020891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9504
Printed all single excitations greater than 0.199104
Printed all double excitations greater than 0.018913
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 99072
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6846444272 18.6301225568
2 0.8208295493 22.3359082365
3 1.0145486567 27.6072732961
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.079716273748730
@@ 4 2 -107.943531151701904
@@ 4 3 -107.749812044327683
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.6301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3058 %
Double Excitation Contribution : 4.6942 %
||T1||/||T2|| : 4.5059
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.971045 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.055483 |
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | -0.047107 |
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | -0.047107 |
| 3 2 1 1 | 3 3 5 5 | 127 127 | 28603 | -0.044300 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | 0.073081 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | 0.078917 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | 72869 | -0.057243 |
| 4 1 1 1 | 4 44 5 3 | 68 154 | 72870 | -0.060406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.195249
Printed all double excitations greater than 0.043332
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.3359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0452 %
Double Excitation Contribution : 4.9548 %
||T1||/||T2|| : 4.3798
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 49 | | 0.963528 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 6 1 3 | 12 116 | 67418 | -0.059236 |
| 4 1 1 1 | 4 6 5 3 | 68 116 | 67474 | 0.046200 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.194982
Printed all double excitations greater than 0.044519
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.6073 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.8689 %
Double Excitation Contribution : 23.1311 %
||T1||/||T2|| : 1.8230
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | -0.605014 |
| 3 2 | 1 1 | 81 | | -0.605014 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.309465 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.108728 |
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | -0.159934 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.108728 |
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | -0.159934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9501
Printed all single excitations greater than 0.175350
Printed all double excitations greater than 0.096190
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 198002
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6711888400 18.2639774026
2 0.8198044456 22.3080137449
3 1.0175217681 27.6881757749
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.093171860993124
@@ 4 2 -107.944556255436893
@@ 4 3 -107.746838932846131
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.2640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1128 %
Double Excitation Contribution (+/-): 0.1115 % / 0.7756 %
||T1||/||T2|| : 10.5698
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.989534 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | -0.030834 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.038471 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.021575 |
| 4 1 1 1 | 4 44 5 3 | 68 154 | (-) 72870 | 0.027613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.199111
Printed all double excitations greater than 0.018838
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.3080 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3927 %
Double Excitation Contribution (+/-): 0.3562 % / 1.2511 %
||T1||/||T2|| : 7.8241
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 49 | | 0.980525 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 6 1 3 | 12 116 | (-) 67418 | 0.028903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.198386
Printed all double excitations greater than 0.025356
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.6882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8152 %
Double Excitation Contribution (+/-): 0.4563 % / 1.7286 %
||T1||/||T2|| : 6.6911
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | -0.679252 |
| 3 2 | 1 1 | 81 | | -0.679252 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.039248 |
| 3 2 1 1 | 3 1 5 5 | 127 125 | (-) 28151 | 0.034700 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.039248 |
| 3 2 1 1 | 1 3 5 5 | 125 127 | (-) 28601 | -0.034700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.197803
Printed all double excitations greater than 0.029562
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 337
Number of t2 amplitudes : 118408
Total number of amplitudes in ccsd : 118745
Iter. 1: Coupled cluster RSTAR energy : -108.7643607009884903
Iter. 1: Coupled cluster CC3 energy : -108.7733379477456737
Iter. 2: Coupled cluster CC3 energy : -108.7734098680854800
Iter. 3: Coupled cluster CC3 energy : -108.7735581399299889
Iter. 4: Coupled cluster CC3 energy : -108.7735828181373279
Iter. 5: Coupled cluster CC3 energy : -108.7735757894699020
Iter. 6: Coupled cluster CC3 energy : -108.7735756435709931
Iter. 7: Coupled cluster CC3 energy : -108.7735762059235043
Iter. 8: Coupled cluster CC3 energy : -108.7735761297628869
Iter. 9: Coupled cluster CC3 energy : -108.7735761267905730
CC3 energy converged to within 0.10D-07 is -108.773576126791
Final 2-norm of the CC vector function: 4.50326489D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.3264696244
Total RSTAR energy: -108.7643607010
Total CC3 energy: -108.7735761268
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 118745
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.507944
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3913211879 10.6483911923
2 0.4497719959 12.2389185870
3 0.5031568682 13.6915948576
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.382254938934253
@@ 1 2 -108.323804130901181
@@ 1 3 -108.270419258622454
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4529 %
Double Excitation Contribution : 4.5471 %
||T1||/||T2|| : 4.5817
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.969896 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 221 166 | 24476 | -0.058154 |
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | 0.076546 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.094810 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.055432 |
| 1 1 1 1 | 6 1 5 5 | 226 221 | 25646 | -0.061751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.195400
Printed all double excitations greater than 0.042648
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5782 %
Double Excitation Contribution : 4.4218 %
||T1||/||T2|| : 4.6492
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 222 | | 0.945865 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.070982 |
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.110594 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | -0.081599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.195528
Printed all double excitations greater than 0.042056
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0256 %
Double Excitation Contribution : 5.9744 %
||T1||/||T2|| : 3.9671
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 166 | | 0.943143 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 166 166 | 13861 | -0.083249 |
| 1 1 1 1 | 3 1 4 4 | 168 166 | 14194 | 0.065631 |
| 1 1 1 1 | 7 1 4 4 | 172 166 | 14872 | 0.051089 |
| 1 1 1 1 | 2 1 5 4 | 222 166 | 24697 | 0.083777 |
| 1 1 1 1 | 6 1 5 4 | 226 166 | 25591 | -0.055958 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.193934
Printed all double excitations greater than 0.048885
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= 0.503157
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.391319 10.648337
2 0.449769 12.238837
3 0.503160 13.691668
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.270416559008694
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4530 %
Double Excitation Contribution : 4.5470 %
||T1||/||T2|| : 4.5818
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.969897 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 221 166 | 24476 | -0.058150 |
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | 0.076546 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.094808 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.055431 |
| 1 1 1 1 | 6 1 5 5 | 226 221 | 25646 | -0.061751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.195400
Printed all double excitations greater than 0.042647
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5782 %
Double Excitation Contribution : 4.4218 %
||T1||/||T2|| : 4.6492
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 222 | | 0.945862 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.070982 |
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.110593 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | -0.081599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.195528
Printed all double excitations greater than 0.042056
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0286 %
Double Excitation Contribution : 5.9714 %
||T1||/||T2|| : 3.9682
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 166 | | 0.943168 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 166 166 | 13861 | -0.083213 |
| 1 1 1 1 | 3 1 4 4 | 168 166 | 14194 | 0.065609 |
| 1 1 1 1 | 7 1 4 4 | 172 166 | 14872 | 0.051080 |
| 1 1 1 1 | 2 1 5 4 | 222 166 | 24697 | 0.083741 |
| 1 1 1 1 | 6 1 5 4 | 226 166 | 25591 | -0.055947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.193937
Printed all double excitations greater than 0.048873
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= 0.449769
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.391328 10.648586
2 0.449773 12.238943
Converged root to diff. -0.000004 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.323803216480258
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4722 %
Double Excitation Contribution : 4.5278 %
||T1||/||T2|| : 4.5919
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.969996 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 221 166 | 24476 | -0.057800 |
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | 0.076310 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.094599 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.055337 |
| 1 1 1 1 | 6 1 5 5 | 226 221 | 25646 | -0.061704 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.195420
Printed all double excitations greater than 0.042557
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5917 %
Double Excitation Contribution : 4.4083 %
||T1||/||T2|| : 4.6567
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 222 | | 0.945931 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.070869 |
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.110382 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | -0.081542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.195542
Printed all double excitations greater than 0.041992
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.391328
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.391336 10.648789
Converged root to diff. -0.000007 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.382240310968797
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4910 %
Double Excitation Contribution : 4.5090 %
||T1||/||T2|| : 4.6019
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.970093 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 221 166 | 24476 | -0.057451 |
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | 0.076084 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.094388 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.055243 |
| 1 1 1 1 | 6 1 5 5 | 226 221 | 25646 | -0.061653 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.195439
Printed all double excitations greater than 0.042469
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 237153
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.475672
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3639899596 9.9046706401
2 0.4206357934 11.4460821872
3 0.4734257685 12.8825704823
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.409586167160128
@@ 1 2 -108.352940333371635
@@ 1 3 -108.300150358264347
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1749 %
Double Excitation Contribution (+/-): 0.1646 % / 0.6605 %
||T1||/||T2|| : 10.9636
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.887421 |
| 1 1 | 2 5 | 222 | | 0.408407 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.028418 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | -0.018906 |
| 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | -0.027403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.199173
Printed all double excitations greater than 0.018167
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9076 %
Double Excitation Contribution (+/-): 0.1754 % / 0.9170 %
||T1||/||T2|| : 9.5153
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | -0.409628 |
| 1 1 | 2 5 | 222 | | 0.874236 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.053157 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | -0.031298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.198905
Printed all double excitations greater than 0.020904
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3050 %
Double Excitation Contribution (+/-): 0.5251 % / 1.1699 %
||T1||/||T2|| : 7.6155
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 166 | | 0.949913 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 4 4 | 168 166 | (-) 14194 | 0.026080 |
| 1 1 1 1 | 2 1 5 4 | 222 166 | (+) 24697 | 0.035588 |
| 1 1 1 1 | 2 1 5 4 | 222 166 | (-) 24697 | 0.038736 |
| 1 1 1 1 | 6 1 5 4 | 226 166 | (-) 25591 | -0.027905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.198298
Printed all double excitations greater than 0.026039
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= 0.473426
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.363987 9.904604
2 0.420633 11.445995
3 0.473419 12.882379
Converged root to diff. 0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.300157407872518
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1749 %
Double Excitation Contribution (+/-): 0.1646 % / 0.6605 %
||T1||/||T2|| : 10.9635
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.887425 |
| 1 1 | 2 5 | 222 | | 0.408399 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.028419 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | -0.018907 |
| 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | -0.027403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.199173
Printed all double excitations greater than 0.018167
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4460 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9076 %
Double Excitation Contribution (+/-): 0.1754 % / 0.9170 %
||T1||/||T2|| : 9.5154
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | -0.409623 |
| 1 1 | 2 5 | 222 | | 0.874238 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.053157 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | -0.031298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.198905
Printed all double excitations greater than 0.020904
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3050 %
Double Excitation Contribution (+/-): 0.5251 % / 1.1699 %
||T1||/||T2|| : 7.6155
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 166 | | 0.949912 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 4 4 | 168 166 | (-) 14194 | 0.026080 |
| 1 1 1 1 | 2 1 5 4 | 222 166 | (+) 24697 | 0.035588 |
| 1 1 1 1 | 2 1 5 4 | 222 166 | (-) 24697 | 0.038736 |
| 1 1 1 1 | 6 1 5 4 | 226 166 | (-) 25591 | -0.027905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.198298
Printed all double excitations greater than 0.026039
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= 0.420633
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.363974 9.904240
2 0.420617 11.445573
Converged root to diff. 0.000015 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.352959043224899
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9042 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1773 %
Double Excitation Contribution (+/-): 0.1640 % / 0.6587 %
||T1||/||T2|| : 10.9797
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.887389 |
| 1 1 | 2 5 | 222 | | 0.408512 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.028346 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | -0.018885 |
| 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | -0.027376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.199176
Printed all double excitations greater than 0.018140
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9113 %
Double Excitation Contribution (+/-): 0.1746 % / 0.9141 %
||T1||/||T2|| : 9.5316
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | -0.409873 |
| 1 1 | 2 5 | 222 | | 0.874151 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.053040 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | -0.031272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.198908
Printed all double excitations greater than 0.020868
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.363974
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.363962 9.903918
Converged root to diff. 0.000012 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.409613810491038
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1800 %
Double Excitation Contribution (+/-): 0.1633 % / 0.6567 %
||T1||/||T2|| : 10.9980
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.887421 |
| 1 1 | 2 5 | 222 | | 0.408488 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.028268 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | -0.018863 |
| 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | -0.027347 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.199178
Printed all double excitations greater than 0.018110
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.588145
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3811950153 10.3728440205
2 0.5144608385 13.9991915378
3 0.5867113565 15.9652281432
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.392381111480574
@@ 2 2 -108.259115288277272
@@ 2 3 -108.186864770249244
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7109 %
Double Excitation Contribution : 5.2891 %
||T1||/||T2|| : 4.2316
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.963256 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.096610 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.114808 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.057726 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.079882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.194639
Printed all double excitations greater than 0.045996
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8257 %
Double Excitation Contribution : 6.1743 %
||T1||/||T2|| : 3.8982
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.942591 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 31 30 3 3 | 93 140 | 31507 | -0.083338 |
| 2 1 1 1 | 2 30 4 3 | 95 140 | 31509 | 0.058421 |
| 2 1 1 1 | 25 30 5 3 | 149 140 | 31563 | 0.083541 |
| 2 1 1 1 | 29 30 5 3 | 153 140 | 31567 | -0.064846 |
| 1 1 2 1 | 50 30 1 3 | 205 140 | 31619 | -0.050798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.193727
Printed all double excitations greater than 0.049696
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6536 %
Double Excitation Contribution : 4.3464 %
||T1||/||T2|| : 4.6912
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 126 | | 0.950885 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.058836 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.083837 |
| 2 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.044780 |
| 2 1 1 1 | 27 23 3 4 | 89 188 | 42351 | -0.056054 |
| 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.043302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.195605
Printed all double excitations greater than 0.041696
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= 0.586711
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.381194 10.372828
2 0.514460 13.999155
3 0.586711 15.965225
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.186864868414503
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7109 %
Double Excitation Contribution : 5.2891 %
||T1||/||T2|| : 4.2317
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.963257 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.096610 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.114808 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.057726 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.079882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.194639
Printed all double excitations greater than 0.045996
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8257 %
Double Excitation Contribution : 6.1743 %
||T1||/||T2|| : 3.8982
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.942592 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 31 30 3 3 | 93 140 | 31507 | -0.083338 |
| 2 1 1 1 | 2 30 4 3 | 95 140 | 31509 | 0.058421 |
| 2 1 1 1 | 25 30 5 3 | 149 140 | 31563 | 0.083541 |
| 2 1 1 1 | 29 30 5 3 | 153 140 | 31567 | -0.064846 |
| 1 1 2 1 | 50 30 1 3 | 205 140 | 31619 | -0.050798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.193727
Printed all double excitations greater than 0.049696
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6536 %
Double Excitation Contribution : 4.3464 %
||T1||/||T2|| : 4.6912
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 126 | | 0.950885 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.058836 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.083837 |
| 2 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.044780 |
| 2 1 1 1 | 27 23 3 4 | 89 188 | 42351 | -0.056054 |
| 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.043302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.195605
Printed all double excitations greater than 0.041696
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= 0.514460
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.381186 10.372590
2 0.514502 14.000325
Converged root to diff. -0.000043 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.259073642780464
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7369 %
Double Excitation Contribution : 5.2631 %
||T1||/||T2|| : 4.2427
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.963406 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.096282 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.114489 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.057634 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.079805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.194666
Printed all double excitations greater than 0.045883
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8770 %
Double Excitation Contribution : 6.1230 %
||T1||/||T2|| : 3.9156
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.942877 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 31 30 3 3 | 93 140 | 31507 | -0.082696 |
| 2 1 1 1 | 2 30 4 3 | 95 140 | 31509 | 0.058063 |
| 2 1 1 1 | 25 30 5 3 | 149 140 | 31563 | 0.082772 |
| 2 1 1 1 | 29 30 5 3 | 153 140 | 31567 | -0.064574 |
| 1 1 2 1 | 50 30 1 3 | 205 140 | 31619 | -0.050646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.193780
Printed all double excitations greater than 0.049490
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.381186
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.381174 10.372277
Converged root to diff. 0.000012 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.392401942907810
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7801 %
Double Excitation Contribution : 5.2199 %
||T1||/||T2|| : 4.2611
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.963638 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.095742 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.113961 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.057480 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.079673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.194710
Printed all double excitations greater than 0.045694
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.537049
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3598904832 9.7931182107
2 0.5106130445 13.8944877360
3 0.5362054018 14.5908912047
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.413685643632022
@@ 2 2 -108.262963082310932
@@ 2 3 -108.237370724958666
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9765 %
Double Excitation Contribution (+/-): 0.1427 % / 0.8808 %
||T1||/||T2|| : 9.8336
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.958460 |
| 2 1 | 3 5 | 127 | | 0.222865 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.031796 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.044822 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.021262 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | (-) 42014 | 0.032755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.198974
Printed all double excitations greater than 0.020234
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9266 %
Double Excitation Contribution (+/-): 0.5417 % / 1.5317 %
||T1||/||T2|| : 6.8724
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.951013 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | 0.039206 |
| 2 1 1 1 | 2 30 4 3 | 95 140 | (-) 31509 | -0.030003 |
| 2 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | -0.041939 |
| 2 1 1 1 | 29 30 5 3 | 153 140 | (-) 31567 | 0.032536 |
| 2 1 1 1 | 21 21 5 4 | 145 186 | (+) 41955 | -0.030865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.197916
Printed all double excitations greater than 0.028798
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8974 %
Double Excitation Contribution (+/-): 0.1786 % / 0.9239 %
||T1||/||T2|| : 9.4709
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 126 | | 0.893265 |
| 2 1 | 3 5 | 127 | | -0.332019 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.036133 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.034811 |
| 2 1 1 1 | 26 23 3 4 | 88 188 | (-) 42350 | 0.021474 |
| 2 1 1 1 | 27 23 3 4 | 89 188 | (-) 42351 | 0.022492 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9548
Printed all single excitations greater than 0.198894
Printed all double excitations greater than 0.021000
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= 0.536205
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.359889 9.793087
2 0.510610 13.894404
3 0.536205 14.590871
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.237371474324050
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9765 %
Double Excitation Contribution (+/-): 0.1427 % / 0.8808 %
||T1||/||T2|| : 9.8336
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.958460 |
| 2 1 | 3 5 | 127 | | 0.222864 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.031796 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.044822 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.021262 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | (-) 42014 | 0.032755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.198974
Printed all double excitations greater than 0.020234
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9266 %
Double Excitation Contribution (+/-): 0.5417 % / 1.5317 %
||T1||/||T2|| : 6.8724
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.951014 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | 0.039206 |
| 2 1 1 1 | 2 30 4 3 | 95 140 | (-) 31509 | -0.030003 |
| 2 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | -0.041939 |
| 2 1 1 1 | 29 30 5 3 | 153 140 | (-) 31567 | 0.032536 |
| 2 1 1 1 | 21 21 5 4 | 145 186 | (+) 41955 | -0.030865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.197916
Printed all double excitations greater than 0.028798
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8975 %
Double Excitation Contribution (+/-): 0.1786 % / 0.9239 %
||T1||/||T2|| : 9.4710
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 126 | | 0.893266 |
| 2 1 | 3 5 | 127 | | -0.332020 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.036133 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.034811 |
| 2 1 1 1 | 26 23 3 4 | 88 188 | (-) 42350 | 0.021474 |
| 2 1 1 1 | 27 23 3 4 | 89 188 | (-) 42351 | 0.022492 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9548
Printed all single excitations greater than 0.198894
Printed all double excitations greater than 0.021000
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= 0.510610
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.359881 9.792865
2 0.510621 13.894704
Converged root to diff. -0.000011 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.262955147533901
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9782 %
Double Excitation Contribution (+/-): 0.1424 % / 0.8794 %
||T1||/||T2|| : 9.8422
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.958477 |
| 2 1 | 3 5 | 127 | | 0.222840 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.031758 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.044778 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.021250 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | (-) 42014 | 0.032742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.198976
Printed all double excitations greater than 0.020216
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9329 %
Double Excitation Contribution (+/-): 0.5400 % / 1.5271 %
||T1||/||T2|| : 6.8831
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.951055 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | 0.039094 |
| 2 1 1 1 | 2 30 4 3 | 95 140 | (-) 31509 | -0.029936 |
| 2 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | -0.041809 |
| 2 1 1 1 | 29 30 5 3 | 153 140 | (-) 31567 | 0.032488 |
| 2 1 1 1 | 21 21 5 4 | 145 186 | (+) 41955 | -0.030748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.197922
Printed all double excitations greater than 0.028755
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.359881
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.359830 9.791462
Converged root to diff. 0.000052 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.413746519079410
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9885 %
Double Excitation Contribution (+/-): 0.1406 % / 0.8709 %
||T1||/||T2|| : 9.8926
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.958544 |
| 2 1 | 3 5 | 127 | | 0.222763 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.031543 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.044517 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.021180 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | (-) 42014 | 0.032666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198986
Printed all double excitations greater than 0.020115
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.588145
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3811950153 10.3728440205
2 0.5144608385 13.9991915378
3 0.5867113565 15.9652281432
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.392381111480674
@@ 3 2 -108.259115288277258
@@ 3 3 -108.186864770248164
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7109 %
Double Excitation Contribution : 5.2891 %
||T1||/||T2|| : 4.2316
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.963256 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.096610 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.114808 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.057726 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.079882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.194639
Printed all double excitations greater than 0.045996
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8257 %
Double Excitation Contribution : 6.1743 %
||T1||/||T2|| : 3.8982
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.942591 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 31 30 3 3 | 93 140 | 31507 | -0.083338 |
| 3 1 1 1 | 2 30 4 3 | 95 140 | 31509 | 0.058421 |
| 3 1 1 1 | 25 30 5 3 | 149 140 | 31563 | 0.083541 |
| 3 1 1 1 | 29 30 5 3 | 153 140 | 31567 | -0.064846 |
| 3 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.050798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.193727
Printed all double excitations greater than 0.049696
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6536 %
Double Excitation Contribution : 4.3464 %
||T1||/||T2|| : 4.6912
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 126 | | 0.950885 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.058836 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.083837 |
| 3 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.044780 |
| 3 1 1 1 | 27 23 3 4 | 89 188 | 42351 | -0.056054 |
| 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.043302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.195605
Printed all double excitations greater than 0.041696
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= 0.586711
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.381194 10.372828
2 0.514460 13.999155
3 0.586711 15.965225
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.186864868413466
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7109 %
Double Excitation Contribution : 5.2891 %
||T1||/||T2|| : 4.2317
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.963257 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.096610 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.114808 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.057726 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.079882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.194639
Printed all double excitations greater than 0.045996
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8257 %
Double Excitation Contribution : 6.1743 %
||T1||/||T2|| : 3.8982
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.942592 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 31 30 3 3 | 93 140 | 31507 | -0.083338 |
| 3 1 1 1 | 2 30 4 3 | 95 140 | 31509 | 0.058421 |
| 3 1 1 1 | 25 30 5 3 | 149 140 | 31563 | 0.083541 |
| 3 1 1 1 | 29 30 5 3 | 153 140 | 31567 | -0.064846 |
| 3 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.050798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.193727
Printed all double excitations greater than 0.049696
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6536 %
Double Excitation Contribution : 4.3464 %
||T1||/||T2|| : 4.6912
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 126 | | 0.950885 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.058836 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.083837 |
| 3 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.044780 |
| 3 1 1 1 | 27 23 3 4 | 89 188 | 42351 | -0.056054 |
| 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.043302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.195605
Printed all double excitations greater than 0.041696
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= 0.514460
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.381186 10.372590
2 0.514502 14.000325
Converged root to diff. -0.000043 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.259073642780450
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7369 %
Double Excitation Contribution : 5.2631 %
||T1||/||T2|| : 4.2427
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.963406 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.096282 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.114489 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.057634 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.079805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.194666
Printed all double excitations greater than 0.045883
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8770 %
Double Excitation Contribution : 6.1230 %
||T1||/||T2|| : 3.9156
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.942877 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 31 30 3 3 | 93 140 | 31507 | -0.082696 |
| 3 1 1 1 | 2 30 4 3 | 95 140 | 31509 | 0.058063 |
| 3 1 1 1 | 25 30 5 3 | 149 140 | 31563 | 0.082772 |
| 3 1 1 1 | 29 30 5 3 | 153 140 | 31567 | -0.064574 |
| 3 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.050646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.193780
Printed all double excitations greater than 0.049490
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.381186
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.381174 10.372277
Converged root to diff. 0.000012 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.392401942907910
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7801 %
Double Excitation Contribution : 5.2199 %
||T1||/||T2|| : 4.2611
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.963638 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.095742 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.113961 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.057480 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.079673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.194710
Printed all double excitations greater than 0.045694
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.537049
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3598904832 9.7931182107
2 0.5106130445 13.8944877360
3 0.5362054018 14.5908912047
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.413685643632135
@@ 3 2 -108.262963082310876
@@ 3 3 -108.237370724957628
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9765 %
Double Excitation Contribution (+/-): 0.1427 % / 0.8808 %
||T1||/||T2|| : 9.8336
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.958460 |
| 3 1 | 3 5 | 127 | | 0.222865 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.031796 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.044822 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.021262 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | (-) 42014 | 0.032755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.198974
Printed all double excitations greater than 0.020234
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9266 %
Double Excitation Contribution (+/-): 0.5417 % / 1.5317 %
||T1||/||T2|| : 6.8724
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.951013 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | 0.039206 |
| 3 1 1 1 | 2 30 4 3 | 95 140 | (-) 31509 | -0.030003 |
| 3 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | -0.041939 |
| 3 1 1 1 | 29 30 5 3 | 153 140 | (-) 31567 | 0.032536 |
| 3 1 1 1 | 21 21 5 4 | 145 186 | (+) 41955 | -0.030865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.197916
Printed all double excitations greater than 0.028798
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8974 %
Double Excitation Contribution (+/-): 0.1786 % / 0.9239 %
||T1||/||T2|| : 9.4709
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 126 | | 0.893265 |
| 3 1 | 3 5 | 127 | | -0.332019 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.036133 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.034811 |
| 3 1 1 1 | 26 23 3 4 | 88 188 | (-) 42350 | 0.021474 |
| 3 1 1 1 | 27 23 3 4 | 89 188 | (-) 42351 | 0.022492 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9548
Printed all single excitations greater than 0.198894
Printed all double excitations greater than 0.021000
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= 0.536205
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.359889 9.793087
2 0.510610 13.894404
3 0.536205 14.590871
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.237371474323027
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9765 %
Double Excitation Contribution (+/-): 0.1427 % / 0.8808 %
||T1||/||T2|| : 9.8336
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.958460 |
| 3 1 | 3 5 | 127 | | 0.222864 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.031796 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.044822 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.021262 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | (-) 42014 | 0.032755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.198974
Printed all double excitations greater than 0.020234
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9266 %
Double Excitation Contribution (+/-): 0.5417 % / 1.5317 %
||T1||/||T2|| : 6.8724
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.951014 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | 0.039206 |
| 3 1 1 1 | 2 30 4 3 | 95 140 | (-) 31509 | -0.030003 |
| 3 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | -0.041939 |
| 3 1 1 1 | 29 30 5 3 | 153 140 | (-) 31567 | 0.032536 |
| 3 1 1 1 | 21 21 5 4 | 145 186 | (+) 41955 | -0.030865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.197916
Printed all double excitations greater than 0.028798
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8975 %
Double Excitation Contribution (+/-): 0.1786 % / 0.9239 %
||T1||/||T2|| : 9.4710
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 126 | | 0.893266 |
| 3 1 | 3 5 | 127 | | -0.332020 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.036133 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.034811 |
| 3 1 1 1 | 26 23 3 4 | 88 188 | (-) 42350 | 0.021474 |
| 3 1 1 1 | 27 23 3 4 | 89 188 | (-) 42351 | 0.022492 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9548
Printed all single excitations greater than 0.198894
Printed all double excitations greater than 0.021000
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= 0.510610
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.359881 9.792865
2 0.510621 13.894704
Converged root to diff. -0.000011 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.262955147533830
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9782 %
Double Excitation Contribution (+/-): 0.1424 % / 0.8794 %
||T1||/||T2|| : 9.8422
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.958477 |
| 3 1 | 3 5 | 127 | | 0.222840 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.031758 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.044778 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.021250 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | (-) 42014 | 0.032742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.198976
Printed all double excitations greater than 0.020216
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9329 %
Double Excitation Contribution (+/-): 0.5400 % / 1.5271 %
||T1||/||T2|| : 6.8831
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.951055 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | 0.039094 |
| 3 1 1 1 | 2 30 4 3 | 95 140 | (-) 31509 | -0.029936 |
| 3 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | -0.041809 |
| 3 1 1 1 | 29 30 5 3 | 153 140 | (-) 31567 | 0.032488 |
| 3 1 1 1 | 21 21 5 4 | 145 186 | (+) 41955 | -0.030748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.197922
Printed all double excitations greater than 0.028755
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.359881
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.359830 9.791462
Converged root to diff. 0.000052 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.413746519079524
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9885 %
Double Excitation Contribution (+/-): 0.1406 % / 0.8709 %
||T1||/||T2|| : 9.8926
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.958544 |
| 3 1 | 3 5 | 127 | | 0.222763 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.031543 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.044517 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.021180 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | (-) 42014 | 0.032666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198986
Printed all double excitations greater than 0.020115
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 99072
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.014549
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6827674959 18.5790486559
2 0.8159588456 22.2033696460
3 0.9532887776 25.9403071912
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.090808630930795
@@ 4 2 -107.957617281232046
@@ 4 3 -107.820287349157056
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.5790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9038 %
Double Excitation Contribution : 6.0962 %
||T1||/||T2|| : 3.9247
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.963463 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.076337 |
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | -0.058098 |
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | -0.058098 |
| 3 2 1 1 | 3 3 5 5 | 127 127 | 28603 | -0.049687 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | 0.082461 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | 0.086768 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | 72869 | -0.060893 |
| 4 1 1 1 | 4 44 5 3 | 68 154 | 72870 | -0.062637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.193808
Printed all double excitations greater than 0.049381
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.2034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9609 %
Double Excitation Contribution : 8.0391 %
||T1||/||T2|| : 3.3822
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 49 | | 0.947296 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 125 94 | 21143 | -0.069410 |
| 3 2 1 1 | 1 1 4 5 | 94 125 | 28118 | -0.069410 |
| 4 1 1 1 | 12 6 1 3 | 12 116 | 67418 | -0.079017 |
| 4 1 1 1 | 4 6 5 3 | 68 116 | 67474 | 0.063051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.191792
Printed all double excitations greater than 0.056707
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.9403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.6674 %
Double Excitation Contribution : 91.3326 %
||T1||/||T2|| : 0.3081
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | -0.182678 |
| 3 2 | 1 1 | 81 | | -0.182678 |
| 4 1 | 1 4 | 49 | | -0.090866 |
| 4 1 | 1 5 | 65 | | -0.083519 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 125 94 | 21143 | -0.293926 |
| 3 2 1 1 | 1 1 4 5 | 94 125 | 28118 | -0.293926 |
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.703850 |
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | -0.251405 |
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | -0.251405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9363
Printed all single excitations greater than 0.058881
Printed all double excitations greater than 0.191136
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= 0.953289
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.682784 18.579504
2 0.816034 22.205403
3 0.955459 25.999350
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= 0.955459
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.682784 18.579500
2 0.816034 22.205412
3 0.955385 25.997340
Converged root to diff. 0.000074 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -107.818191439315370
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.5795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9368 %
Double Excitation Contribution : 6.0632 %
||T1||/||T2|| : 3.9361
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.963637 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.075744 |
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | -0.057875 |
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | -0.057875 |
| 3 2 1 1 | 3 3 5 5 | 127 127 | 28603 | -0.049616 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | 0.082266 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | 0.086596 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | 72869 | -0.060838 |
| 4 1 1 1 | 4 44 5 3 | 68 154 | 72870 | -0.062615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.193842
Printed all double excitations greater than 0.049247
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.2054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0698 %
Double Excitation Contribution : 7.9302 %
||T1||/||T2|| : 3.4074
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 49 | | 0.947854 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 125 94 | 21143 | -0.067856 |
| 3 2 1 1 | 1 1 4 5 | 94 125 | 28118 | -0.067856 |
| 4 1 1 1 | 12 6 1 3 | 12 116 | 67418 | -0.078533 |
| 4 1 1 1 | 4 6 5 3 | 68 116 | 67474 | 0.062585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.191906
Printed all double excitations greater than 0.056321
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.9973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.1630 %
Double Excitation Contribution : 90.8370 %
||T1||/||T2|| : 0.3176
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | -0.189675 |
| 3 2 | 1 1 | 81 | | -0.189675 |
| 4 1 | 1 4 | 49 | | -0.088447 |
| 4 1 | 1 5 | 65 | | -0.083076 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 125 94 | 21143 | -0.287738 |
| 3 2 1 1 | 1 1 4 5 | 94 125 | 28118 | -0.287738 |
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.703674 |
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | -0.253541 |
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | -0.253541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9359
Printed all single excitations greater than 0.060541
Printed all double excitations greater than 0.190617
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= 0.816034
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.682822 18.580525
2 0.816179 22.209373
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= 0.816179
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.682822 18.580525
2 0.816179 22.209374
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -107.957396627127920
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.5805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0056 %
Double Excitation Contribution : 5.9944 %
||T1||/||T2|| : 3.9601
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.964002 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.074513 |
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | -0.057398 |
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | -0.057398 |
| 3 2 1 1 | 3 3 5 5 | 127 127 | 28603 | -0.049466 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | 0.081860 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | 0.086245 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | 72869 | -0.060724 |
| 4 1 1 1 | 4 44 5 3 | 68 154 | 72870 | -0.062565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.193913
Printed all double excitations greater than 0.048967
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.2094 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2859 %
Double Excitation Contribution : 7.7141 %
||T1||/||T2|| : 3.4588
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 49 | | 0.948965 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 125 94 | 21143 | -0.064826 |
| 3 2 1 1 | 1 1 4 5 | 94 125 | 28118 | -0.064826 |
| 4 1 1 1 | 12 6 1 3 | 12 116 | 67418 | -0.077525 |
| 4 1 1 1 | 4 6 5 3 | 68 116 | 67474 | 0.061668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.192131
Printed all double excitations greater than 0.055548
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.682822
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.682857 18.581493
Converged root to diff. -0.000036 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.090718787685645
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.5815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0646 %
Double Excitation Contribution : 5.9354 %
||T1||/||T2|| : 3.9810
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.964312 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.073470 |
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | -0.056976 |
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | -0.056976 |
| 3 2 1 1 | 3 3 5 5 | 127 127 | 28603 | -0.049321 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | 0.081502 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | 0.085945 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | 72869 | -0.060620 |
| 4 1 1 1 | 4 44 5 3 | 68 154 | 72870 | -0.062524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.193974
Printed all double excitations greater than 0.048725
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 198002
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.017522
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6709511025 18.2575082369
2 0.8150001571 22.1772824064
3 0.9803593733 26.6769355717
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.102625024264626
@@ 4 2 -107.958575969675564
@@ 4 3 -107.793216753453578
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.2575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8835 %
Double Excitation Contribution (+/-): 0.1454 % / 0.9711 %
||T1||/||T2|| : 9.4111
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.988154 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | -0.035782 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.043325 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.023496 |
| 4 1 1 1 | 4 44 5 3 | 68 154 | (-) 72870 | 0.029314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.198880
Printed all double excitations greater than 0.021133
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.1773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3461 %
Double Excitation Contribution (+/-): 0.5149 % / 2.1390 %
||T1||/||T2|| : 6.0565
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 49 | | 0.974876 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 125 94 | (-) 21143 | 0.040745 |
| 3 2 1 1 | 1 1 4 5 | 94 125 | (-) 28118 | -0.040745 |
| 4 1 1 1 | 12 6 1 3 | 12 116 | (-) 67418 | 0.039554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.197328
Printed all double excitations greater than 0.032581
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.6769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.2114 %
Double Excitation Contribution (+/-): 4.0990 % / 89.6896 %
||T1||/||T2|| : 0.2573
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.061546 |
| 3 2 | 1 1 | 81 | | 0.061546 |
| 4 1 | 1 4 | 49 | | 0.219939 |
| 4 1 | 2 4 | 50 | | 0.061728 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 125 94 | (-) 21143 | -0.576429 |
| 3 2 1 1 | 1 3 5 4 | 125 96 | (-) 21595 | -0.220249 |
| 3 2 1 1 | 1 1 4 5 | 94 125 | (-) 28118 | 0.576429 |
| 3 2 1 1 | 3 1 4 5 | 96 125 | (-) 28120 | 0.220249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9063
Printed all single excitations greater than 0.049845
Printed all double excitations greater than 0.193689
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= 0.980359
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.670941 18.257223
2 0.815052 22.178685
3 0.982835 26.744305
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= 0.982835
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.670944 18.257311
2 0.815059 22.178878
3 0.982674 26.739927
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= 0.982674
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.670944 18.257305
2 0.815058 22.178866
3 0.982685 26.740210
Converged root to diff. -0.000010 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -107.790891453184457
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.2573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8863 %
Double Excitation Contribution (+/-): 0.1449 % / 0.9688 %
||T1||/||T2|| : 9.4229
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.988171 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | -0.035725 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.043270 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.023479 |
| 4 1 1 1 | 4 44 5 3 | 68 154 | (-) 72870 | 0.029298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.198883
Printed all double excitations greater than 0.021106
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.1789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3698 %
Double Excitation Contribution (+/-): 0.5124 % / 2.1178 %
||T1||/||T2|| : 6.0844
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 49 | | 0.974998 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 125 94 | (-) 21143 | 0.040099 |
| 3 2 1 1 | 1 1 4 5 | 94 125 | (-) 28118 | -0.040099 |
| 4 1 1 1 | 12 6 1 3 | 12 116 | (-) 67418 | 0.039373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.197352
Printed all double excitations greater than 0.032436
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.7402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.1936 %
Double Excitation Contribution (+/-): 4.1535 % / 89.6529 %
||T1||/||T2|| : 0.2570
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.065944 |
| 3 2 | 1 1 | 81 | | 0.065944 |
| 4 1 | 1 4 | 49 | | 0.216824 |
| 4 1 | 2 4 | 50 | | 0.061516 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 125 94 | (-) 21143 | -0.575311 |
| 3 2 1 1 | 1 3 5 4 | 125 96 | (-) 21595 | -0.221308 |
| 3 2 1 1 | 1 1 4 5 | 94 125 | (-) 28118 | 0.575311 |
| 3 2 1 1 | 3 1 4 5 | 96 125 | (-) 28120 | 0.221308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9052
Printed all single excitations greater than 0.049774
Printed all double excitations greater than 0.193707
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= 0.815058
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.670902 18.256173
2 0.815253 22.184166
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= 0.815253
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.670902 18.256179
2 0.815254 22.184183
Converged root to diff. -0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -107.958322376474896
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.2562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8998 %
Double Excitation Contribution (+/-): 0.1428 % / 0.9574 %
||T1||/||T2|| : 9.4812
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.988246 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | -0.035424 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.042972 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.023385 |
| 4 1 1 1 | 4 44 5 3 | 68 154 | (-) 72870 | 0.029225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.198897
Printed all double excitations greater than 0.020978
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.1842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4648 %
Double Excitation Contribution (+/-): 0.5023 % / 2.0329 %
||T1||/||T2|| : 6.2003
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 49 | | 0.975485 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 125 94 | (-) 21143 | 0.037492 |
| 3 2 1 1 | 1 1 4 5 | 94 125 | (-) 28118 | -0.037492 |
| 4 1 1 1 | 12 6 1 3 | 12 116 | (-) 67418 | 0.038676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.197448
Printed all double excitations greater than 0.031845
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.670902
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.670876 18.255472
Converged root to diff. 0.000026 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.102699855925266
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.2555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9099 %
Double Excitation Contribution (+/-): 0.1412 % / 0.9489 %
||T1||/||T2|| : 9.5253
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.988297 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | -0.035205 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.042757 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.023316 |
| 4 1 1 1 | 4 44 5 3 | 68 154 | (-) 72870 | 0.029170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.198907
Printed all double excitations greater than 0.020882
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -108.3264696244
Total MP2 energy: -108.7534562326
Total CC2 energy: -108.7549231552
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3926077 | 10.68340 | 86167.419 | 97.12 |
| ^1A1 | 2 | 0.4528271 | 12.32205 | 99384.055 | 97.24 |
| ^1A1 | 3 | 0.4974729 | 13.53693 | 109182.689 | 95.48 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3635703 | 9.89325 | 79794.461 | 99.43 |
| ^3A1 | 2 | 0.4207964 | 11.45045 | 92354.131 | 99.27 |
| ^3A1 | 3 | 0.4695723 | 12.77771 | 103059.211 | 98.68 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3835248 | 10.43624 | 84173.969 | 96.59 |
| ^1B1 | 2 | 0.5091037 | 13.85342 | 111735.336 | 95.32 |
| ^1B1 | 3 | 0.5891735 | 16.03223 | 129308.634 | 97.26 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3610804 | 9.82550 | 79247.980 | 99.36 |
| ^3B1 | 2 | 0.5060049 | 13.76909 | 111055.230 | 98.40 |
| ^3B1 | 3 | 0.5377702 | 14.63347 | 118026.916 | 99.31 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3835248 | 10.43624 | 84173.969 | 96.59 |
| ^1B2 | 2 | 0.5091037 | 13.85342 | 111735.336 | 95.32 |
| ^1B2 | 3 | 0.5891735 | 16.03223 | 129308.634 | 97.26 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3610804 | 9.82550 | 79247.980 | 99.36 |
| ^3B2 | 2 | 0.5060049 | 13.76909 | 111055.230 | 98.40 |
| ^3B2 | 3 | 0.5377702 | 14.63347 | 118026.916 | 99.31 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6890412 | 18.74976 | 151227.059 | 96.88 |
| ^1A2 | 2 | 0.8173029 | 22.23994 | 179377.252 | 95.66 |
| ^1A2 | 3 | 1.0183427 | 27.71051 | 223500.385 | 95.26 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.6747254 | 18.36021 | 148085.113 | 99.40 |
| ^3A2 | 2 | 0.8166906 | 22.22328 | 179242.875 | 98.50 |
| ^3A2 | 3 | 1.0137633 | 27.58590 | 222495.331 | 98.32 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -108.3623155044
2 ^1A1 -108.3020960793
3 ^1A1 -108.2574502166
1 ^3A1 -108.3913528364
2 ^3A1 -108.3341267688
3 ^3A1 -108.2853508327
1 ^1B1 -108.3713983316
2 ^1B1 -108.2458194985
3 ^1B1 -108.1657496634
1 ^3B1 -108.3938427863
2 ^3B1 -108.2489182897
3 ^3B1 -108.2171529530
1 ^1B2 -108.3713983316
2 ^1B2 -108.2458194985
3 ^1B2 -108.1657496634
1 ^3B2 -108.3938427863
2 ^3B2 -108.2489182897
3 ^3B2 -108.2171529530
1 ^1A2 -108.0658819674
2 ^1A2 -107.9376202515
3 ^1A2 -107.7365804645
1 ^3A2 -108.0801977305
2 ^3A2 -107.9382325194
3 ^3A2 -107.7411598239
Total SCF energy: -108.3264696244
Total RSTAR energy: -108.7549231552
Total CCSD energy: -108.7643607010
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3927084 | 10.68614 | 86189.537 | 96.38 |
| ^1A1 | 2 | 0.4514256 | 12.28391 | 99076.458 | 96.28 |
| ^1A1 | 3 | 0.5079444 | 13.82187 | 111480.900 | 95.68 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3637977 | 9.89944 | 79844.355 | 99.33 |
| ^3A1 | 2 | 0.4206982 | 11.44778 | 92332.587 | 99.12 |
| ^3A1 | 3 | 0.4756719 | 12.94369 | 104397.917 | 98.77 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3822502 | 10.40156 | 83894.230 | 95.68 |
| ^1B1 | 2 | 0.5186224 | 14.11243 | 113824.462 | 95.59 |
| ^1B1 | 3 | 0.5881451 | 16.00424 | 129082.918 | 96.49 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3597803 | 9.79012 | 78962.655 | 99.17 |
| ^3B1 | 2 | 0.5141693 | 13.99126 | 112847.106 | 98.54 |
| ^3B1 | 3 | 0.5370485 | 14.61383 | 117868.530 | 99.11 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3822502 | 10.40156 | 83894.230 | 95.68 |
| ^1B2 | 2 | 0.5186224 | 14.11243 | 113824.462 | 95.59 |
| ^1B2 | 3 | 0.5881451 | 16.00424 | 129082.918 | 96.49 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3597803 | 9.79012 | 78962.655 | 99.17 |
| ^3B2 | 2 | 0.5141693 | 13.99126 | 112847.106 | 98.54 |
| ^3B2 | 3 | 0.5370485 | 14.61383 | 117868.530 | 99.11 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6846444 | 18.63012 | 150262.082 | 95.31 |
| ^1A2 | 2 | 0.8208295 | 22.33591 | 180151.261 | 95.05 |
| ^1A2 | 3 | 1.0145487 | 27.60727 | 222667.690 | 76.87 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.6711888 | 18.26398 | 147308.922 | 99.11 |
| ^3A2 | 2 | 0.8198044 | 22.30801 | 179926.277 | 98.39 |
| ^3A2 | 3 | 1.0175218 | 27.68818 | 223320.213 | 97.82 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -108.3716522719
2 ^1A1 -108.3129351383
3 ^1A1 -108.2564163420
1 ^3A1 -108.4005630469
2 ^3A1 -108.3436624765
3 ^3A1 -108.2886887857
1 ^1B1 -108.3821104610
2 ^1B1 -108.2457382852
3 ^1B1 -108.1762156449
1 ^3B1 -108.4045803702
2 ^3B1 -108.2501914492
3 ^3B1 -108.2273121574
1 ^1B2 -108.3821104610
2 ^1B2 -108.2457382852
3 ^1B2 -108.1762156449
1 ^3B2 -108.4045803702
2 ^3B2 -108.2501914492
3 ^3B2 -108.2273121574
1 ^1A2 -108.0797162737
2 ^1A2 -107.9435311517
3 ^1A2 -107.7498120443
1 ^3A2 -108.0931718610
2 ^3A2 -107.9445562554
3 ^3A2 -107.7468389328
Total SCF energy: -108.3264696244
Total RSTAR energy: -108.7643607010
Total CC3 energy: -108.7735761268
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3913358 | 10.64879 | 85888.283 | 95.49 |
| ^1A1 | 2 | 0.4497729 | 12.23894 | 98713.743 | 95.59 |
| ^1A1 | 3 | 0.5031596 | 13.69167 | 110430.760 | 94.03 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3639623 | 9.90392 | 79880.494 | 99.18 |
| ^3A1 | 2 | 0.4206171 | 11.44557 | 92314.779 | 98.91 |
| ^3A1 | 3 | 0.4734187 | 12.88238 | 103903.398 | 98.30 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3811742 | 10.37228 | 83658.063 | 94.78 |
| ^1B1 | 2 | 0.5145025 | 14.00032 | 112920.242 | 93.88 |
| ^1B1 | 3 | 0.5867113 | 15.96523 | 128768.236 | 95.65 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3598296 | 9.79146 | 78973.470 | 98.99 |
| ^3B1 | 2 | 0.5106210 | 13.89470 | 112068.350 | 97.93 |
| ^3B1 | 3 | 0.5362047 | 14.59087 | 117683.317 | 98.90 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3811742 | 10.37228 | 83658.063 | 94.78 |
| ^1B2 | 2 | 0.5145025 | 14.00032 | 112920.242 | 93.88 |
| ^1B2 | 3 | 0.5867113 | 15.96523 | 128768.236 | 95.65 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3598296 | 9.79146 | 78973.470 | 98.99 |
| ^3B2 | 2 | 0.5106210 | 13.89470 | 112068.350 | 97.93 |
| ^3B2 | 3 | 0.5362047 | 14.59087 | 117683.317 | 98.90 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6828573 | 18.58149 | 149869.861 | 94.06 |
| ^1A2 | 2 | 0.8161795 | 22.20937 | 179130.693 | 92.29 |
| ^1A2 | 3 | 0.9553847 | 25.99734 | 209682.700 | 9.16 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.6708763 | 18.25547 | 147240.321 | 98.91 |
| ^3A2 | 2 | 0.8152538 | 22.18418 | 178927.515 | 97.46 |
| ^3A2 | 3 | 0.9826847 | 26.74021 | 215674.354 | 6.19 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -108.3822403110
2 ^1A1 -108.3238032165
3 ^1A1 -108.2704165590
1 ^3A1 -108.4096138105
2 ^3A1 -108.3529590432
3 ^3A1 -108.3001574079
1 ^1B1 -108.3924019429
2 ^1B1 -108.2590736428
3 ^1B1 -108.1868648684
1 ^3B1 -108.4137465191
2 ^3B1 -108.2629551475
3 ^3B1 -108.2373714743
1 ^1B2 -108.3924019429
2 ^1B2 -108.2590736428
3 ^1B2 -108.1868648684
1 ^3B2 -108.4137465191
2 ^3B2 -108.2629551475
3 ^3B2 -108.2373714743
1 ^1A2 -108.0907187877
2 ^1A2 -107.9573966271
3 ^1A2 -107.8181914393
1 ^3A2 -108.1026998559
2 ^3A2 -107.9583223765
3 ^3A2 -107.7908914532
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 68602.286 17238.703
Date and time (Linux) : Wed Jan 22 18:40:16 2020
Host name : nazare053.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 19 hours 3 minutes 30 seconds
Total wall time used in DALTON: 4 hours 47 minutes 21 seconds
Date and time (Linux) : Wed Jan 22 18:40:16 2020
Host name : nazare053.cluster
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