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BSE-PES/Data/diatomics/BF/QZ/bf_bf-11.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +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 09:39:25 2020
Host name : nazare040.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/BF/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=5.0 Atoms=1
B 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 1.100
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 5.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 5 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
Atomic type no. 2
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/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
----------------------------
9 : 0.00000000 0.00000000 0.40357083 Isotope 1
5 : 0.00000000 0.00000000 -0.69642917 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
---------------
B 11.009305
F 18.998403
Total mass: 30.007708 amu
Natural abundance: 80.100 %
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
----------------------------------------------------------------------
B 1 5.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
F 1 9.0000 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
B : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.6964291741
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.4035708259
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 B z 3
2 F z 6
Symmetry B1 ( 2)
3 B x 1
4 F x 4
Symmetry B2 ( 3)
5 B y 2
6 F y 5
Interatomic separations (in Angstrom):
--------------------------------------
B F
------ ------
B : 0.000000
F : 0.582095 0.000000
Max interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr)
between atoms 2 and 1, "F " and "B ".
Min YX interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F B 0.582095
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 2.361739 0.000000 1.000000 0.000000
IC 2.361739 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 213986.01 MHz ( 7.137805 cm-1)
@ Nuclear repulsion energy : 40.909090909091 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 60 32 32 16
Symmetry A1 ( 1)
1 B s 1
2 B s 2
3 B s 3
4 B s 4
5 B s 5
6 B pz 8
7 B pz 11
8 B pz 14
9 B pz 17
10 B dxx 18
11 B dyy 21
12 B dzz 23
13 B dxx 24
14 B dyy 27
15 B dzz 29
16 B dxx 30
17 B dyy 33
18 B dzz 35
19 B fxxz 38
20 B fyyz 43
21 B fzzz 45
22 B fxxz 48
23 B fyyz 53
24 B fzzz 55
25 B g500 56
26 B g500 59
27 B g500 61
28 B g500 66
29 B g500 68
30 B g500 70
31 F s 71
32 F s 72
33 F s 73
34 F s 74
35 F s 75
36 F pz 78
37 F pz 81
38 F pz 84
39 F pz 87
40 F dxx 88
41 F dyy 91
42 F dzz 93
43 F dxx 94
44 F dyy 97
45 F dzz 99
46 F dxx 100
47 F dyy 103
48 F dzz 105
49 F fxxz 108
50 F fyyz 113
51 F fzzz 115
52 F fxxz 118
53 F fyyz 123
54 F fzzz 125
55 F g500 126
56 F g500 129
57 F g500 131
58 F g500 136
59 F g500 138
60 F g500 140
Symmetry B1 ( 2)
61 B px 6
62 B px 9
63 B px 12
64 B px 15
65 B dxz 20
66 B dxz 26
67 B dxz 32
68 B fxxx 36
69 B fxyy 39
70 B fxzz 41
71 B fxxx 46
72 B fxyy 49
73 B fxzz 51
74 B g500 58
75 B g500 63
76 B g500 65
77 F px 76
78 F px 79
79 F px 82
80 F px 85
81 F dxz 90
82 F dxz 96
83 F dxz 102
84 F fxxx 106
85 F fxyy 109
86 F fxzz 111
87 F fxxx 116
88 F fxyy 119
89 F fxzz 121
90 F g500 128
91 F g500 133
92 F g500 135
Symmetry B2 ( 3)
93 B py 7
94 B py 10
95 B py 13
96 B py 16
97 B dyz 22
98 B dyz 28
99 B dyz 34
100 B fxxy 37
101 B fyyy 42
102 B fyzz 44
103 B fxxy 47
104 B fyyy 52
105 B fyzz 54
106 B g500 60
107 B g500 67
108 B g500 69
109 F py 77
110 F py 80
111 F py 83
112 F py 86
113 F dyz 92
114 F dyz 98
115 F dyz 104
116 F fxxy 107
117 F fyyy 112
118 F fyzz 114
119 F fxxy 117
120 F fyyy 122
121 F fyzz 124
122 F g500 130
123 F g500 137
124 F g500 139
Symmetry A2 ( 4)
125 B dxy 19
126 B dxy 25
127 B dxy 31
128 B fxyz 40
129 B fxyz 50
130 B g500 57
131 B g500 62
132 B g500 64
133 F dxy 89
134 F dxy 95
135 F dxy 101
136 F fxyz 110
137 F fxyz 120
138 F g500 127
139 F g500 132
140 F 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 0.14999156 0.38124050 1.27168142
Time used in DERHAM is 0.12 seconds
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% )
HERMIT - Megabytes written: 133.668
Time used in TWOINT is 4.29 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
-26.402679 -7.950611 -1.741053 -0.709081 -0.281738
-0.099937
Huckel EWMO eigenvalues for symmetry : 2
-0.868249 -0.171651
Huckel EWMO eigenvalues for symmetry : 3
-0.868249 -0.171651
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 09:39:27 2020
Host name : nazare040.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 1.13 seconds
WALL time used in FORMSUP is 0.54 seconds
@ 1 -119.559002265 7.98D+00 -1.20D+02 5 1 1 0
Virial theorem: -V/T = 1.924001
@ MULPOP B -1.15; F 1.15;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -120.825511916 2.33D+00 -1.27D+00 5 1 1 0
Virial theorem: -V/T = 1.880860
@ MULPOP B -0.90; F 0.90;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -120.951336246 5.03D-01 -1.26D-01 5 1 1 0
Virial theorem: -V/T = 1.911780
@ MULPOP B -1.07; F 1.07;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -120.961807582 9.67D-02 -1.05D-02 5 1 1 0
Virial theorem: -V/T = 1.907529
@ MULPOP B -1.01; F 1.01;
-----------------------------------------------------------------------------
@ 5 -120.962692498 2.03D-02 -8.85D-04 5 1 1 0
Virial theorem: -V/T = 1.907810
@ MULPOP B -0.98; F 0.98;
-----------------------------------------------------------------------------
@ 6 -120.962762983 5.76D-03 -7.05D-05 5 1 1 0
Virial theorem: -V/T = 1.907803
@ MULPOP B -0.96; F 0.96;
-----------------------------------------------------------------------------
@ 7 -120.962768287 1.19D-03 -5.30D-06 5 1 1 0
Virial theorem: -V/T = 1.907827
@ MULPOP B -0.96; F 0.96;
-----------------------------------------------------------------------------
@ 8 -120.962768641 1.67D-04 -3.54D-07 5 1 1 0
Virial theorem: -V/T = 1.907822
@ MULPOP B -0.96; F 0.96;
-----------------------------------------------------------------------------
@ 9 -120.962768645 1.87D-05 -4.03D-09 5 1 1 0
Virial theorem: -V/T = 1.907822
@ MULPOP B -0.96; F 0.96;
-----------------------------------------------------------------------------
@ 10 -120.962768645 2.00D-06 -3.28D-11 5 1 1 0
Virial theorem: -V/T = 1.907823
@ MULPOP B -0.96; F 0.96;
-----------------------------------------------------------------------------
@ 11 -120.962768645 3.55D-07 -5.68D-13 5 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -120.962768645473 3.55D-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 -26.56915880 -7.98359642 -1.83061412 -0.86135914 -0.34351807
0.09128919 0.17222392 0.36012209 0.37956284 0.43978755
0.57916923 0.67119673 0.95728440 1.03369795 1.17585011
1.18457660 1.35858492 1.39627699 1.79752794 2.09386701
2.16594196 2.37395389 2.40659912 2.89794778 3.00994155
2 B1 -1.23025415 0.11344248 0.35091498 0.42173458 0.67329766
0.93108168 1.21474446 1.23281415 1.43573398 1.83696205
2.22345812 2.68878496 3.31907601 3.56187650 3.81961889
3.93616366 4.36275750 4.76880674 5.32716090 5.67789654
6.62414163
3 B2 -1.23025415 0.11344248 0.35091498 0.42173458 0.67329766
0.93108168 1.21474446 1.23281415 1.43573398 1.83696205
2.22345812 2.68878496 3.31907601 3.56187650 3.81961889
3.93616366 4.36275750 4.76880674 5.32716090 5.67789654
6.62414163
4 A2 0.37956284 1.03369795 1.17585011 2.16594196 2.40659912
3.42485131 3.64060151 4.27179411 4.98446108 5.67473109
7.75501793 11.84186480 12.64292535 15.40414443 16.26633872
31.52325835
E(LUMO) : 0.09128919 au (symmetry 1)
- E(HOMO) : -0.34351807 au (symmetry 1)
------------------------------------------
gap : 0.43480725 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 2.432 0.868
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -120.962768645473
@ Nuclear repulsion: 40.909090909091
@ Electronic energy: -161.871859554564
@ Final gradient norm: 0.000000355136
Date and time (Linux) : Wed Jan 22 09:39:27 2020
Host name : nazare040.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 B :s -0.0039 -0.9818 0.0518 -0.0272 0.0082 -0.0724 0.0884
2 B :s -0.0104 -0.0416 -0.9227 0.9727 0.6971 -0.4278 0.6418
3 B :s 0.0243 -0.4859 0.0381 0.8359 -0.4120 -1.2083 3.5677
4 B :s 0.0057 0.1136 0.5924 -0.8421 -0.0096 4.8857 -6.9730
5 B :s 0.0031 0.0112 0.2674 -0.3202 0.3377 6.0516 -6.1033
6 B :pz -0.0093 -0.3878 -0.9342 1.5860 -0.7506 0.2112 -0.2997
7 B :pz 0.0190 0.0285 0.2148 0.0601 0.0008 2.0067 1.0252
8 B :pz 0.0050 0.1901 0.4620 -0.7159 0.2188 -2.2088 -2.9999
9 B :pz 0.0023 0.0995 0.2385 -0.4135 0.1011 0.9754 1.5609
10 B :dxx -0.0000 0.0044 0.0066 -0.0116 0.0079 0.1149 -0.1218
11 B :dyy -0.0000 0.0044 0.0066 -0.0116 0.0079 0.1149 -0.1218
12 B :dzz 0.0004 -0.0223 -0.0240 0.0582 -0.0097 0.1637 -0.0516
13 B :dxx -0.0009 0.0156 0.0005 -0.0242 -0.0347 -1.1414 1.2571
14 B :dyy -0.0009 0.0156 0.0005 -0.0242 -0.0347 -1.1414 1.2571
15 B :dzz 0.0003 0.0571 0.0102 -0.0425 -0.0483 -0.6849 1.3412
16 B :dxx -0.0000 -0.0010 -0.0016 0.0098 -0.0146 -1.2135 1.3375
17 B :dyy -0.0000 -0.0010 -0.0016 0.0098 -0.0146 -1.2135 1.3375
18 B :dzz -0.0001 0.0017 -0.0010 0.0097 -0.0469 -1.1763 1.3944
19 B :fxxz -0.0005 -0.0127 -0.0080 0.0089 -0.0068 -0.0198 0.0050
20 B :fyyz -0.0005 -0.0127 -0.0080 0.0089 -0.0068 -0.0198 0.0050
21 B :fzzz -0.0006 -0.0140 -0.0125 0.0162 -0.0079 -0.0019 0.0265
22 B :fxxz -0.0003 0.0070 -0.0009 -0.0084 -0.0088 0.2863 0.2305
23 B :fyyz -0.0003 0.0070 -0.0009 -0.0084 -0.0088 0.2863 0.2305
24 B :fzzz -0.0001 0.0085 -0.0016 -0.0075 -0.0120 0.3290 0.2874
25 B :g500 0.0000 0.0016 0.0006 -0.0017 0.0026 0.0449 -0.0487
26 B :g500 0.0000 0.0031 0.0011 -0.0034 0.0051 0.0898 -0.0973
27 B :g500 0.0002 -0.0037 -0.0014 0.0075 0.0027 0.0777 -0.0866
28 B :g500 0.0000 0.0016 0.0006 -0.0017 0.0026 0.0449 -0.0487
29 B :g500 0.0002 -0.0037 -0.0014 0.0075 0.0027 0.0777 -0.0866
30 B :g500 0.0001 -0.0049 -0.0026 0.0091 0.0000 0.0340 -0.0348
31 F :s -1.0022 0.0147 0.0058 0.0060 -0.0008 0.0069 0.0111
32 F :s -0.0172 -0.1290 -1.0311 0.1051 -0.1990 -0.0437 -0.0548
33 F :s -0.0014 -0.0089 0.0131 -0.0263 -0.0229 -0.1506 -0.2798
34 F :s -0.0180 0.5356 0.2423 -1.1649 0.2336 -1.5722 -0.8753
35 F :s 0.0097 -0.2287 0.0125 0.3053 0.2225 -1.7040 3.4438
36 F :pz 0.0229 0.1406 0.1127 -1.1712 -0.0115 -0.1427 -0.0272
37 F :pz -0.0112 0.0408 0.0189 -0.1153 0.0273 -0.0351 0.0863
38 F :pz 0.0027 -0.4693 -0.1596 0.9811 -0.2438 0.7446 -0.4747
39 F :pz -0.0059 -0.0122 -0.0173 0.0301 -0.1208 0.2724 -0.8938
43 F :dxx 0.0009 0.0085 0.0013 -0.0115 0.0045 -0.0130 -0.0143
44 F :dyy 0.0009 0.0085 0.0013 -0.0115 0.0045 -0.0130 -0.0143
45 F :dzz 0.0033 -0.0250 -0.0227 0.0362 -0.0202 -0.0081 -0.0447
46 F :dxx -0.0018 0.0339 0.0076 -0.0953 0.0066 -0.1803 -0.2789
47 F :dyy -0.0018 0.0339 0.0076 -0.0953 0.0066 -0.1803 -0.2789
48 F :dzz -0.0025 0.0710 0.0151 -0.1672 0.0162 -0.2051 -0.1466
52 F :fxxz -0.0005 0.0242 0.0109 -0.0576 0.0101 -0.0251 0.0413
53 F :fyyz -0.0005 0.0242 0.0109 -0.0576 0.0101 -0.0251 0.0413
54 F :fzzz -0.0006 0.0232 0.0094 -0.0545 0.0116 -0.0325 0.0202
Orbital 8 9 10 11 12 13 14
1 B :s -0.0689 -0.0000 0.1752 0.1576 -0.3174 -0.0078 0.0000
2 B :s -0.6026 -0.0000 0.6082 0.3581 -1.5480 -0.6294 0.0000
3 B :s -4.9387 -0.0000 4.9610 8.5167 -9.0410 5.9857 0.0000
4 B :s -22.3566 -0.0000 -6.2027 -23.0171 -25.6518 47.3413 0.0000
5 B :s -3.2459 -0.0000 -7.9067 -6.8443 -1.1642 5.1054 0.0000
6 B :pz 0.0791 -0.0000 0.3587 0.5797 -0.3218 -0.4286 0.0000
7 B :pz -7.6500 -0.0000 -2.4225 1.8397 -2.7197 15.2508 0.0000
8 B :pz 3.4500 0.0000 7.3298 -9.6929 12.4522 -9.8596 -0.0000
9 B :pz -0.4056 -0.0000 -1.1075 1.1831 0.4046 0.7982 0.0000
10 B :dxx 0.0310 -0.1417 -0.2920 -0.2756 0.2852 0.1610 0.2457
11 B :dyy 0.0310 0.1417 -0.2920 -0.2756 0.2852 0.1610 -0.2457
12 B :dzz -0.1373 -0.0000 -0.2535 -0.1542 1.1625 0.2322 0.0000
13 B :dxx 0.5524 0.7593 2.5461 2.8759 -2.7310 -2.1946 -2.1101
14 B :dyy 0.5524 -0.7593 2.5461 2.8759 -2.7310 -2.1946 2.1101
15 B :dzz -1.1741 -0.0000 1.9828 2.9536 -3.8976 1.8645 0.0000
16 B :dxx 1.7995 -0.6634 1.8781 2.4564 0.6395 -2.7036 0.5142
17 B :dyy 1.7995 0.6634 1.8781 2.4564 0.6395 -2.7036 -0.5142
18 B :dzz 0.3965 0.0000 2.9356 1.9721 3.0109 -1.7878 -0.0000
19 B :fxxz 0.0657 -0.0074 0.0055 0.0498 -0.2430 -0.0816 -0.0385
20 B :fyyz 0.0657 0.0074 0.0055 0.0498 -0.2430 -0.0816 0.0385
21 B :fzzz -0.0058 0.0000 0.0120 0.0723 -0.0284 0.0314 -0.0000
22 B :fxxz -1.2667 -0.0341 -0.5183 0.6002 -2.6268 2.9391 -0.3040
23 B :fyyz -1.2667 0.0341 -0.5183 0.6002 -2.6268 2.9391 0.3040
24 B :fzzz -1.4773 -0.0000 -0.4799 0.6690 -2.0597 3.2801 0.0000
25 B :g500 -0.0133 -0.0644 -0.1046 -0.1116 0.0943 0.0886 0.1531
26 B :g500 -0.0267 0.0000 -0.2092 -0.2232 0.1886 0.1772 -0.0000
27 B :g500 0.0247 -0.0705 -0.1798 -0.1964 0.3891 0.0102 0.1119
28 B :g500 -0.0133 0.0644 -0.1046 -0.1116 0.0943 0.0886 -0.1531
29 B :g500 0.0247 0.0705 -0.1798 -0.1964 0.3891 0.0102 -0.1119
30 B :g500 0.0270 0.0000 -0.0660 -0.0860 0.3536 -0.0662 0.0000
31 F :s 0.0302 0.0000 -0.0423 0.0438 0.0277 -0.0316 0.0000
32 F :s 0.0485 0.0000 -0.3307 0.3746 0.1512 -0.2845 0.0000
33 F :s -0.2299 0.0000 0.5278 -0.6940 -1.3032 0.0373 -0.0000
34 F :s 2.1378 0.0000 2.3370 -2.4130 -9.9302 -3.6727 -0.0000
35 F :s 28.9475 0.0000 -8.1693 13.4255 48.8869 -51.2193 -0.0000
36 F :pz 0.1693 0.0000 -0.2531 0.0107 0.1354 0.1836 -0.0000
37 F :pz -0.0676 0.0000 0.0257 0.1411 -0.3077 0.1974 -0.0000
38 F :pz -1.5459 -0.0000 -0.6885 -0.8002 1.5156 2.3117 0.0000
39 F :pz -4.2055 -0.0000 -0.3609 -1.2661 -17.5885 7.3696 0.0000
40 F :dxx -0.0107 -0.0014 0.0133 -0.0192 -0.0120 0.0077 -0.0046
41 F :dyy -0.0107 0.0014 0.0133 -0.0192 -0.0120 0.0077 0.0046
42 F :dzz -0.0133 -0.0000 0.0175 -0.0053 -0.0115 0.0155 -0.0000
43 F :dxx -0.0201 -0.0038 0.0370 -0.0495 -0.0863 0.0136 -0.0170
44 F :dyy -0.0201 0.0038 0.0370 -0.0495 -0.0863 0.0136 0.0170
45 F :dzz -0.0033 0.0000 0.0362 -0.0595 -0.1700 -0.0457 -0.0000
46 F :dxx -0.4637 0.0201 0.6657 -0.8468 -1.9725 0.5285 0.1676
47 F :dyy -0.4637 -0.0201 0.6657 -0.8468 -1.9725 0.5285 -0.1676
48 F :dzz -0.3795 0.0000 0.7462 -0.6333 -1.1302 0.4169 -0.0000
52 F :fxxz 0.0127 -0.0047 0.0061 0.0938 -0.2515 0.0282 -0.0260
53 F :fyyz 0.0127 0.0047 0.0061 0.0938 -0.2515 0.0282 0.0260
54 F :fzzz 0.0407 0.0000 0.0118 0.0495 -0.2705 -0.0438 -0.0000
56 F :g500 -0.0073 0.0000 0.0095 -0.0162 -0.0105 0.0042 -0.0000
57 F :g500 -0.0065 0.0001 0.0127 -0.0094 -0.0148 0.0051 -0.0002
59 F :g500 -0.0065 -0.0001 0.0127 -0.0094 -0.0148 0.0051 0.0002
60 F :g500 -0.0066 -0.0000 0.0063 0.0004 -0.0040 0.0116 0.0000
Orbital 15
10 B :dxx 0.3170
11 B :dyy -0.3170
13 B :dxx -1.0956
14 B :dyy 1.0956
16 B :dxx 0.2562
17 B :dyy -0.2562
19 B :fxxz 0.1024
20 B :fyyz -0.1024
22 B :fxxz 0.6487
23 B :fyyz -0.6487
25 B :g500 0.1052
27 B :g500 0.2061
28 B :g500 -0.1052
29 B :g500 -0.2061
46 F :dxx -0.5573
47 F :dyy 0.5573
52 F :fxxz 0.0814
53 F :fyyz -0.0814
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :px 1.0352 -0.0062 -0.2490 -0.2568 0.8823 -0.8574 -0.3152
2 B :px -0.2600 -0.5740 1.8625 -0.1076 4.1396 0.0365 -3.8560
3 B :px -0.5654 2.5096 -0.8715 9.4595 1.0678 11.6598 -8.8002
4 B :px -0.2581 -1.5580 0.5854 -1.4896 0.3143 -0.6269 0.7491
5 B :dxz 0.0565 0.0191 0.4226 0.3115 0.1430 -0.3297 -1.6950
6 B :dxz 0.0329 -0.0033 -0.5962 -0.1766 2.6084 4.1775 2.9794
7 B :dxz 0.0005 -0.1019 1.6210 1.2856 2.5716 1.0567 -1.6063
8 B :fxxx 0.0126 -0.0181 -0.0264 -0.0901 -0.0428 -0.0945 0.2201
9 B :fxyy 0.0126 -0.0181 -0.0264 -0.0901 -0.0428 -0.0945 0.2201
10 B :fxzz 0.0336 -0.0138 0.0714 -0.0135 0.0841 -0.0522 -0.1546
11 B :fxxx 0.0161 -0.2724 0.1658 -0.8050 0.5235 -0.8262 1.0775
12 B :fxyy 0.0161 -0.2724 0.1658 -0.8050 0.5235 -0.8262 1.0775
13 B :fxzz 0.0239 -0.2903 0.4504 -0.5979 1.1069 -0.5451 0.1039
14 B :g500 0.0010 -0.0001 0.1133 0.0692 -0.0784 -0.2571 -0.4495
15 B :g500 0.0010 -0.0001 0.1133 0.0692 -0.0784 -0.2571 -0.4495
16 B :g500 0.0054 -0.0017 0.1443 0.0880 -0.0410 -0.2606 -0.5546
17 F :px 0.9681 0.1596 0.1129 -0.3473 -0.0827 0.4260 -0.2906
18 F :px -0.0019 -0.0247 0.1864 0.0853 0.2998 0.0017 -0.5927
19 F :px -0.2020 0.0869 -1.8481 -1.3592 -3.0961 -0.6865 6.7022
20 F :px -0.1567 0.1557 -1.7812 -2.1773 -8.4237 -6.2560 3.4267
21 F :dxz -0.0079 -0.0001 0.0082 0.0085 0.0067 0.0206 -0.0203
22 F :dxz -0.0621 -0.0095 0.0181 0.0251 -0.0487 -0.0542 -0.0187
23 F :dxz -0.0081 0.0126 0.4046 0.4160 0.7637 0.5948 -1.4854
27 F :fxxx 0.0040 -0.0103 0.0813 0.0417 0.1353 0.0062 -0.2706
28 F :fxyy 0.0040 -0.0103 0.0813 0.0417 0.1353 0.0062 -0.2706
29 F :fxzz 0.0151 -0.0137 0.0600 -0.0020 0.0664 -0.0727 -0.1531
30 F :g500 0.0044 0.0011 0.0032 0.0024 0.0101 0.0123 -0.0168
31 F :g500 0.0044 0.0011 0.0032 0.0024 0.0101 0.0123 -0.0168
32 F :g500 -0.0004 0.0010 0.0056 0.0088 0.0134 0.0143 -0.0301
Orbital 8 9 10 11
1 B :px -0.0000 -0.9671 0.6618 -0.0774
2 B :px -0.0000 6.2633 5.7389 4.7409
3 B :px 0.0000 -2.6052 6.2116 9.1418
4 B :px 0.0000 0.9599 -0.4119 -0.4363
5 B :dxz -0.0000 0.1425 -0.2020 0.3291
6 B :dxz 0.0000 4.5200 9.1536 1.9770
7 B :dxz -0.0000 1.9148 1.1187 0.7544
8 B :fxxx 0.0271 -0.0025 -0.1601 -0.2791
9 B :fxyy -0.0814 -0.0025 -0.1601 -0.2791
10 B :fxzz 0.0000 0.2627 0.2641 -0.2939
11 B :fxxx -0.2180 1.0458 -0.4367 -0.9571
12 B :fxyy 0.6539 1.0458 -0.4367 -0.9571
13 B :fxzz 0.0000 2.6596 1.5511 -1.1183
14 B :g500 -0.0050 -0.1328 -0.4565 -0.0863
15 B :g500 0.0151 -0.1328 -0.4565 -0.0863
16 B :g500 -0.0000 -0.0017 -0.2872 -0.1943
17 F :px 0.0000 -0.0478 -0.5168 -0.4673
18 F :px -0.0000 1.1662 1.4756 -0.6928
19 F :px 0.0000 -7.9956 -11.5082 1.0298
20 F :px -0.0000 -7.9311 -7.0212 -4.3612
21 F :dxz -0.0000 0.0329 0.0362 0.0497
22 F :dxz 0.0000 0.0355 -0.1046 0.0264
23 F :dxz -0.0000 0.9262 0.4489 3.0127
24 F :fxxx -0.0012 0.0125 0.0202 -0.0143
25 F :fxyy 0.0036 0.0125 0.0202 -0.0143
26 F :fxzz 0.0000 0.0033 0.0181 -0.0081
27 F :fxxx 0.0004 0.4871 0.6886 -0.2605
28 F :fxyy -0.0013 0.4871 0.6886 -0.2605
29 F :fxzz 0.0000 0.4672 0.6301 -0.6051
30 F :g500 0.0020 0.0134 0.0463 0.0089
31 F :g500 -0.0060 0.0134 0.0463 0.0089
32 F :g500 -0.0000 0.0149 0.0425 0.0377
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :py 1.0352 -0.0062 -0.2490 -0.2568 0.8823 -0.8574 -0.3152
2 B :py -0.2600 -0.5740 1.8625 -0.1076 4.1396 0.0365 -3.8560
3 B :py -0.5654 2.5096 -0.8715 9.4595 1.0678 11.6598 -8.8002
4 B :py -0.2581 -1.5580 0.5854 -1.4896 0.3143 -0.6269 0.7491
5 B :dyz 0.0565 0.0191 0.4226 0.3115 0.1430 -0.3297 -1.6950
6 B :dyz 0.0329 -0.0033 -0.5962 -0.1766 2.6084 4.1775 2.9794
7 B :dyz 0.0005 -0.1019 1.6210 1.2856 2.5716 1.0567 -1.6063
8 B :fxxy 0.0126 -0.0181 -0.0264 -0.0901 -0.0428 -0.0945 0.2201
9 B :fyyy 0.0126 -0.0181 -0.0264 -0.0901 -0.0428 -0.0945 0.2201
10 B :fyzz 0.0336 -0.0138 0.0714 -0.0135 0.0841 -0.0522 -0.1546
11 B :fxxy 0.0161 -0.2724 0.1658 -0.8050 0.5235 -0.8262 1.0775
12 B :fyyy 0.0161 -0.2724 0.1658 -0.8050 0.5235 -0.8262 1.0775
13 B :fyzz 0.0239 -0.2903 0.4504 -0.5979 1.1069 -0.5451 0.1039
14 B :g500 0.0010 -0.0001 0.1133 0.0692 -0.0784 -0.2571 -0.4495
15 B :g500 0.0010 -0.0001 0.1133 0.0692 -0.0784 -0.2571 -0.4495
16 B :g500 0.0054 -0.0017 0.1443 0.0880 -0.0410 -0.2606 -0.5546
17 F :py 0.9681 0.1596 0.1129 -0.3473 -0.0827 0.4260 -0.2906
18 F :py -0.0019 -0.0247 0.1864 0.0853 0.2998 0.0017 -0.5927
19 F :py -0.2020 0.0869 -1.8481 -1.3592 -3.0961 -0.6865 6.7022
20 F :py -0.1567 0.1557 -1.7812 -2.1773 -8.4237 -6.2560 3.4267
21 F :dyz -0.0079 -0.0001 0.0082 0.0085 0.0067 0.0206 -0.0203
22 F :dyz -0.0621 -0.0095 0.0181 0.0251 -0.0487 -0.0542 -0.0187
23 F :dyz -0.0081 0.0126 0.4046 0.4160 0.7637 0.5948 -1.4854
27 F :fxxy 0.0040 -0.0103 0.0813 0.0417 0.1353 0.0062 -0.2706
28 F :fyyy 0.0040 -0.0103 0.0813 0.0417 0.1353 0.0062 -0.2706
29 F :fyzz 0.0151 -0.0137 0.0600 -0.0020 0.0664 -0.0727 -0.1531
30 F :g500 0.0044 0.0011 0.0032 0.0024 0.0101 0.0123 -0.0168
31 F :g500 0.0044 0.0011 0.0032 0.0024 0.0101 0.0123 -0.0168
32 F :g500 -0.0004 0.0010 0.0056 0.0088 0.0134 0.0143 -0.0301
Orbital 8 9 10 11
1 B :py -0.0000 -0.9671 0.6618 -0.0774
2 B :py -0.0000 6.2633 5.7389 4.7409
3 B :py 0.0000 -2.6052 6.2116 9.1418
4 B :py 0.0000 0.9599 -0.4119 -0.4363
5 B :dyz -0.0000 0.1425 -0.2020 0.3291
6 B :dyz 0.0000 4.5200 9.1536 1.9770
7 B :dyz 0.0000 1.9148 1.1187 0.7544
8 B :fxxy -0.0814 -0.0025 -0.1601 -0.2791
9 B :fyyy 0.0271 -0.0025 -0.1601 -0.2791
10 B :fyzz 0.0000 0.2627 0.2641 -0.2939
11 B :fxxy 0.6539 1.0458 -0.4367 -0.9571
12 B :fyyy -0.2180 1.0458 -0.4367 -0.9571
13 B :fyzz -0.0000 2.6596 1.5511 -1.1183
14 B :g500 0.0151 -0.1328 -0.4565 -0.0863
15 B :g500 -0.0050 -0.1328 -0.4565 -0.0863
16 B :g500 -0.0000 -0.0017 -0.2872 -0.1943
17 F :py -0.0000 -0.0478 -0.5168 -0.4673
18 F :py 0.0000 1.1662 1.4756 -0.6928
19 F :py -0.0000 -7.9956 -11.5082 1.0298
20 F :py 0.0000 -7.9311 -7.0212 -4.3612
21 F :dyz 0.0000 0.0329 0.0362 0.0497
22 F :dyz 0.0000 0.0355 -0.1046 0.0264
23 F :dyz -0.0000 0.9262 0.4489 3.0127
24 F :fxxy 0.0036 0.0125 0.0202 -0.0143
25 F :fyyy -0.0012 0.0125 0.0202 -0.0143
26 F :fyzz -0.0000 0.0033 0.0181 -0.0081
27 F :fxxy -0.0013 0.4871 0.6886 -0.2605
28 F :fyyy 0.0004 0.4871 0.6886 -0.2605
29 F :fyzz 0.0000 0.4672 0.6301 -0.6051
30 F :g500 -0.0060 0.0134 0.0463 0.0089
31 F :g500 0.0020 0.0134 0.0463 0.0089
32 F :g500 -0.0000 0.0149 0.0425 0.0377
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :dxy -0.2834 -0.4914 -0.6340 0.0681 1.9665 -0.0000 -0.5442
2 B :dxy 1.5187 4.2203 2.1912 4.2462 -5.5675 0.0000 0.2597
3 B :dxy -1.3268 -1.0284 -0.5125 -0.4741 0.7302 -0.0000 -0.0553
4 B :fxyz -0.0148 0.0770 -0.2047 0.7290 0.6175 -0.0000 -0.0399
5 B :fxyz -0.0683 0.6080 -1.2974 1.1724 0.6644 -0.0000 -0.7582
6 B :g500 -0.1288 -0.3062 -0.2104 -0.2418 0.6971 -0.2896 -0.0076
7 B :g500 -0.1288 -0.3062 -0.2104 -0.2418 0.6971 0.2896 -0.0076
8 B :g500 -0.1409 -0.2239 -0.4123 0.0993 0.9342 -0.0000 -1.0127
9 F :dxy -0.0028 0.0093 0.0057 -0.0480 -0.0093 0.0000 0.0465
10 F :dxy -0.0076 0.0340 -0.0104 -0.0371 0.0486 -0.0000 -0.0931
11 F :dxy 0.0403 -0.3352 1.1146 -3.3415 -2.1858 0.0000 1.6377
12 F :fxyz 0.0017 -0.0065 0.0104 -0.0200 -0.0251 0.0000 0.0037
13 F :fxyz -0.0093 0.0520 -0.1628 0.4542 0.3123 -0.0000 -0.2079
14 F :g500 0.0001 -0.0003 0.0035 -0.0088 -0.0068 0.0050 0.0430
15 F :g500 0.0001 -0.0003 0.0035 -0.0088 -0.0068 -0.0050 0.0430
16 F :g500 0.0001 0.0005 0.0119 -0.0465 -0.0302 0.0000 0.0361
Orbital 8 9 10
1 B :dxy -1.2424 -0.2471 -1.0992
2 B :dxy -2.4166 5.2194 -0.7378
3 B :dxy 0.1491 -0.5044 0.0236
4 B :fxyz -2.4127 -0.7717 -0.3731
5 B :fxyz -0.8552 -0.1651 -0.4429
6 B :g500 0.1327 -0.7029 -0.0443
7 B :g500 0.1327 -0.7029 -0.0443
8 B :g500 -0.9317 -0.9365 0.1226
9 F :dxy 0.0330 0.0507 -0.1205
10 F :dxy -0.3507 -0.0457 -0.0362
11 F :dxy 4.3556 1.1094 1.9509
12 F :fxyz 0.0331 0.0078 0.0948
13 F :fxyz -0.8590 -0.4370 -1.5670
14 F :g500 0.0514 0.0309 -0.0741
15 F :g500 0.0514 0.0309 -0.0741
16 F :g500 0.1218 0.0452 -0.0405
Total CPU time used in SIRIUS : 2.53 seconds
Total wall time used in SIRIUS : 0.89 seconds
Date and time (Linux) : Wed Jan 22 09:39:27 2020
Host name : nazare040.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 : -121.3846977546609338
Iter. 1: Coupled cluster CC2 energy : -121.3846833085785590
Iter. 2: Coupled cluster CC2 energy : -121.3862924541168411
Iter. 3: Coupled cluster CC2 energy : -121.3864305995487882
Iter. 4: Coupled cluster CC2 energy : -121.3863722332297215
Iter. 5: Coupled cluster CC2 energy : -121.3863657131663558
Iter. 6: Coupled cluster CC2 energy : -121.3863689500298477
Iter. 7: Coupled cluster CC2 energy : -121.3863690703402938
Iter. 8: Coupled cluster CC2 energy : -121.3863689386616471
Iter. 9: Coupled cluster CC2 energy : -121.3863689597853579
Iter. 10: Coupled cluster CC2 energy : -121.3863689611741421
CC2 energy converged to within 0.10D-07 is -121.386368961174
Final 2-norm of the CC vector function: 4.32479977D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -120.9627686455
Total MP2 energy: -121.3846977547
Total CC2 energy: -121.3863689612
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 118745
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.221
Start vector guessed from diagonal
... selected element no.222
Start vector guessed from diagonal
... selected element no.223
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2530387614 6.8855349569
2 0.3320539226 9.0356468670
3 0.4806740428 13.0798060594
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -121.133330199757268
@@ 1 2 -121.054315038547628
@@ 1 3 -120.905694918337119
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5690 %
Double Excitation Contribution : 2.4310 %
||T1||/||T2|| : 6.3352
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 | | 0.974041 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.068924 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.056581 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.054061 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.038909 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | -0.031379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.197554
Printed all double excitations greater than 0.031183
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7222 %
Double Excitation Contribution : 2.2778 %
||T1||/||T2|| : 6.5499
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 | | 0.977617 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.055461 |
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.086183 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | -0.035466 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | -0.039590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.197709
Printed all double excitations greater than 0.030185
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4743 %
Double Excitation Contribution : 2.5257 %
||T1||/||T2|| : 6.2123
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 5 | 223 | | 0.974719 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.035440 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | 0.075909 |
| 1 1 1 1 | 3 3 5 5 | 223 223 | 24976 | -0.033653 |
| 1 1 1 1 | 5 3 5 5 | 225 223 | 25423 | -0.032701 |
| 1 1 1 1 | 6 3 5 5 | 226 223 | 25648 | -0.047706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.197458
Printed all double excitations greater than 0.031785
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 237153
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.221
Start vector guessed from diagonal
... selected element no.222
Start vector guessed from diagonal
... selected element no.223
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2352601785 6.4017551078
2 0.2971778166 8.0866197469
3 0.4461535184 12.1404548056
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -121.151108782625130
@@ 1 2 -121.089191144548209
@@ 1 3 -120.940215442780172
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4018 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4925 %
Double Excitation Contribution (+/-): 0.0858 % / 0.4217 %
||T1||/||T2|| : 14.0013
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 | | 0.960342 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.028819 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | -0.025133 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | -0.014954 |
| 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | -0.015157 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | -0.018787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.199492
Printed all double excitations greater than 0.014248
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5848 %
Double Excitation Contribution (+/-): 0.0570 % / 0.3582 %
||T1||/||T2|| : 15.4864
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 | | 0.964747 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.029315 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.017403 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | -0.013772 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | -0.023042 |
| 1 1 1 1 | 8 2 5 5 | 228 222 | (-) 26100 | -0.012933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.199584
Printed all double excitations greater than 0.012888
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5158 %
Double Excitation Contribution (+/-): 0.0721 % / 0.4120 %
||T1||/||T2|| : 14.3369
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 5 | 223 | | 0.969266 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.032513 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.023035 |
| 1 1 1 1 | 6 3 5 5 | 226 223 | (-) 25648 | -0.014070 |
| 1 1 1 1 | 8 3 5 5 | 228 223 | (-) 26101 | -0.014142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.199515
Printed all double excitations greater than 0.013916
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no.126
Start vector guessed from diagonal
... selected element no.127
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2633137307 7.1651310927
2 0.4543209709 12.3627024926
3 0.5317605591 14.4699408815
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -121.123055230516002
@@ 2 2 -120.932047990319674
@@ 2 3 -120.854608402068237
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7561 %
Double Excitation Contribution : 3.2439 %
||T1||/||T2|| : 5.4614
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 | | 0.974990 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.083159 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.081540 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.063656 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.037951 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.043743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.196729
Printed all double excitations greater than 0.036022
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6395 %
Double Excitation Contribution : 2.3605 %
||T1||/||T2|| : 6.4315
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 | | 0.978976 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.053223 |
| 2 1 1 1 | 27 23 3 4 | 89 188 | 42351 | -0.043261 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.040351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.197625
Printed all double excitations greater than 0.030728
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8085 %
Double Excitation Contribution : 3.1915 %
||T1||/||T2|| : 5.5076
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 5 | 127 | | 0.967816 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.072130 |
| 1 1 2 1 | 40 24 1 4 | 195 189 | 42683 | -0.057835 |
| 1 1 2 1 | 41 24 1 4 | 196 189 | 42684 | 0.042178 |
| 1 1 2 1 | 42 24 1 4 | 197 189 | 42685 | -0.057834 |
| 1 1 2 1 | 44 24 1 4 | 199 189 | 42687 | -0.041734 |
| 1 1 2 1 | 47 24 1 4 | 202 189 | 42690 | -0.041983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.196783
Printed all double excitations greater than 0.035730
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no.126
Start vector guessed from diagonal
... selected element no.127
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2289267580 6.2294139686
2 0.3868423272 10.5265151948
3 0.5176766016 14.0866969040
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -121.157442203149159
@@ 2 2 -120.999526633949685
@@ 2 3 -120.868692359524559
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5992 %
Double Excitation Contribution (+/-): 0.0588 % / 0.3420 %
||T1||/||T2|| : 15.7638
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 | | 0.926696 |
| 2 1 | 2 5 | 126 | | 0.296854 |
| 2 1 | 3 5 | 127 | | -0.209252 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.019657 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.025663 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.015919 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.014210 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | (-) 42014 | 0.014088 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | 0.014200 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.199599
Printed all double excitations greater than 0.012662
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5324 %
Double Excitation Contribution (+/-): 0.0700 % / 0.3976 %
||T1||/||T2|| : 14.5894
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 | | -0.329601 |
| 2 1 | 2 5 | 126 | | 0.898843 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.023156 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.020849 |
| 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.017059 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.015903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.199532
Printed all double excitations greater than 0.013677
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4247 %
Double Excitation Contribution (+/-): 0.0757 % / 0.4996 %
||T1||/||T2|| : 13.1463
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 | | 0.242861 |
| 2 1 | 3 5 | 127 | | 0.946786 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 40 24 1 4 | 195 189 | (-) 42683 | 0.023360 |
| 1 1 2 1 | 41 24 1 4 | 196 189 | (-) 42684 | -0.031937 |
| 1 1 2 1 | 42 24 1 4 | 197 189 | (-) 42685 | 0.017693 |
| 1 1 2 1 | 45 24 1 4 | 200 189 | (-) 42688 | 0.016389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.199424
Printed all double excitations greater than 0.015170
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no.126
Start vector guessed from diagonal
... selected element no.127
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2633137307 7.1651310927
2 0.4543209709 12.3627024926
3 0.5317605591 14.4699408815
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -121.123055230516059
@@ 3 2 -120.932047990319646
@@ 3 3 -120.854608402069289
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7561 %
Double Excitation Contribution : 3.2439 %
||T1||/||T2|| : 5.4614
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 | | 0.974990 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.083159 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.081540 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.063656 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.037951 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.043743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.196729
Printed all double excitations greater than 0.036022
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6395 %
Double Excitation Contribution : 2.3605 %
||T1||/||T2|| : 6.4315
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 | | 0.978976 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.053223 |
| 3 1 1 1 | 27 23 3 4 | 89 188 | 42351 | -0.043261 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.040351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.197625
Printed all double excitations greater than 0.030728
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8085 %
Double Excitation Contribution : 3.1915 %
||T1||/||T2|| : 5.5076
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 5 | 127 | | 0.967816 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.072130 |
| 1 1 3 1 | 24 24 1 4 | 195 189 | 42683 | -0.057835 |
| 1 1 3 1 | 25 24 1 4 | 196 189 | 42684 | 0.042178 |
| 1 1 3 1 | 26 24 1 4 | 197 189 | 42685 | -0.057834 |
| 1 1 3 1 | 28 24 1 4 | 199 189 | 42687 | -0.041734 |
| 1 1 3 1 | 31 24 1 4 | 202 189 | 42690 | -0.041983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.196783
Printed all double excitations greater than 0.035730
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no.126
Start vector guessed from diagonal
... selected element no.127
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2289267580 6.2294139686
2 0.3868423272 10.5265151948
3 0.5176766016 14.0866969040
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -121.157442203149174
@@ 3 2 -120.999526633949699
@@ 3 3 -120.868692359525596
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5992 %
Double Excitation Contribution (+/-): 0.0588 % / 0.3420 %
||T1||/||T2|| : 15.7638
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 | | 0.926696 |
| 3 1 | 2 5 | 126 | | 0.296854 |
| 3 1 | 3 5 | 127 | | -0.209252 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.019657 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.025663 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.015919 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.014210 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | (-) 42014 | 0.014088 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | 0.014200 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.199599
Printed all double excitations greater than 0.012662
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5324 %
Double Excitation Contribution (+/-): 0.0700 % / 0.3976 %
||T1||/||T2|| : 14.5894
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 | | -0.329601 |
| 3 1 | 2 5 | 126 | | 0.898843 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.023156 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.020849 |
| 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.017059 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.015903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.199532
Printed all double excitations greater than 0.013677
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4247 %
Double Excitation Contribution (+/-): 0.0757 % / 0.4996 %
||T1||/||T2|| : 13.1463
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 | | 0.242861 |
| 3 1 | 3 5 | 127 | | 0.946786 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 24 24 1 4 | 195 189 | (-) 42683 | 0.023360 |
| 1 1 3 1 | 25 24 1 4 | 196 189 | (-) 42684 | -0.031937 |
| 1 1 3 1 | 26 24 1 4 | 197 189 | (-) 42685 | 0.017693 |
| 1 1 3 1 | 29 24 1 4 | 200 189 | (-) 42688 | 0.016389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.199424
Printed all double excitations greater than 0.015170
*******************************************************************************
--------------------------
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.***
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 0.4671205474 12.7109966868
2 0.8453288953 23.0025693540
3 0.9144468284 24.8833639878
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -120.919248413807409
@@ 4 2 -120.541040065865317
@@ 4 3 -120.471922132752226
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4660 %
Double Excitation Contribution : 3.5340 %
||T1||/||T2|| : 5.2246
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 | | 0.979099 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.070075 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.064110 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | 0.055158 |
| 4 1 1 1 | 1 44 5 3 | 65 154 | 72867 | -0.063547 |
| 4 1 1 1 | 6 44 5 3 | 70 154 | 72872 | -0.039994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.196434
Printed all double excitations greater than 0.037598
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8019 %
Double Excitation Contribution : 5.1981 %
||T1||/||T2|| : 4.2706
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 | | -0.963811 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 16 6 1 3 | 16 116 | 67422 | -0.050583 |
| 4 1 1 1 | 4 6 5 3 | 68 116 | 67474 | -0.053788 |
| 4 1 1 1 | 8 6 5 3 | 72 116 | 67478 | 0.055849 |
| 4 1 1 1 | 13 7 1 3 | 13 117 | 67561 | 0.051707 |
| 2 1 3 1 | 13 6 1 3 | 124 116 | 67530 | 0.051707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.194733
Printed all double excitations greater than 0.045599
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.8834 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8284 %
Double Excitation Contribution : 98.1716 %
||T1||/||T2|| : 0.1365
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 | | -0.069778 |
| 3 2 | 1 1 | 81 | | -0.069792 |
| 4 1 | 1 5 | 65 | | -0.063655 |
| 4 1 | 2 5 | 66 | | 0.063032 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.990348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9993
Printed all single excitations greater than 0.027044
Printed all double excitations greater than 0.198163
*******************************************************************************
--------------------------
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.***
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 0.4540074765 12.3541718771
2 0.8457364885 23.0136605301
3 0.9128372408 24.8395648801
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -120.932361484677784
@@ 4 2 -120.540632472632026
@@ 4 3 -120.473531720390440
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5536 %
Double Excitation Contribution (+/-): 0.0644 % / 0.3820 %
||T1||/||T2|| : 14.9331
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 | | 0.991516 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.022451 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.024849 |
| 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | 0.018881 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.013810 |
| 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | 0.015900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.199553
Printed all double excitations greater than 0.013363
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0901 %
Double Excitation Contribution (+/-): 0.5892 % / 1.3206 %
||T1||/||T2|| : 7.1665
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 | | -0.979978 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 8 6 5 3 | 72 116 | (-) 67478 | -0.028380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.198081
Printed all double excitations greater than 0.027640
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.8396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.6757 %
Double Excitation Contribution (+/-): 0.0203 % / 96.3040 %
||T1||/||T2|| : 0.1953
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 | | -0.132586 |
| 3 2 | 1 1 | 81 | | 0.132602 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.981117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9989
Printed all single excitations greater than 0.038344
Printed all double excitations greater than 0.196290
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 : -121.3863689611741421
Iter. 1: Coupled cluster CCSD energy : -121.3915072858686841
Iter. 2: Coupled cluster CCSD energy : -121.3959210197769210
Iter. 3: Coupled cluster CCSD energy : -121.3957156959909298
Iter. 4: Coupled cluster CCSD energy : -121.3955840191959510
Iter. 5: Coupled cluster CCSD energy : -121.3955892338736362
Iter. 6: Coupled cluster CCSD energy : -121.3955902132370710
Iter. 7: Coupled cluster CCSD energy : -121.3955896737085993
Iter. 8: Coupled cluster CCSD energy : -121.3955895557129310
Iter. 9: Coupled cluster CCSD energy : -121.3955895708567425
Iter. 10: Coupled cluster CCSD energy : -121.3955895638733722
CCSD energy converged to within 0.10D-07 is -121.395589563873
Final 2-norm of the CC vector function: 3.51488020D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -120.9627686455
Total RSTAR energy: -121.3863689612
Total CCSD energy: -121.3955895639
+--------------------------------------------+
! 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 0.2524200300 6.8686984174
2 0.3292173734 8.9584604367
3 0.4778354232 13.0025632894
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -121.143169533916648
@@ 1 2 -121.066372190455354
@@ 1 3 -120.917754140688004
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3432 %
Double Excitation Contribution : 3.6568 %
||T1||/||T2|| : 5.1329
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 | | 0.968042 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.077493 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.075738 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.073873 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.054661 |
| 1 1 1 1 | 6 1 5 5 | 226 221 | 25646 | -0.043057 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | -0.050657 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.196309
Printed all double excitations greater than 0.038245
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0355 %
Double Excitation Contribution : 3.9645 %
||T1||/||T2|| : 4.9218
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 | | 0.969514 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.077600 |
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.108093 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | -0.055750 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | -0.072402 |
| 1 1 1 1 | 8 2 5 5 | 228 222 | 26100 | -0.042075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.195995
Printed all double excitations greater than 0.039822
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6734 %
Double Excitation Contribution : 4.3266 %
||T1||/||T2|| : 4.7024
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 5 | 223 | | 0.964788 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.047089 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | 0.106479 |
| 1 1 1 1 | 3 3 5 5 | 223 223 | 24976 | -0.043997 |
| 1 1 1 1 | 5 3 5 5 | 225 223 | 25423 | -0.044940 |
| 1 1 1 1 | 6 3 5 5 | 226 223 | 25648 | -0.068493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.195626
Printed all double excitations greater than 0.041601
--------------------------
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 0.2357450344 6.4149487077
2 0.2972165334 8.0876732844
3 0.4455373551 12.1236881506
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -121.159844529436313
@@ 1 2 -121.098373030455221
@@ 1 3 -120.950052208733922
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2830 %
Double Excitation Contribution (+/-): 0.0812 % / 0.6359 %
||T1||/||T2|| : 11.7670
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 | | 0.960981 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.036413 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | -0.029216 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | -0.019020 |
| 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | -0.021458 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | -0.026359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.199282
Printed all double excitations greater than 0.016936
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0877 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3384 %
Double Excitation Contribution (+/-): 0.0514 % / 0.6102 %
||T1||/||T2|| : 12.2533
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 | | 0.965695 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.039045 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.025345 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | -0.020580 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | -0.029893 |
| 1 1 1 1 | 8 2 5 5 | 228 222 | (-) 26100 | -0.019252 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.199337
Printed all double excitations greater than 0.016268
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2121 %
Double Excitation Contribution (+/-): 0.0680 % / 0.7199 %
||T1||/||T2|| : 11.2211
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 5 | 223 | | 0.968132 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.043247 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.033928 |
| 1 1 1 1 | 5 3 5 5 | 225 223 | (-) 25423 | -0.019717 |
| 1 1 1 1 | 6 3 5 5 | 226 223 | (-) 25648 | -0.022758 |
| 1 1 1 1 | 8 3 5 5 | 228 223 | (-) 26101 | -0.019829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.199210
Printed all double excitations greater than 0.017753
*******************************************************************************
--------------------------
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 0.2611153769 7.1053108450
2 0.4524075857 12.3106366342
3 0.5286427164 14.3851000668
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -121.134474186933730
@@ 2 2 -120.943181978165370
@@ 2 3 -120.866946847436125
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0136 %
Double Excitation Contribution : 4.9864 %
||T1||/||T2|| : 4.3652
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 | | 0.965491 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.097081 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.103749 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.076799 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.056007 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.062518 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | -0.056000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.194950
Printed all double excitations greater than 0.044660
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1659 %
Double Excitation Contribution : 3.8341 %
||T1||/||T2|| : 5.0081
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 | | 0.971510 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.081415 |
| 2 1 1 1 | 27 23 3 4 | 89 188 | 42351 | -0.062582 |
| 2 1 1 1 | 29 23 3 4 | 91 188 | 42353 | -0.041010 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.039467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.196128
Printed all double excitations greater than 0.039162
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5213 %
Double Excitation Contribution : 5.4787 %
||T1||/||T2|| : 4.1536
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 5 | 127 | | 0.955303 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.062265 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.094942 |
| 1 1 2 1 | 40 24 1 4 | 195 189 | 42683 | -0.074281 |
| 1 1 2 1 | 42 24 1 4 | 197 189 | 42685 | -0.077612 |
| 1 1 2 1 | 44 24 1 4 | 199 189 | 42687 | -0.052672 |
| 1 1 2 1 | 47 24 1 4 | 202 189 | 42690 | -0.057326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.194444
Printed all double excitations greater than 0.046813
*******************************************************************************
--------------------------
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 0.2286803926 6.2227100255
2 0.3861327272 10.5072059963
3 0.5152650403 14.0210749818
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -121.166909171231964
@@ 2 2 -121.009456836658146
@@ 2 3 -120.880324523565989
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3377 %
Double Excitation Contribution (+/-): 0.0553 % / 0.6070 %
||T1||/||T2|| : 12.2468
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 | | 0.926876 |
| 2 1 | 2 5 | 126 | | 0.292455 |
| 2 1 | 3 5 | 127 | | -0.208981 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.027870 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.035666 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.022487 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.021047 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | (-) 42014 | 0.021649 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | 0.021415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.199337
Printed all double excitations greater than 0.016277
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2161 %
Double Excitation Contribution (+/-): 0.0662 % / 0.7177 %
||T1||/||T2|| : 11.2501
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 | | -0.321948 |
| 2 1 | 2 5 | 126 | | 0.900515 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.036811 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.030771 |
| 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.024797 |
| 2 1 1 1 | 26 23 3 4 | 88 188 | (-) 42350 | 0.019012 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.019386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.199215
Printed all double excitations greater than 0.017708
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0211 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9747 %
Double Excitation Contribution (+/-): 0.0695 % / 0.9558 %
||T1||/||T2|| : 9.8253
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 | | 0.236561 |
| 2 1 | 3 5 | 127 | | 0.946042 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 40 24 1 4 | 195 189 | (-) 42683 | 0.030019 |
| 1 1 2 1 | 41 24 1 4 | 196 189 | (-) 42684 | -0.045560 |
| 1 1 2 1 | 42 24 1 4 | 197 189 | (-) 42685 | 0.023613 |
| 1 1 2 1 | 45 24 1 4 | 200 189 | (-) 42688 | 0.024150 |
| 1 1 2 1 | 47 24 1 4 | 202 189 | (-) 42690 | 0.021868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.198972
Printed all double excitations greater than 0.020251
*******************************************************************************
--------------------------
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 0.2611153769 7.1053108450
2 0.4524075857 12.3106366342
3 0.5286427164 14.3851000667
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -121.134474186933815
@@ 3 2 -120.943181978165128
@@ 3 3 -120.866946847437220
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0136 %
Double Excitation Contribution : 4.9864 %
||T1||/||T2|| : 4.3652
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 | | 0.965491 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.097081 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.103749 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.076799 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.056007 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.062518 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | -0.056000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.194950
Printed all double excitations greater than 0.044660
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1659 %
Double Excitation Contribution : 3.8341 %
||T1||/||T2|| : 5.0081
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 | | 0.971510 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.081415 |
| 3 1 1 1 | 27 23 3 4 | 89 188 | 42351 | -0.062582 |
| 3 1 1 1 | 29 23 3 4 | 91 188 | 42353 | -0.041010 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.039467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.196128
Printed all double excitations greater than 0.039162
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5213 %
Double Excitation Contribution : 5.4787 %
||T1||/||T2|| : 4.1536
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 5 | 127 | | 0.955303 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.062265 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.094942 |
| 1 1 3 1 | 24 24 1 4 | 195 189 | 42683 | -0.074281 |
| 1 1 3 1 | 26 24 1 4 | 197 189 | 42685 | -0.077612 |
| 1 1 3 1 | 28 24 1 4 | 199 189 | 42687 | -0.052672 |
| 1 1 3 1 | 31 24 1 4 | 202 189 | 42690 | -0.057326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.194444
Printed all double excitations greater than 0.046813
*******************************************************************************
--------------------------
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 0.2286803926 6.2227100254
2 0.3861327272 10.5072059963
3 0.5152650403 14.0210749817
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -121.166909171232007
@@ 3 2 -121.009456836658231
@@ 3 3 -120.880324523566657
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3377 %
Double Excitation Contribution (+/-): 0.0553 % / 0.6070 %
||T1||/||T2|| : 12.2468
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 | | 0.926876 |
| 3 1 | 2 5 | 126 | | 0.292455 |
| 3 1 | 3 5 | 127 | | -0.208981 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.027870 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.035666 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.022487 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.021047 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | (-) 42014 | 0.021649 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | 0.021415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.199337
Printed all double excitations greater than 0.016277
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2161 %
Double Excitation Contribution (+/-): 0.0662 % / 0.7177 %
||T1||/||T2|| : 11.2501
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 | | -0.321948 |
| 3 1 | 2 5 | 126 | | 0.900515 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.036811 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.030771 |
| 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.024797 |
| 3 1 1 1 | 26 23 3 4 | 88 188 | (-) 42350 | 0.019012 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.019386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.199215
Printed all double excitations greater than 0.017708
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0211 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9747 %
Double Excitation Contribution (+/-): 0.0695 % / 0.9558 %
||T1||/||T2|| : 9.8253
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 | | 0.236561 |
| 3 1 | 3 5 | 127 | | 0.946042 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 24 24 1 4 | 195 189 | (-) 42683 | 0.030019 |
| 1 1 3 1 | 25 24 1 4 | 196 189 | (-) 42684 | -0.045560 |
| 1 1 3 1 | 26 24 1 4 | 197 189 | (-) 42685 | 0.023613 |
| 1 1 3 1 | 29 24 1 4 | 200 189 | (-) 42688 | 0.024150 |
| 1 1 3 1 | 31 24 1 4 | 202 189 | (-) 42690 | 0.021868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.198972
Printed all double excitations greater than 0.020251
*******************************************************************************
--------------------------
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 0.4602584519 12.5242695714
2 0.6875765050 18.7099084507
3 0.8418264201 22.9072621548
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -120.935331111940300
@@ 4 2 -120.708013058895006
@@ 4 3 -120.553763143798150
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4107 %
Double Excitation Contribution : 7.5893 %
||T1||/||T2|| : 3.4895
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 | | 0.957877 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.107215 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.082334 |
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | -0.057161 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.082334 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | 0.063733 |
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | -0.057161 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.079850 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | 0.076708 |
| 4 1 1 1 | 1 44 5 3 | 65 154 | 72867 | -0.073260 |
| 4 1 1 1 | 6 44 5 3 | 70 154 | 72872 | -0.055801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.192261
Printed all double excitations greater than 0.055097
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.3551 %
Double Excitation Contribution : 96.6449 %
||T1||/||T2|| : 0.1863
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 | | -0.049750 |
| 3 2 | 1 1 | 81 | | -0.049750 |
| 4 1 | 1 5 | 65 | | -0.154843 |
| 4 1 | 3 5 | 67 | | -0.058006 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.723283 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.359275 |
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | -0.215817 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.359275 |
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | -0.215817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.036634
Printed all double excitations greater than 0.196616
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9073 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.2864 %
Double Excitation Contribution : 86.7136 %
||T1||/||T2|| : 0.3914
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 | | 0.302653 |
| 4 1 | 1 5 | 65 | | 0.101735 |
| 4 1 | 3 5 | 67 | | 0.145113 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.411575 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.349589 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.349718 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.494081 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | 0.248640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9181
Printed all single excitations greater than 0.072901
Printed all double excitations greater than 0.186240
*******************************************************************************
--------------------------
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 0.4517317768 12.2922469383
2 0.6650694439 18.0974601648
3 0.7953169442 21.6416749383
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -120.943857787076780
@@ 4 2 -120.730520119952303
@@ 4 3 -120.600272619637764
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1414 %
Double Excitation Contribution (+/-): 0.0626 % / 0.7960 %
||T1||/||T2|| : 10.7454
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 | | 0.989578 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.035022 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.038594 |
| 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | 0.028845 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.022573 |
| 4 1 1 1 | 4 44 5 3 | 68 154 | (-) 72870 | 0.021708 |
| 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | 0.024936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.199140
Printed all double excitations greater than 0.018533
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.0975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0878 %
Double Excitation Contribution (+/-): 0.1613 % / 97.7509 %
||T1||/||T2|| : 0.1460
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | -0.094193 |
| 2 3 | 2 1 | 113 | | -0.030157 |
| 3 2 | 1 1 | 81 | | 0.094193 |
| 3 2 | 2 1 | 82 | | 0.030157 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.715364 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.381798 |
| 3 2 1 1 | 3 1 5 5 | 127 125 | (-) 28151 | -0.225039 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.381798 |
| 3 2 1 1 | 1 3 5 5 | 125 127 | (-) 28601 | -0.225039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.028899
Printed all double excitations greater than 0.197901
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.6417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.4691 %
Double Excitation Contribution (+/-): 0.1631 % / 93.3679 %
||T1||/||T2|| : 0.2630
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 | | 0.140232 |
| 3 2 | 1 1 | 81 | | 0.140232 |
| 4 1 | 1 5 | 65 | | 0.105188 |
| 4 1 | 2 5 | 66 | | -0.065939 |
| 4 1 | 3 5 | 67 | | -0.081556 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.606209 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.606209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8924
Printed all single excitations greater than 0.050869
Printed all double excitations greater than 0.193423
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 : -121.3955895638733722
Iter. 1: Coupled cluster CC3 energy : -121.4041180248459710
Iter. 2: Coupled cluster CC3 energy : -121.4041767969687697
Iter. 3: Coupled cluster CC3 energy : -121.4043499660285903
Iter. 4: Coupled cluster CC3 energy : -121.4043752452660243
Iter. 5: Coupled cluster CC3 energy : -121.4043681377607413
Iter. 6: Coupled cluster CC3 energy : -121.4043679212173004
Iter. 7: Coupled cluster CC3 energy : -121.4043683700862886
Iter. 8: Coupled cluster CC3 energy : -121.4043682882623756
Iter. 9: Coupled cluster CC3 energy : -121.4043682889873139
CC3 energy converged to within 0.10D-07 is -121.404368288987
Final 2-norm of the CC vector function: 4.58200060D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -120.9627686455
Total RSTAR energy: -121.3955895639
Total CC3 energy: -121.4043682890
+--------------------------------------------+
! 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= 0.477835
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2514594244 6.8425590106
2 0.3279433465 8.9237924020
3 0.4765315906 12.9670841993
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -121.152908864586095
@@ 1 2 -121.076424942438706
@@ 1 3 -120.927836698412634
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6479 %
Double Excitation Contribution : 4.3521 %
||T1||/||T2|| : 4.6880
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 | | 0.964383 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.087228 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.081726 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.079759 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.061029 |
| 1 1 1 1 | 6 1 5 5 | 226 221 | 25646 | -0.044107 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | -0.052584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.195599
Printed all double excitations greater than 0.041724
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5545 %
Double Excitation Contribution : 4.4455 %
||T1||/||T2|| : 4.6362
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 | | 0.967405 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.083423 |
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.114623 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | -0.058318 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | -0.075950 |
| 1 1 1 1 | 8 2 5 5 | 228 222 | 26100 | -0.042587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.195504
Printed all double excitations greater than 0.042169
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9028 %
Double Excitation Contribution : 5.0972 %
||T1||/||T2|| : 4.3149
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 5 | 223 | | 0.960640 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.048151 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | 0.113981 |
| 1 1 1 1 | 3 3 5 5 | 223 223 | 24976 | -0.046168 |
| 1 1 1 1 | 5 3 5 5 | 225 223 | 25423 | -0.046131 |
| 1 1 1 1 | 6 3 5 5 | 226 223 | 25648 | -0.071007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.194836
Printed all double excitations greater than 0.045154
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= 0.476532
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.251459 6.842555
2 0.327943 8.923790
3 0.476532 12.967088
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -120.927836559362930
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6479 %
Double Excitation Contribution : 4.3521 %
||T1||/||T2|| : 4.6880
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 | | 0.964383 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.087228 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.081726 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.079759 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.061029 |
| 1 1 1 1 | 6 1 5 5 | 226 221 | 25646 | -0.044107 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | -0.052584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.195599
Printed all double excitations greater than 0.041724
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5545 %
Double Excitation Contribution : 4.4455 %
||T1||/||T2|| : 4.6362
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 | | 0.967405 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.083423 |
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.114623 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | -0.058318 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | -0.075950 |
| 1 1 1 1 | 8 2 5 5 | 228 222 | 26100 | -0.042586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.195504
Printed all double excitations greater than 0.042169
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9028 %
Double Excitation Contribution : 5.0972 %
||T1||/||T2|| : 4.3149
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 5 | 223 | | 0.960640 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.048151 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | 0.113981 |
| 1 1 1 1 | 3 3 5 5 | 223 223 | 24976 | -0.046168 |
| 1 1 1 1 | 5 3 5 5 | 225 223 | 25423 | -0.046131 |
| 1 1 1 1 | 6 3 5 5 | 226 223 | 25648 | -0.071007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.194836
Printed all double excitations greater than 0.045154
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= 0.327943
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.251498 6.843596
2 0.327971 8.924542
Converged root to diff. -0.000028 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -121.076397412998020
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6826 %
Double Excitation Contribution : 4.3174 %
||T1||/||T2|| : 4.7076
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 | | 0.964570 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.086689 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.081408 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.079466 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.060747 |
| 1 1 1 1 | 6 1 5 5 | 226 221 | 25646 | -0.044081 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | -0.052519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.195635
Printed all double excitations greater than 0.041557
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5749 %
Double Excitation Contribution : 4.4251 %
||T1||/||T2|| : 4.6474
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 | | 0.967505 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.083153 |
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.114314 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | -0.058235 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | -0.075857 |
| 1 1 1 1 | 8 2 5 5 | 228 222 | 26100 | -0.042573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.195525
Printed all double excitations greater than 0.042072
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.251498
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.251517 6.844129
Converged root to diff. -0.000020 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -121.152851161689895
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6997 %
Double Excitation Contribution : 4.3003 %
||T1||/||T2|| : 4.7174
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 | | 0.964663 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.086426 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.081253 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.079314 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.060597 |
| 1 1 1 1 | 6 1 5 5 | 226 221 | 25646 | -0.044065 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | -0.052476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.195652
Printed all double excitations greater than 0.041474
--------------------------
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= 0.445537
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2356523898 6.4124277196
2 0.2976423596 8.0992606041
3 0.4453097787 12.1174954806
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -121.168715899159139
@@ 1 2 -121.106725929392567
@@ 1 3 -120.959058510289267
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1531 %
Double Excitation Contribution (+/-): 0.0997 % / 0.7472 %
||T1||/||T2|| : 10.8202
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 | | 0.960931 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.040190 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | -0.031831 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | -0.019920 |
| 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | -0.022567 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | -0.027447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.199151
Printed all double excitations greater than 0.018406
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2383 %
Double Excitation Contribution (+/-): 0.0639 % / 0.6978 %
||T1||/||T2|| : 11.4143
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 | | 0.966833 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.042753 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.026817 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | -0.022358 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | -0.030864 |
| 1 1 1 1 | 8 2 5 5 | 228 222 | (-) 26100 | -0.019805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.199237
Printed all double excitations greater than 0.017455
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0657 %
Double Excitation Contribution (+/-): 0.0832 % / 0.8511 %
||T1||/||T2|| : 10.2970
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 5 | 223 | | 0.967975 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.048173 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.036124 |
| 1 1 1 1 | 5 3 5 5 | 225 223 | (-) 25423 | -0.021458 |
| 1 1 1 1 | 6 3 5 5 | 226 223 | (-) 25648 | -0.023534 |
| 1 1 1 1 | 8 3 5 5 | 228 223 | (-) 26101 | -0.020265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.199063
Printed all double excitations greater than 0.019332
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= 0.445310
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.235652 6.412424
2 0.297642 8.099257
3 0.445310 12.117493
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -120.959058602746509
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1531 %
Double Excitation Contribution (+/-): 0.0997 % / 0.7472 %
||T1||/||T2|| : 10.8202
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 | | 0.960931 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.040190 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | -0.031831 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | -0.019920 |
| 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | -0.022567 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | -0.027447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.199151
Printed all double excitations greater than 0.018406
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2383 %
Double Excitation Contribution (+/-): 0.0639 % / 0.6978 %
||T1||/||T2|| : 11.4143
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 | | 0.966833 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.042753 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.026817 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | -0.022358 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | -0.030864 |
| 1 1 1 1 | 8 2 5 5 | 228 222 | (-) 26100 | -0.019805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.199237
Printed all double excitations greater than 0.017455
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0657 %
Double Excitation Contribution (+/-): 0.0832 % / 0.8511 %
||T1||/||T2|| : 10.2970
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 5 | 223 | | 0.967975 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.048173 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.036124 |
| 1 1 1 1 | 5 3 5 5 | 225 223 | (-) 25423 | -0.021458 |
| 1 1 1 1 | 6 3 5 5 | 226 223 | (-) 25648 | -0.023534 |
| 1 1 1 1 | 8 3 5 5 | 228 223 | (-) 26101 | -0.020265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.199063
Printed all double excitations greater than 0.019332
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= 0.297642
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.235659 6.412619
2 0.297622 8.098708
Converged root to diff. 0.000020 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -121.106746224866910
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1589 %
Double Excitation Contribution (+/-): 0.0989 % / 0.7422 %
||T1||/||T2|| : 10.8578
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 | | 0.960970 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.039995 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | -0.031698 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | -0.019884 |
| 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | -0.022526 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | -0.027408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.199157
Printed all double excitations greater than 0.018342
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2423 %
Double Excitation Contribution (+/-): 0.0633 % / 0.6944 %
||T1||/||T2|| : 11.4446
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 | | 0.966816 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.042586 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.026763 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | -0.022301 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | -0.030830 |
| 1 1 1 1 | 8 2 5 5 | 228 222 | (-) 26100 | -0.019793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.199241
Printed all double excitations greater than 0.017409
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.235659
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.235663 6.412709
Converged root to diff. -0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -121.168705563931923
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1609 %
Double Excitation Contribution (+/-): 0.0986 % / 0.7405 %
||T1||/||T2|| : 10.8711
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 | | 0.960989 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.039933 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | -0.031653 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | -0.019870 |
| 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | -0.022512 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | -0.027397 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.199159
Printed all double excitations greater than 0.018320
*******************************************************************************
--------------------------
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= 0.528643
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2601696325 7.0795758296
2 0.4513102272 12.2807759911
3 0.5272770362 14.3479380159
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -121.144198656491042
@@ 2 2 -120.953058061755016
@@ 2 3 -120.877091252832855
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2403 %
Double Excitation Contribution : 5.7597 %
||T1||/||T2|| : 4.0450
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 | | 0.961293 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.108135 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.110990 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.081720 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.060418 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.064547 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | -0.057580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.194155
Printed all double excitations greater than 0.047999
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5758 %
Double Excitation Contribution : 4.4242 %
||T1||/||T2|| : 4.6479
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 | | 0.968453 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.087797 |
| 2 1 1 1 | 27 23 3 4 | 89 188 | 42351 | -0.065037 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.051543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.195526
Printed all double excitations greater than 0.042067
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3394 %
Double Excitation Contribution : 6.6606 %
||T1||/||T2|| : 3.7435
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 5 | 127 | | 0.948818 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.070422 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.112878 |
| 1 1 2 1 | 40 24 1 4 | 195 189 | 42683 | -0.084138 |
| 1 1 2 1 | 42 24 1 4 | 197 189 | 42685 | -0.083757 |
| 1 1 2 1 | 44 24 1 4 | 199 189 | 42687 | -0.056658 |
| 1 1 2 1 | 47 24 1 4 | 202 189 | 42690 | -0.059029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.193225
Printed all double excitations greater than 0.051616
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= 0.527277
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.260170 7.079578
2 0.451311 12.280785
3 0.527278 14.347955
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -120.877090638693915
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2403 %
Double Excitation Contribution : 5.7597 %
||T1||/||T2|| : 4.0450
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 | | 0.961293 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.108135 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.110990 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.081720 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.060418 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.064547 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | -0.057580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.194155
Printed all double excitations greater than 0.047999
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5758 %
Double Excitation Contribution : 4.4242 %
||T1||/||T2|| : 4.6479
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 | | 0.968453 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.087797 |
| 2 1 1 1 | 27 23 3 4 | 89 188 | 42351 | -0.065037 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.051543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.195526
Printed all double excitations greater than 0.042067
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3394 %
Double Excitation Contribution : 6.6606 %
||T1||/||T2|| : 3.7435
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 5 | 127 | | 0.948818 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.070422 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.112877 |
| 1 1 2 1 | 40 24 1 4 | 195 189 | 42683 | -0.084138 |
| 1 1 2 1 | 42 24 1 4 | 197 189 | 42685 | -0.083757 |
| 1 1 2 1 | 44 24 1 4 | 199 189 | 42687 | -0.056658 |
| 1 1 2 1 | 47 24 1 4 | 202 189 | 42690 | -0.059029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.193225
Printed all double excitations greater than 0.051616
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= 0.451311
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.260183 7.079942
2 0.451335 12.281457
Converged root to diff. -0.000025 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -120.953033018897727
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2600 %
Double Excitation Contribution : 5.7400 %
||T1||/||T2|| : 4.0524
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 | | 0.961401 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.107826 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.110796 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.081586 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.060321 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.064517 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | -0.057551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.194175
Printed all double excitations greater than 0.047916
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5897 %
Double Excitation Contribution : 4.4103 %
||T1||/||T2|| : 4.6556
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 | | 0.968526 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.087665 |
| 2 1 1 1 | 27 23 3 4 | 89 188 | 42351 | -0.065011 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.051214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.195540
Printed all double excitations greater than 0.042001
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.260183
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.260219 7.080906
Converged root to diff. -0.000035 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -121.144149778389703
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0809 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3051 %
Double Excitation Contribution : 5.6949 %
||T1||/||T2|| : 4.0694
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 | | 0.961652 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.107117 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.110370 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.081286 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.060089 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.064455 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | -0.057479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.194222
Printed all double excitations greater than 0.047728
*******************************************************************************
--------------------------
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= 0.515265
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2289625272 6.2303872974
2 0.3861237232 10.5069609852
3 0.5146451908 14.0042080182
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -121.175405761785100
@@ 2 2 -121.018244565765343
@@ 2 3 -120.889723098205067
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2331 %
Double Excitation Contribution (+/-): 0.0676 % / 0.6994 %
||T1||/||T2|| : 11.3750
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 | | 0.926838 |
| 2 1 | 2 5 | 126 | | 0.290511 |
| 2 1 | 3 5 | 127 | | -0.209478 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.030942 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.038293 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.024072 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.022554 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | (-) 42014 | 0.022430 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | 0.022106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9959
Printed all single excitations greater than 0.199232
Printed all double excitations greater than 0.017515
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0746 %
Double Excitation Contribution (+/-): 0.0804 % / 0.8450 %
||T1||/||T2|| : 10.3470
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 | | -0.319507 |
| 2 1 | 2 5 | 126 | | 0.900515 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.041480 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.032781 |
| 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.026605 |
| 2 1 1 1 | 26 23 3 4 | 88 188 | (-) 42350 | 0.020765 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.021626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.199072
Printed all double excitations greater than 0.019240
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0042 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7770 %
Double Excitation Contribution (+/-): 0.0847 % / 1.1383 %
||T1||/||T2|| : 8.9869
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 | | 0.235833 |
| 2 1 | 3 5 | 127 | | 0.945169 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.023890 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.023339 |
| 1 1 2 1 | 40 24 1 4 | 195 189 | (-) 42683 | 0.032093 |
| 1 1 2 1 | 41 24 1 4 | 196 189 | (-) 42684 | -0.049585 |
| 1 1 2 1 | 42 24 1 4 | 197 189 | (-) 42685 | 0.024960 |
| 1 1 2 1 | 45 24 1 4 | 200 189 | (-) 42688 | 0.025156 |
| 1 1 2 1 | 47 24 1 4 | 202 189 | (-) 42690 | 0.022559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.198773
Printed all double excitations greater than 0.022118
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= 0.514645
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.228962 6.230380
2 0.386124 10.506955
3 0.514645 14.004203
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -120.889723291056285
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2331 %
Double Excitation Contribution (+/-): 0.0676 % / 0.6994 %
||T1||/||T2|| : 11.3750
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 | | 0.926838 |
| 2 1 | 2 5 | 126 | | 0.290510 |
| 2 1 | 3 5 | 127 | | -0.209477 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.030942 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.038293 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.024072 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.022554 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | (-) 42014 | 0.022431 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | 0.022106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9959
Printed all single excitations greater than 0.199232
Printed all double excitations greater than 0.017515
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0746 %
Double Excitation Contribution (+/-): 0.0804 % / 0.8450 %
||T1||/||T2|| : 10.3470
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 | | -0.319505 |
| 2 1 | 2 5 | 126 | | 0.900516 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.041480 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.032781 |
| 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.026605 |
| 2 1 1 1 | 26 23 3 4 | 88 188 | (-) 42350 | 0.020765 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.021626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.199072
Printed all double excitations greater than 0.019240
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0042 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7770 %
Double Excitation Contribution (+/-): 0.0847 % / 1.1383 %
||T1||/||T2|| : 8.9869
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 | | 0.235832 |
| 2 1 | 3 5 | 127 | | 0.945169 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.023890 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.023339 |
| 1 1 2 1 | 40 24 1 4 | 195 189 | (-) 42683 | 0.032093 |
| 1 1 2 1 | 41 24 1 4 | 196 189 | (-) 42684 | -0.049585 |
| 1 1 2 1 | 42 24 1 4 | 197 189 | (-) 42685 | 0.024960 |
| 1 1 2 1 | 45 24 1 4 | 200 189 | (-) 42688 | 0.025156 |
| 1 1 2 1 | 47 24 1 4 | 202 189 | (-) 42690 | 0.022559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.198773
Printed all double excitations greater than 0.022118
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= 0.386124
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.228956 6.230221
2 0.386139 10.507376
Converged root to diff. -0.000015 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -121.018229310396407
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2368 %
Double Excitation Contribution (+/-): 0.0670 % / 0.6962 %
||T1||/||T2|| : 11.4029
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 | | 0.926882 |
| 2 1 | 2 5 | 126 | | 0.290488 |
| 2 1 | 3 5 | 127 | | -0.209410 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.030825 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.038197 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.024015 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.022514 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | (-) 42014 | 0.022418 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | 0.022096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9959
Printed all single excitations greater than 0.199235
Printed all double excitations greater than 0.017472
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0800 %
Double Excitation Contribution (+/-): 0.0798 % / 0.8402 %
||T1||/||T2|| : 10.3776
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 | | -0.319444 |
| 2 1 | 2 5 | 126 | | 0.900586 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.041326 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.032715 |
| 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.026541 |
| 2 1 1 1 | 26 23 3 4 | 88 188 | (-) 42350 | 0.020716 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.021500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.199078
Printed all double excitations greater than 0.019183
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.228956
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.228954 6.230159
Converged root to diff. 0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -121.175414167906780
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2412 %
Double Excitation Contribution (+/-): 0.0665 % / 0.6923 %
||T1||/||T2|| : 11.4365
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 | | 0.926949 |
| 2 1 | 2 5 | 126 | | 0.290430 |
| 2 1 | 3 5 | 127 | | -0.209312 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.030681 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.038082 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.023944 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.022459 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | (-) 42014 | 0.022398 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | 0.022079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9959
Printed all single excitations greater than 0.199240
Printed all double excitations greater than 0.017421
*******************************************************************************
--------------------------
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= 0.528643
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2601696325 7.0795758296
2 0.4513102272 12.2807759911
3 0.5272770362 14.3479380159
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -121.144198656491071
@@ 3 2 -120.953058061754916
@@ 3 3 -120.877091252833935
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2403 %
Double Excitation Contribution : 5.7597 %
||T1||/||T2|| : 4.0450
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 | | 0.961293 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.108135 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.110990 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.081720 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.060418 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.064547 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | -0.057580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.194155
Printed all double excitations greater than 0.047999
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5758 %
Double Excitation Contribution : 4.4242 %
||T1||/||T2|| : 4.6479
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 | | 0.968453 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.087797 |
| 3 1 1 1 | 27 23 3 4 | 89 188 | 42351 | -0.065037 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.051543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.195526
Printed all double excitations greater than 0.042067
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3394 %
Double Excitation Contribution : 6.6606 %
||T1||/||T2|| : 3.7435
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 5 | 127 | | 0.948818 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.070422 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.112878 |
| 1 1 3 1 | 24 24 1 4 | 195 189 | 42683 | -0.084138 |
| 1 1 3 1 | 26 24 1 4 | 197 189 | 42685 | -0.083757 |
| 1 1 3 1 | 28 24 1 4 | 199 189 | 42687 | -0.056658 |
| 1 1 3 1 | 31 24 1 4 | 202 189 | 42690 | -0.059029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.193225
Printed all double excitations greater than 0.051616
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= 0.527277
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.260170 7.079578
2 0.451311 12.280785
3 0.527278 14.347955
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -120.877090638695023
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2403 %
Double Excitation Contribution : 5.7597 %
||T1||/||T2|| : 4.0450
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 | | 0.961293 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.108135 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.110990 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.081720 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.060418 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.064547 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | -0.057580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.194155
Printed all double excitations greater than 0.047999
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5758 %
Double Excitation Contribution : 4.4242 %
||T1||/||T2|| : 4.6479
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 | | 0.968453 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.087797 |
| 3 1 1 1 | 27 23 3 4 | 89 188 | 42351 | -0.065037 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.051543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.195526
Printed all double excitations greater than 0.042067
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3394 %
Double Excitation Contribution : 6.6606 %
||T1||/||T2|| : 3.7435
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 5 | 127 | | 0.948818 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.070422 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.112877 |
| 1 1 3 1 | 24 24 1 4 | 195 189 | 42683 | -0.084138 |
| 1 1 3 1 | 26 24 1 4 | 197 189 | 42685 | -0.083757 |
| 1 1 3 1 | 28 24 1 4 | 199 189 | 42687 | -0.056658 |
| 1 1 3 1 | 31 24 1 4 | 202 189 | 42690 | -0.059029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.193225
Printed all double excitations greater than 0.051616
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= 0.451311
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.260183 7.079942
2 0.451335 12.281457
Converged root to diff. -0.000025 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -120.953033018897642
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2600 %
Double Excitation Contribution : 5.7400 %
||T1||/||T2|| : 4.0524
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 | | 0.961401 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.107826 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.110796 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.081586 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.060321 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.064517 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | -0.057551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.194175
Printed all double excitations greater than 0.047916
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5897 %
Double Excitation Contribution : 4.4103 %
||T1||/||T2|| : 4.6556
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 | | 0.968526 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.087665 |
| 3 1 1 1 | 27 23 3 4 | 89 188 | 42351 | -0.065011 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.051214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.195540
Printed all double excitations greater than 0.042001
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.260183
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.260219 7.080906
Converged root to diff. -0.000035 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -121.144149778389746
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0809 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3051 %
Double Excitation Contribution : 5.6949 %
||T1||/||T2|| : 4.0694
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 | | 0.961652 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.107117 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.110370 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.081286 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.060089 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.064455 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | -0.057479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.194222
Printed all double excitations greater than 0.047728
*******************************************************************************
--------------------------
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= 0.515265
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2289625272 6.2303872974
2 0.3861237232 10.5069609852
3 0.5146451908 14.0042080182
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -121.175405761785115
@@ 3 2 -121.018244565765315
@@ 3 3 -120.889723098206005
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2331 %
Double Excitation Contribution (+/-): 0.0676 % / 0.6994 %
||T1||/||T2|| : 11.3750
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 | | 0.926838 |
| 3 1 | 2 5 | 126 | | 0.290511 |
| 3 1 | 3 5 | 127 | | -0.209478 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.030942 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.038293 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.024072 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.022554 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | (-) 42014 | 0.022430 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | 0.022106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9959
Printed all single excitations greater than 0.199232
Printed all double excitations greater than 0.017515
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0746 %
Double Excitation Contribution (+/-): 0.0804 % / 0.8450 %
||T1||/||T2|| : 10.3470
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 | | -0.319507 |
| 3 1 | 2 5 | 126 | | 0.900515 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.041480 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.032781 |
| 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.026605 |
| 3 1 1 1 | 26 23 3 4 | 88 188 | (-) 42350 | 0.020765 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.021626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.199072
Printed all double excitations greater than 0.019240
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0042 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7770 %
Double Excitation Contribution (+/-): 0.0847 % / 1.1383 %
||T1||/||T2|| : 8.9869
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 | | 0.235833 |
| 3 1 | 3 5 | 127 | | 0.945169 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.023890 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.023339 |
| 1 1 3 1 | 24 24 1 4 | 195 189 | (-) 42683 | 0.032093 |
| 1 1 3 1 | 25 24 1 4 | 196 189 | (-) 42684 | -0.049585 |
| 1 1 3 1 | 26 24 1 4 | 197 189 | (-) 42685 | 0.024960 |
| 1 1 3 1 | 29 24 1 4 | 200 189 | (-) 42688 | 0.025156 |
| 1 1 3 1 | 31 24 1 4 | 202 189 | (-) 42690 | 0.022559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.198773
Printed all double excitations greater than 0.022118
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= 0.514645
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.228962 6.230380
2 0.386124 10.506955
3 0.514645 14.004203
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -120.889723291057209
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2331 %
Double Excitation Contribution (+/-): 0.0676 % / 0.6994 %
||T1||/||T2|| : 11.3750
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 | | 0.926838 |
| 3 1 | 2 5 | 126 | | 0.290510 |
| 3 1 | 3 5 | 127 | | -0.209477 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.030942 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.038293 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.024072 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.022554 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | (-) 42014 | 0.022431 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | 0.022106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9959
Printed all single excitations greater than 0.199232
Printed all double excitations greater than 0.017515
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0746 %
Double Excitation Contribution (+/-): 0.0804 % / 0.8450 %
||T1||/||T2|| : 10.3470
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 | | -0.319505 |
| 3 1 | 2 5 | 126 | | 0.900516 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.041480 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.032781 |
| 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.026605 |
| 3 1 1 1 | 26 23 3 4 | 88 188 | (-) 42350 | 0.020765 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.021626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.199072
Printed all double excitations greater than 0.019240
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0042 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7770 %
Double Excitation Contribution (+/-): 0.0847 % / 1.1383 %
||T1||/||T2|| : 8.9869
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 | | 0.235832 |
| 3 1 | 3 5 | 127 | | 0.945169 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.023890 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.023339 |
| 1 1 3 1 | 24 24 1 4 | 195 189 | (-) 42683 | 0.032093 |
| 1 1 3 1 | 25 24 1 4 | 196 189 | (-) 42684 | -0.049585 |
| 1 1 3 1 | 26 24 1 4 | 197 189 | (-) 42685 | 0.024960 |
| 1 1 3 1 | 29 24 1 4 | 200 189 | (-) 42688 | 0.025156 |
| 1 1 3 1 | 31 24 1 4 | 202 189 | (-) 42690 | 0.022559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.198773
Printed all double excitations greater than 0.022118
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= 0.386124
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.228956 6.230221
2 0.386139 10.507376
Converged root to diff. -0.000015 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -121.018229310396393
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2368 %
Double Excitation Contribution (+/-): 0.0670 % / 0.6962 %
||T1||/||T2|| : 11.4029
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 | | 0.926882 |
| 3 1 | 2 5 | 126 | | 0.290488 |
| 3 1 | 3 5 | 127 | | -0.209410 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.030825 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.038197 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.024015 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.022514 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | (-) 42014 | 0.022418 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | 0.022096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9959
Printed all single excitations greater than 0.199235
Printed all double excitations greater than 0.017472
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0800 %
Double Excitation Contribution (+/-): 0.0798 % / 0.8402 %
||T1||/||T2|| : 10.3776
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 | | -0.319444 |
| 3 1 | 2 5 | 126 | | 0.900586 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.041326 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.032715 |
| 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.026541 |
| 3 1 1 1 | 26 23 3 4 | 88 188 | (-) 42350 | 0.020716 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.021500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.199078
Printed all double excitations greater than 0.019183
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.228956
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.228954 6.230159
Converged root to diff. 0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -121.175414167906808
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2412 %
Double Excitation Contribution (+/-): 0.0665 % / 0.6923 %
||T1||/||T2|| : 11.4365
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 | | 0.926949 |
| 3 1 | 2 5 | 126 | | 0.290430 |
| 3 1 | 3 5 | 127 | | -0.209312 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.030681 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.038082 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.023944 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.022459 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | (-) 42014 | 0.022398 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | 0.022079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9959
Printed all single excitations greater than 0.199240
Printed all double excitations greater than 0.017421
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 99072
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.841826
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4576957116 12.4545338588
2 0.6384028864 17.3718262232
3 0.7404397317 20.1483900232
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -120.946672577417672
@@ 4 2 -120.765965402563879
@@ 4 3 -120.663928557304104
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9478 %
Double Excitation Contribution : 10.0522 %
||T1||/||T2|| : 2.9913
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 | | 0.944864 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.140614 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.099578 |
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | -0.071370 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.099578 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | 0.069701 |
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | -0.071370 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.085484 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | 0.079323 |
| 4 1 1 1 | 1 44 5 3 | 65 154 | 72867 | -0.074903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.189682
Printed all double excitations greater than 0.063410
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.2390 %
Double Excitation Contribution : 95.7610 %
||T1||/||T2|| : 0.2104
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 | | -0.190103 |
| 4 1 | 3 5 | 67 | | -0.044547 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.741263 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.325633 |
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | -0.224941 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.325635 |
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | -0.224942 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9491
Printed all single excitations greater than 0.041178
Printed all double excitations greater than 0.195715
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.1484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6009 %
Double Excitation Contribution : 99.3991 %
||T1||/||T2|| : 0.0778
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 | | -0.052803 |
| 3 2 | 1 1 | 81 | | 0.052803 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.629066 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.629065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8928
Printed all single excitations greater than 0.015504
Printed all double excitations greater than 0.199398
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= 0.740440
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.457771 12.456596
2 0.639997 17.415211
3 0.741859 20.187003
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= 0.741859
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.457771 12.456572
2 0.639976 17.414631
3 0.741840 20.186484
Converged root to diff. 0.000019 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -120.662528637188217
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4566 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0396 %
Double Excitation Contribution : 9.9604 %
||T1||/||T2|| : 3.0066
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 | | 0.945351 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.139194 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.099021 |
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | -0.070898 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.099021 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | 0.069583 |
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | -0.070898 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.085319 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | 0.079268 |
| 4 1 1 1 | 1 44 5 3 | 65 154 | 72867 | -0.074861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.189778
Printed all double excitations greater than 0.063120
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.2077 %
Double Excitation Contribution : 95.7923 %
||T1||/||T2|| : 0.2096
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 | | -0.188998 |
| 4 1 | 3 5 | 67 | | -0.045115 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.739635 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.327561 |
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | -0.225104 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.327561 |
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | -0.225104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9491
Printed all single excitations greater than 0.041025
Printed all double excitations greater than 0.195747
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.1865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6092 %
Double Excitation Contribution : 99.3908 %
||T1||/||T2|| : 0.0783
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 | | -0.053182 |
| 3 2 | 1 1 | 81 | | 0.053183 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.628854 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.628854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8925
Printed all single excitations greater than 0.015610
Printed all double excitations greater than 0.199390
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= 0.639976
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.457843 12.458530
2 0.641448 17.454680
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= 0.641448
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.457842 12.458507
2 0.641427 17.454125
Converged root to diff. 0.000020 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -120.762940976797978
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1242 %
Double Excitation Contribution : 9.8758 %
||T1||/||T2|| : 3.0209
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 | | 0.945800 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.137916 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.098500 |
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | -0.070459 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.098500 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | 0.069479 |
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | -0.070459 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.085143 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | 0.079206 |
| 4 1 1 1 | 1 44 5 3 | 65 154 | 72867 | -0.074820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.189867
Printed all double excitations greater than 0.062852
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.1788 %
Double Excitation Contribution : 95.8212 %
||T1||/||T2|| : 0.2088
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 | | -0.041015 |
| 3 2 | 1 1 | 81 | | -0.041015 |
| 4 1 | 1 5 | 65 | | -0.187978 |
| 4 1 | 3 5 | 67 | | -0.045631 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.738210 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.329255 |
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | -0.225223 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.329255 |
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | -0.225223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.040884
Printed all double excitations greater than 0.195777
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.457842
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.457962 12.461775
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.457962
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.457962 12.461774
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -120.946406525384376
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2610 %
Double Excitation Contribution : 9.7390 %
||T1||/||T2|| : 3.0443
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 | | 0.946524 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.135887 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.097650 |
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | -0.069741 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.097650 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | 0.069333 |
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | -0.069741 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.084810 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | 0.079083 |
| 4 1 1 1 | 1 44 5 3 | 65 154 | 72867 | -0.074750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.190012
Printed all double excitations greater than 0.062415
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 198002
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.795317
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4516902433 12.2911167553
2 0.6152854767 16.7427695049
3 0.7474734967 20.3397885052
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -120.952678045653258
@@ 4 2 -120.789082812303249
@@ 4 3 -120.656894792298630
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9812 %
Double Excitation Contribution (+/-): 0.0771 % / 0.9417 %
||T1||/||T2|| : 9.8565
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 | | 0.988767 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.039368 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.041644 |
| 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | 0.030980 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.024392 |
| 4 1 1 1 | 4 44 5 3 | 68 154 | (-) 72870 | 0.022478 |
| 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | 0.025783 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.198979
Printed all double excitations greater than 0.020188
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4096 %
Double Excitation Contribution (+/-): 0.1784 % / 98.4119 %
||T1||/||T2|| : 0.1196
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 | | -0.077591 |
| 3 2 | 1 1 | 81 | | 0.077591 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.738481 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.356071 |
| 3 2 1 1 | 3 1 5 5 | 127 125 | (-) 28151 | -0.238061 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.356071 |
| 3 2 1 1 | 1 3 5 5 | 125 127 | (-) 28601 | -0.238061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.023746
Printed all double excitations greater than 0.198585
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.8090 %
Double Excitation Contribution (+/-): 0.1846 % / 95.0064 %
||T1||/||T2|| : 0.2248
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 | | 0.110160 |
| 3 2 | 1 1 | 81 | | 0.110160 |
| 4 1 | 1 5 | 65 | | 0.118643 |
| 4 1 | 2 5 | 66 | | -0.051856 |
| 4 1 | 3 5 | 67 | | -0.072453 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.609512 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.609512 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8884
Printed all single excitations greater than 0.043859
Printed all double excitations greater than 0.195132
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= 0.747473
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.451687 12.291025
2 0.616032 16.763090
3 0.748124 20.357501
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= 0.748124
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.451687 12.291034
2 0.616022 16.762824
3 0.748116 20.357274
Converged root to diff. 0.000008 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -120.656252199822646
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9833 %
Double Excitation Contribution (+/-): 0.0769 % / 0.9398 %
||T1||/||T2|| : 9.8671
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 | | 0.988780 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.039314 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.041606 |
| 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | 0.030953 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.024376 |
| 4 1 1 1 | 4 44 5 3 | 68 154 | (-) 72870 | 0.022475 |
| 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | 0.025778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.198981
Printed all double excitations greater than 0.020166
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4191 %
Double Excitation Contribution (+/-): 0.1785 % / 98.4024 %
||T1||/||T2|| : 0.1200
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 | | -0.077837 |
| 3 2 | 1 1 | 81 | | 0.077837 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.737575 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.356798 |
| 3 2 1 1 | 3 1 5 5 | 127 125 | (-) 28151 | -0.238059 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.356798 |
| 3 2 1 1 | 1 3 5 5 | 125 127 | (-) 28601 | -0.238059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.023825
Printed all double excitations greater than 0.198576
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.8248 %
Double Excitation Contribution (+/-): 0.1843 % / 94.9909 %
||T1||/||T2|| : 0.2252
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 | | 0.110523 |
| 3 2 | 1 1 | 81 | | 0.110523 |
| 4 1 | 1 5 | 65 | | 0.118472 |
| 4 1 | 2 5 | 66 | | -0.052008 |
| 4 1 | 3 5 | 67 | | -0.072557 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.609381 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.609381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8883
Printed all single excitations greater than 0.043931
Printed all double excitations greater than 0.195116
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= 0.616022
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.451682 12.290889
2 0.617940 16.815000
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= 0.617940
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.451683 12.290915
2 0.617914 16.814295
Converged root to diff. 0.000026 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -120.786454290609953
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9899 %
Double Excitation Contribution (+/-): 0.0763 % / 0.9338 %
||T1||/||T2|| : 9.8994
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 | | 0.988816 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.039109 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.041468 |
| 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | 0.030856 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.024308 |
| 4 1 1 1 | 4 44 5 3 | 68 154 | (-) 72870 | 0.022457 |
| 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | 0.025751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.198987
Printed all double excitations greater than 0.020101
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4435 %
Double Excitation Contribution (+/-): 0.1787 % / 98.3778 %
||T1||/||T2|| : 0.1210
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 | | -0.078466 |
| 3 2 | 1 1 | 81 | | 0.078466 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.735321 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.358598 |
| 3 2 1 1 | 3 1 5 5 | 127 125 | (-) 28151 | -0.238012 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.358598 |
| 3 2 1 1 | 1 3 5 5 | 125 127 | (-) 28601 | -0.238012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.024029
Printed all double excitations greater than 0.198551
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.451683
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.451682 12.290902
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -120.952685945513437
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9972 %
Double Excitation Contribution (+/-): 0.0756 % / 0.9271 %
||T1||/||T2|| : 9.9360
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 | | 0.988856 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.038887 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.041322 |
| 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | 0.030751 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.024232 |
| 4 1 1 1 | 4 44 5 3 | 68 154 | (-) 72870 | 0.022436 |
| 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | 0.025721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.198995
Printed all double excitations greater than 0.020028
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -120.9627686455
Total MP2 energy: -121.3846977547
Total CC2 energy: -121.3863689612
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2530388 | 6.88553 | 55535.588 | 97.57 |
| ^1A1 | 2 | 0.3320539 | 9.03565 | 72877.412 | 97.72 |
| ^1A1 | 3 | 0.4806740 | 13.07981 | 105495.757 | 97.47 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2352602 | 6.40176 | 51633.640 | 99.49 |
| ^3A1 | 2 | 0.2971778 | 8.08662 | 65222.991 | 99.58 |
| ^3A1 | 3 | 0.4461535 | 12.14045 | 97919.378 | 99.52 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2633137 | 7.16513 | 57790.683 | 96.76 |
| ^1B1 | 2 | 0.4543210 | 12.36270 | 99711.927 | 97.64 |
| ^1B1 | 3 | 0.5317606 | 14.46994 | 116707.952 | 96.81 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2289268 | 6.22941 | 50243.615 | 99.60 |
| ^3B1 | 2 | 0.3868423 | 10.52652 | 84902.076 | 99.53 |
| ^3B1 | 3 | 0.5176766 | 14.08670 | 113616.880 | 99.42 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2633137 | 7.16513 | 57790.683 | 96.76 |
| ^1B2 | 2 | 0.4543210 | 12.36270 | 99711.927 | 97.64 |
| ^1B2 | 3 | 0.5317606 | 14.46994 | 116707.952 | 96.81 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2289268 | 6.22941 | 50243.615 | 99.60 |
| ^3B2 | 2 | 0.3868423 | 10.52652 | 84902.076 | 99.53 |
| ^3B2 | 3 | 0.5176766 | 14.08670 | 113616.880 | 99.42 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4671205 | 12.71100 | 102521.109 | 96.47 |
| ^1A2 | 2 | 0.8453289 | 23.00257 | 185528.246 | 94.80 |
| ^1A2 | 3 | 0.9144468 | 24.88336 | 200697.879 | 1.83 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4540075 | 12.35417 | 99643.123 | 99.55 |
| ^3A2 | 2 | 0.8457365 | 23.01366 | 185617.702 | 98.09 |
| ^3A2 | 3 | 0.9128372 | 24.83956 | 200344.615 | 3.68 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -121.1333301998
2 ^1A1 -121.0543150385
3 ^1A1 -120.9056949183
1 ^3A1 -121.1511087826
2 ^3A1 -121.0891911445
3 ^3A1 -120.9402154428
1 ^1B1 -121.1230552305
2 ^1B1 -120.9320479903
3 ^1B1 -120.8546084021
1 ^3B1 -121.1574422031
2 ^3B1 -120.9995266339
3 ^3B1 -120.8686923595
1 ^1B2 -121.1230552305
2 ^1B2 -120.9320479903
3 ^1B2 -120.8546084021
1 ^3B2 -121.1574422031
2 ^3B2 -120.9995266339
3 ^3B2 -120.8686923595
1 ^1A2 -120.9192484138
2 ^1A2 -120.5410400659
3 ^1A2 -120.4719221328
1 ^3A2 -120.9323614847
2 ^3A2 -120.5406324726
3 ^3A2 -120.4735317204
Total SCF energy: -120.9627686455
Total RSTAR energy: -121.3863689612
Total CCSD energy: -121.3955895639
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2524200 | 6.86870 | 55399.793 | 96.34 |
| ^1A1 | 2 | 0.3292174 | 8.95846 | 72254.861 | 96.04 |
| ^1A1 | 3 | 0.4778354 | 13.00256 | 104872.752 | 95.67 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2357450 | 6.41495 | 51740.054 | 99.28 |
| ^3A1 | 2 | 0.2972165 | 8.08767 | 65231.489 | 99.34 |
| ^3A1 | 3 | 0.4455374 | 12.12369 | 97784.146 | 99.21 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2611154 | 7.10531 | 57308.201 | 95.01 |
| ^1B1 | 2 | 0.4524076 | 12.31064 | 99291.987 | 96.17 |
| ^1B1 | 3 | 0.5286427 | 14.38510 | 116023.664 | 94.52 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2286804 | 6.22271 | 50189.544 | 99.34 |
| ^3B1 | 2 | 0.3861327 | 10.50721 | 84746.337 | 99.22 |
| ^3B1 | 3 | 0.5152650 | 14.02107 | 113087.604 | 98.97 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2611154 | 7.10531 | 57308.201 | 95.01 |
| ^1B2 | 2 | 0.4524076 | 12.31064 | 99291.987 | 96.17 |
| ^1B2 | 3 | 0.5286427 | 14.38510 | 116023.664 | 94.52 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2286804 | 6.22271 | 50189.544 | 99.34 |
| ^3B2 | 2 | 0.3861327 | 10.50721 | 84746.337 | 99.22 |
| ^3B2 | 3 | 0.5152650 | 14.02107 | 113087.604 | 98.97 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4602585 | 12.52427 | 101015.053 | 92.41 |
| ^1A2 | 2 | 0.6875765 | 18.70991 | 150905.599 | 3.36 |
| ^1A2 | 3 | 0.8418264 | 22.90726 | 184759.542 | 13.29 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4517318 | 12.29225 | 99143.664 | 99.14 |
| ^3A2 | 2 | 0.6650694 | 18.09746 | 145965.870 | 2.09 |
| ^3A2 | 3 | 0.7953169 | 21.64167 | 174551.892 | 6.47 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -121.1431695339
2 ^1A1 -121.0663721905
3 ^1A1 -120.9177541407
1 ^3A1 -121.1598445294
2 ^3A1 -121.0983730305
3 ^3A1 -120.9500522087
1 ^1B1 -121.1344741869
2 ^1B1 -120.9431819782
3 ^1B1 -120.8669468474
1 ^3B1 -121.1669091712
2 ^3B1 -121.0094568367
3 ^3B1 -120.8803245236
1 ^1B2 -121.1344741869
2 ^1B2 -120.9431819782
3 ^1B2 -120.8669468474
1 ^3B2 -121.1669091712
2 ^3B2 -121.0094568367
3 ^3B2 -120.8803245236
1 ^1A2 -120.9353311119
2 ^1A2 -120.7080130589
3 ^1A2 -120.5537631438
1 ^3A2 -120.9438577871
2 ^3A2 -120.7305201200
3 ^3A2 -120.6002726196
Total SCF energy: -120.9627686455
Total RSTAR energy: -121.3955895639
Total CC3 energy: -121.4043682890
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2515171 | 6.84413 | 55201.628 | 95.70 |
| ^1A1 | 2 | 0.3279709 | 8.92454 | 71981.286 | 95.57 |
| ^1A1 | 3 | 0.4765317 | 12.96709 | 104586.625 | 94.90 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2356627 | 6.41271 | 51721.989 | 99.16 |
| ^3A1 | 2 | 0.2976221 | 8.09871 | 65320.492 | 99.24 |
| ^3A1 | 3 | 0.4453097 | 12.11749 | 97734.178 | 99.07 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2602185 | 7.08091 | 57111.361 | 94.31 |
| ^1B1 | 2 | 0.4513353 | 12.28146 | 99056.641 | 95.59 |
| ^1B1 | 3 | 0.5272777 | 14.34795 | 115724.067 | 93.34 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2289541 | 6.23016 | 50249.621 | 99.24 |
| ^3B1 | 2 | 0.3861390 | 10.50738 | 84747.709 | 99.08 |
| ^3B1 | 3 | 0.5146450 | 14.00420 | 112951.520 | 98.78 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2602185 | 7.08091 | 57111.361 | 94.31 |
| ^1B2 | 2 | 0.4513353 | 12.28146 | 99056.641 | 95.59 |
| ^1B2 | 3 | 0.5272777 | 14.34795 | 115724.067 | 93.34 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2289541 | 6.23016 | 50249.621 | 99.24 |
| ^3B2 | 2 | 0.3861390 | 10.50738 | 84747.709 | 99.08 |
| ^3B2 | 3 | 0.5146450 | 14.00420 | 112951.520 | 98.78 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4579618 | 12.46177 | 100510.988 | 90.26 |
| ^1A2 | 2 | 0.6414273 | 17.45413 | 140777.022 | 4.18 |
| ^1A2 | 3 | 0.7418397 | 20.18648 | 162814.983 | 0.61 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4516823 | 12.29090 | 99132.815 | 99.00 |
| ^3A2 | 2 | 0.6179140 | 16.81430 | 135616.446 | 1.44 |
| ^3A2 | 3 | 0.7481161 | 20.35727 | 164192.501 | 4.82 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -121.1528511617
2 ^1A1 -121.0763974130
3 ^1A1 -120.9278365594
1 ^3A1 -121.1687055639
2 ^3A1 -121.1067462249
3 ^3A1 -120.9590586027
1 ^1B1 -121.1441497784
2 ^1B1 -120.9530330189
3 ^1B1 -120.8770906387
1 ^3B1 -121.1754141679
2 ^3B1 -121.0182293104
3 ^3B1 -120.8897232911
1 ^1B2 -121.1441497784
2 ^1B2 -120.9530330189
3 ^1B2 -120.8770906387
1 ^3B2 -121.1754141679
2 ^3B2 -121.0182293104
3 ^3B2 -120.8897232911
1 ^1A2 -120.9464065254
2 ^1A2 -120.7629409768
3 ^1A2 -120.6625286372
1 ^3A2 -120.9526859455
2 ^3A2 -120.7864542906
3 ^3A2 -120.6562521998
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 60602.135 15295.395
Date and time (Linux) : Wed Jan 22 13:54:23 2020
Host name : nazare040.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 16 hours 50 minutes 9 seconds
Total wall time used in DALTON: 4 hours 14 minutes 58 seconds
Date and time (Linux) : Wed Jan 22 13:54:23 2020
Host name : nazare040.cluster
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