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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 13:24:35 2020
Host name : nazare073.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/BF/QZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=5.0 Atoms=1
B 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 2.600
*******************************************************************
*********** 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 0.95389468 Isotope 1
5 : 0.00000000 0.00000000 -1.64610532 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 -1.6461053207
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.9538946793
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 : 1.375861 0.000000
Max interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr)
between atoms 2 and 1, "F " and "B ".
Min YX interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F B 1.375861
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 13.194506 0.000000 1.000000 0.000000
IC 13.194506 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 38302.23 MHz ( 1.277625 cm-1)
@ Nuclear repulsion energy : 17.307692307692 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 0.35452551 0.90111391 3.00579245
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 4.16 seconds
Total CPU time used in HERMIT: 4.40 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
-26.384203 -7.700657 -1.704983 -0.801002 -0.404147
-0.190108
Huckel EWMO eigenvalues for symmetry : 2
-0.761039 -0.278861
Huckel EWMO eigenvalues for symmetry : 3
-0.761039 -0.278861
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 13:24:36 2020
Host name : nazare073.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 140 | 60 32 32 16
@ Number of basis functions 140 | 60 32 32 16
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 1.17 seconds
WALL time used in FORMSUP is 0.60 seconds
@ 1 -124.004307001 1.78D+00 -1.24D+02 5 1 1 0
Virial theorem: -V/T = 1.994662
@ MULPOP B 0.46; F -0.46;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -124.139448763 4.24D-01 -1.35D-01 5 1 1 0
Virial theorem: -V/T = 2.005391
@ MULPOP B 0.26; F -0.26;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -124.150471403 1.97D-01 -1.10D-02 5 1 1 0
Virial theorem: -V/T = 1.999736
@ MULPOP B 0.29; F -0.29;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -124.152601216 6.19D-02 -2.13D-03 5 1 1 0
Virial theorem: -V/T = 2.002555
@ MULPOP B 0.27; F -0.27;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -124.152962369 1.69D-02 -3.61D-04 5 1 1 0
Virial theorem: -V/T = 2.001968
@ MULPOP B 0.27; F -0.27;
-----------------------------------------------------------------------------
@ 6 -124.153009631 3.47D-03 -4.73D-05 5 1 1 0
Virial theorem: -V/T = 2.001992
@ MULPOP B 0.27; F -0.27;
-----------------------------------------------------------------------------
@ 7 -124.153011211 4.07D-04 -1.58D-06 5 1 1 0
Virial theorem: -V/T = 2.002005
@ MULPOP B 0.27; F -0.27;
-----------------------------------------------------------------------------
@ 8 -124.153011243 6.12D-05 -3.20D-08 5 1 1 0
Virial theorem: -V/T = 2.002004
@ MULPOP B 0.27; F -0.27;
-----------------------------------------------------------------------------
@ 9 -124.153011243 6.37D-06 -6.05D-10 5 1 1 0
Virial theorem: -V/T = 2.002004
@ MULPOP B 0.27; F -0.27;
-----------------------------------------------------------------------------
@ 10 -124.153011243 1.33D-06 -7.25D-12 5 1 1 0
Virial theorem: -V/T = 2.002004
@ MULPOP B 0.27; F -0.27;
-----------------------------------------------------------------------------
@ 11 -124.153011243 3.15D-07 -1.42D-13 5 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -124.153011243310 3.15D-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 -26.34817466 -7.73571588 -1.64253145 -0.80609045 -0.41980750
0.11883533 0.14590087 0.35890961 0.36948000 0.45235763
0.49825844 0.63220393 0.78444132 1.06777532 1.09729193
1.15091773 1.17712026 1.29359657 1.50680917 1.85436043
1.86796369 2.19402833 2.31634764 2.40206555 2.63240735
2 B1 -0.70405105 0.06563581 0.21567650 0.44067233 0.65245150
0.73035000 1.13447329 1.20769674 1.42495791 1.52561912
2.15555827 2.43796425 2.55132280 3.34776681 3.84292121
3.92141756 4.04946332 4.22231337 4.62272947 5.01205470
5.31131937
3 B2 -0.70405105 0.06563581 0.21567650 0.44067233 0.65245150
0.73035000 1.13447329 1.20769674 1.42495791 1.52561912
2.15555827 2.43796425 2.55132280 3.34776681 3.84292121
3.92141756 4.04946332 4.22231337 4.62272947 5.01205470
5.31131937
4 A2 0.36948000 1.06777532 1.17712026 1.85436043 2.40206555
3.37807439 3.50533835 3.91939576 5.00574846 5.19316616
5.54766660 11.92205906 12.09525250 14.95801392 15.49993440
31.43284862
E(LUMO) : 0.06563581 au (symmetry 3)
- E(HOMO) : -0.41980750 au (symmetry 1)
------------------------------------------
gap : 0.48544331 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 2.420 0.922
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -124.153011243310
@ Nuclear repulsion: 17.307692307692
@ Electronic energy: -141.460703551002
@ Final gradient norm: 0.000000315344
Date and time (Linux) : Wed Jan 22 13:24:37 2020
Host name : nazare073.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 0.0001 0.9999 -0.0100 0.0062 -0.0015 -0.1232 -0.0931
2 B :s 0.0004 -0.0006 0.1689 -0.4644 -0.8030 -0.7421 -0.7026
3 B :s -0.0001 -0.0078 0.0077 -0.0712 0.0685 -3.8766 -2.8613
4 B :s -0.0001 0.0114 -0.0665 0.1983 -0.1299 3.7993 3.8313
5 B :s -0.0001 0.0002 -0.0371 0.1439 -0.1713 7.4437 4.1724
6 B :pz 0.0002 0.0315 0.1674 -0.3197 0.5316 0.2565 -0.0459
7 B :pz -0.0003 -0.0183 -0.0038 -0.0219 -0.0130 0.2512 -0.6605
8 B :pz 0.0003 -0.0189 -0.0806 0.1984 -0.0494 -1.7243 3.1797
9 B :pz -0.0001 -0.0079 -0.0388 0.0887 -0.0849 0.7186 -1.6026
10 B :dxx -0.0000 0.0005 -0.0028 0.0053 -0.0050 0.1589 0.1232
11 B :dyy -0.0000 0.0005 -0.0028 0.0053 -0.0050 0.1589 0.1232
12 B :dzz -0.0000 0.0005 0.0066 -0.0043 0.0017 0.1751 0.1169
13 B :dxx 0.0000 -0.0027 -0.0025 -0.0089 0.0149 -1.2689 -0.9946
14 B :dyy 0.0000 -0.0027 -0.0025 -0.0089 0.0149 -1.2689 -0.9946
15 B :dzz -0.0002 -0.0041 0.0084 -0.0493 0.0408 -1.4308 -0.9292
16 B :dxx -0.0000 -0.0005 -0.0027 -0.0072 0.0138 -1.3789 -0.8964
17 B :dyy -0.0000 -0.0005 -0.0027 -0.0072 0.0138 -1.3789 -0.8964
18 B :dzz 0.0000 -0.0008 0.0009 -0.0007 0.0264 -1.5733 -0.8473
19 B :fxxz 0.0000 0.0008 -0.0008 0.0008 -0.0006 0.0048 -0.0158
20 B :fyyz 0.0000 0.0008 -0.0008 0.0008 -0.0006 0.0048 -0.0158
21 B :fzzz -0.0000 0.0005 0.0025 -0.0030 0.0005 0.0009 -0.0175
22 B :fxxz -0.0001 0.0006 0.0011 -0.0084 -0.0022 0.1384 -0.3078
23 B :fyyz -0.0001 0.0006 0.0011 -0.0084 -0.0022 0.1384 -0.3078
24 B :fzzz -0.0001 0.0002 0.0040 -0.0125 -0.0010 0.0979 -0.3033
25 B :g500 -0.0000 0.0001 -0.0001 0.0005 -0.0009 0.0512 0.0417
26 B :g500 -0.0000 0.0002 -0.0002 0.0010 -0.0018 0.1024 0.0835
27 B :g500 0.0000 0.0003 -0.0004 0.0028 -0.0023 0.1133 0.0785
28 B :g500 -0.0000 0.0001 -0.0001 0.0005 -0.0009 0.0512 0.0417
29 B :g500 0.0000 0.0003 -0.0004 0.0028 -0.0023 0.1133 0.0785
30 B :g500 0.0000 0.0001 0.0006 0.0014 -0.0011 0.0581 0.0365
31 F :s 1.0017 -0.0000 -0.0086 0.0001 0.0002 -0.0012 0.0065
32 F :s 0.0069 0.0014 0.9216 0.2091 0.0811 -0.1294 0.1409
33 F :s 0.0000 -0.0008 0.0062 0.0149 -0.0025 -0.0219 -0.0515
34 F :s -0.0023 0.0017 -0.0082 0.0069 0.0089 -0.1083 0.0667
35 F :s -0.0031 0.0039 -0.0296 0.0404 0.0268 0.7884 0.1296
36 F :pz -0.0049 -0.0017 -0.0779 0.8415 -0.2545 -0.0416 -0.0828
37 F :pz 0.0027 0.0017 -0.0032 0.0088 -0.0021 -0.0327 0.0771
38 F :pz 0.0018 -0.0067 0.0040 -0.0627 0.0075 0.1774 -0.3141
39 F :pz 0.0011 -0.0007 0.0105 -0.0186 -0.0184 -0.4618 0.1962
46 F :dxx 0.0002 -0.0004 0.0038 0.0107 -0.0025 -0.0395 -0.0296
47 F :dyy 0.0002 -0.0004 0.0038 0.0107 -0.0025 -0.0395 -0.0296
48 F :dzz 0.0004 0.0011 0.0087 -0.0012 0.0004 -0.0030 -0.0215
52 F :fxxz -0.0000 0.0007 -0.0005 0.0053 -0.0007 -0.0219 0.0308
53 F :fyyz -0.0000 0.0007 -0.0005 0.0053 -0.0007 -0.0219 0.0308
54 F :fzzz -0.0001 0.0004 -0.0017 0.0078 -0.0018 -0.0249 0.0296
Orbital 8 9 10 11 12 13 14
1 B :s -0.1307 -0.0000 0.0388 -0.3085 0.0366 0.0085 -0.0000
2 B :s -0.5751 -0.0000 -0.0683 -0.7357 0.1090 0.3050 -0.0000
3 B :s -4.3279 -0.0000 1.5924 -10.6071 1.2849 -0.0661 -0.0000
4 B :s 8.0943 0.0000 -7.9215 16.2476 -0.5886 -2.2335 0.0000
5 B :s 3.9209 -0.0000 1.9962 9.6681 -2.1561 1.8305 0.0000
6 B :pz -0.2420 -0.0000 -0.4612 -0.0442 0.8906 1.2127 0.0000
7 B :pz 0.8432 -0.0000 1.0370 -0.0949 2.5017 1.2324 -0.0000
8 B :pz -2.2701 -0.0000 -8.8302 -0.1787 -9.3340 -7.0087 -0.0000
9 B :pz 1.0361 0.0000 1.2773 -0.4424 0.2638 0.9955 -0.0000
10 B :dxx 0.1625 -0.1313 -0.0840 0.4575 0.0035 -0.0779 -0.3402
11 B :dyy 0.1625 0.1313 -0.0840 0.4575 0.0035 -0.0779 0.3402
12 B :dzz 0.1955 0.0000 0.0179 0.4102 -0.2174 0.1993 0.0000
13 B :dxx -1.4001 0.7531 0.6455 -3.6117 0.0541 0.5264 2.3662
14 B :dyy -1.4001 -0.7531 0.6455 -3.6117 0.0541 0.5264 -2.3662
15 B :dzz -1.3049 -0.0000 -0.1614 -3.4717 1.6370 -1.4126 -0.0000
16 B :dxx -1.3917 -0.6629 0.1051 -2.7612 0.6640 -0.5146 -0.5675
17 B :dyy -1.3917 0.6629 0.1051 -2.7612 0.6640 -0.5146 0.5675
18 B :dzz -0.2077 0.0000 -1.5891 -3.5074 -0.2922 0.0277 -0.0000
19 B :fxxz 0.0243 0.0009 0.0066 -0.0066 0.0476 0.0258 -0.0123
20 B :fyyz 0.0243 -0.0009 0.0066 -0.0066 0.0476 0.0258 0.0123
21 B :fzzz 0.0344 0.0000 -0.0001 -0.0129 0.0679 0.0090 0.0000
22 B :fxxz 0.3003 -0.0104 0.5865 -0.0198 1.0511 0.6157 0.1278
23 B :fyyz 0.3003 0.0104 0.5865 -0.0198 1.0511 0.6157 -0.1278
24 B :fzzz 0.4803 -0.0000 0.3069 -0.0947 1.1584 0.4919 -0.0000
25 B :g500 0.0523 -0.0630 -0.0290 0.1513 0.0107 -0.0401 -0.1797
26 B :g500 0.1046 0.0000 -0.0579 0.3027 0.0215 -0.0802 0.0000
27 B :g500 0.1095 -0.0631 -0.0069 0.2856 -0.0943 0.0637 -0.1786
28 B :g500 0.0523 0.0630 -0.0290 0.1513 0.0107 -0.0401 0.1797
29 B :g500 0.1095 0.0631 -0.0069 0.2856 -0.0943 0.0637 0.1786
30 B :g500 0.0720 0.0000 -0.0026 0.1275 -0.0919 0.0924 0.0000
31 F :s -0.0166 -0.0000 0.0288 0.0195 0.0216 -0.0299 -0.0000
32 F :s -0.0061 0.0000 0.4368 0.0748 0.0421 -0.1284 0.0000
33 F :s 0.2055 -0.0000 -0.3778 -0.2440 -0.2461 0.2769 0.0000
34 F :s 0.1847 -0.0000 -0.7903 -0.2537 -0.3935 -0.1329 -0.0000
35 F :s -3.4183 0.0000 8.9020 2.9277 1.3573 0.7084 0.0000
36 F :pz -0.2669 0.0000 -0.1930 0.1386 -0.0137 0.5292 0.0000
37 F :pz -0.1793 -0.0000 0.0017 0.1049 0.0038 -0.3430 -0.0000
38 F :pz 0.7019 0.0000 0.0734 -0.4172 -0.2880 1.6777 0.0000
39 F :pz 0.8321 -0.0000 -3.0686 -0.1098 1.6903 -2.2166 -0.0000
40 F :dxx 0.0061 -0.0007 -0.0083 -0.0078 -0.0097 0.0100 0.0021
41 F :dyy 0.0061 0.0007 -0.0083 -0.0078 -0.0097 0.0100 -0.0021
42 F :dzz 0.0069 0.0000 -0.0104 -0.0055 -0.0037 0.0104 0.0000
43 F :dxx 0.0148 -0.0018 -0.0284 -0.0185 -0.0201 0.0163 0.0050
44 F :dyy 0.0148 0.0018 -0.0284 -0.0185 -0.0201 0.0163 -0.0050
45 F :dzz 0.0149 -0.0000 -0.0309 -0.0201 -0.0112 0.0229 -0.0000
46 F :dxx 0.1940 -0.0060 -0.4627 -0.2380 -0.2148 0.1258 0.0470
47 F :dyy 0.1940 0.0060 -0.4627 -0.2380 -0.2148 0.1258 -0.0470
48 F :dzz 0.0798 -0.0000 -0.2437 -0.1517 -0.3258 0.2810 0.0000
52 F :fxxz -0.0608 0.0011 -0.0302 0.0366 0.0446 -0.1776 0.0020
53 F :fyyz -0.0608 -0.0011 -0.0302 0.0366 0.0446 -0.1776 -0.0020
54 F :fzzz -0.0522 -0.0000 -0.0453 0.0294 0.0507 -0.1848 -0.0000
Orbital 15
1 B :s -0.4920
2 B :s -2.8224
3 B :s -15.7700
4 B :s 35.1131
5 B :s 5.1833
6 B :pz -0.2889
7 B :pz -0.2648
8 B :pz 7.0869
10 B :dxx 0.6962
11 B :dyy 0.6962
12 B :dzz 0.4673
13 B :dxx -5.5811
14 B :dyy -5.5811
15 B :dzz -3.9795
16 B :dxx -2.3306
17 B :dyy -2.3306
18 B :dzz -0.6103
19 B :fxxz 0.0115
20 B :fyyz 0.0115
21 B :fzzz 0.0238
22 B :fxxz -0.1793
23 B :fyyz -0.1793
24 B :fzzz 0.1652
25 B :g500 0.2343
26 B :g500 0.4686
27 B :g500 0.3636
28 B :g500 0.2343
29 B :g500 0.3636
30 B :g500 0.1569
31 F :s -0.0997
32 F :s -0.0638
33 F :s 1.3675
34 F :s 2.1804
35 F :s -17.7372
36 F :pz -0.0151
37 F :pz -0.2624
38 F :pz 1.1148
39 F :pz 3.9795
40 F :dxx 0.0394
41 F :dyy 0.0394
42 F :dzz 0.0400
43 F :dxx 0.1044
44 F :dyy 0.1044
45 F :dzz 0.0920
46 F :dxx 1.3907
47 F :dyy 1.3907
48 F :dzz 1.1288
52 F :fxxz -0.0959
53 F :fyyz -0.0959
54 F :fzzz -0.0825
55 F :g500 0.0132
56 F :g500 0.0264
57 F :g500 0.0286
58 F :g500 0.0132
59 F :g500 0.0286
60 F :g500 0.0159
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :px -0.1899 -0.6167 0.6167 0.1359 1.3384 0.2912 0.0510
2 B :px -0.0022 -0.2216 -0.9395 -0.1724 2.4491 0.7197 -0.0120
3 B :px 0.0703 1.1375 4.5631 0.8176 -10.7861 -3.4692 0.0599
4 B :px 0.0300 -0.8223 -1.8338 -0.0598 1.1715 -0.1681 0.1297
5 B :dxz -0.0090 0.0143 -0.0208 0.3050 -0.0284 0.0986 0.6897
6 B :dxz -0.0275 -0.0686 0.1380 -1.7955 0.2554 -0.6960 -4.8493
7 B :dxz -0.0140 0.0272 -0.0953 1.6650 0.0004 -0.9617 1.4231
8 B :fxxx -0.0001 -0.0078 -0.0228 -0.0018 0.0557 0.0095 0.0039
9 B :fxyy -0.0001 -0.0078 -0.0228 -0.0018 0.0557 0.0095 0.0039
10 B :fxzz -0.0046 -0.0057 -0.0240 -0.0056 0.0542 0.0234 0.0001
11 B :fxxx -0.0029 -0.1181 -0.4417 -0.0747 1.1318 0.3229 0.0137
12 B :fxyy -0.0029 -0.1181 -0.4417 -0.0747 1.1318 0.3229 0.0137
13 B :fxzz -0.0112 -0.1161 -0.4509 -0.0497 1.1729 0.1792 0.0401
14 B :g500 0.0005 0.0062 -0.0108 0.1484 -0.0187 0.0557 0.3628
15 B :g500 0.0005 0.0062 -0.0108 0.1484 -0.0187 0.0557 0.3628
16 B :g500 -0.0010 0.0059 -0.0120 0.1496 -0.0134 0.0462 0.3718
17 F :px -0.9334 0.2579 -0.1074 -0.2729 0.0446 -0.3577 0.3555
18 F :px 0.0087 0.0266 -0.0027 -0.0044 -0.0686 0.7872 -0.3010
19 F :px -0.0093 -0.1296 0.0042 -0.0176 0.3481 -3.6208 1.3494
20 F :px -0.0064 0.1502 -0.0571 -0.4561 -0.2234 2.9012 -1.0138
23 F :dxz 0.0160 -0.0006 -0.0239 -0.0032 0.0225 -0.0807 0.0782
24 F :fxxx -0.0005 0.0009 0.0001 0.0008 -0.0025 0.0166 -0.0038
25 F :fxyy -0.0005 0.0009 0.0001 0.0008 -0.0025 0.0166 -0.0038
26 F :fxzz -0.0007 0.0008 0.0001 0.0013 -0.0016 0.0151 -0.0032
27 F :fxxx 0.0006 0.0145 -0.0006 0.0055 -0.0385 0.3704 -0.1228
28 F :fxyy 0.0006 0.0145 -0.0006 0.0055 -0.0385 0.3704 -0.1228
29 F :fxzz -0.0025 0.0140 0.0016 -0.0025 -0.0363 0.3768 -0.1408
Orbital 8 9 10 11
1 B :px -0.0000 0.0260 1.1174 -0.2377
2 B :px 0.0000 0.2655 -2.1134 -0.0778
3 B :px 0.0000 -1.5405 10.0334 -0.1050
4 B :px 0.0000 0.0078 -1.2416 -0.1570
5 B :dxz -0.0000 0.0489 0.0713 0.8066
6 B :dxz 0.0000 -0.3416 -0.3645 -4.0167
7 B :dxz 0.0000 -0.7232 0.0890 -0.2052
8 B :fxxx 0.0262 -0.0138 -0.0730 -0.0118
9 B :fxyy -0.0787 -0.0138 -0.0730 -0.0118
10 B :fxzz -0.0000 0.0672 -0.0765 0.0332
11 B :fxxx -0.2175 0.3507 -1.4695 0.0229
12 B :fxyy 0.6525 0.3507 -1.4695 0.0229
13 B :fxzz -0.0000 -0.9149 -1.5320 -0.5288
14 B :g500 -0.0018 0.0318 0.0302 0.3737
15 B :g500 0.0054 0.0318 0.0302 0.3737
16 B :g500 -0.0000 -0.0309 0.0168 0.3375
17 F :px -0.0000 0.1764 0.0865 0.6065
18 F :px 0.0000 -0.4797 -0.1561 1.3148
19 F :px 0.0000 2.0201 0.6523 -5.7043
20 F :px -0.0000 0.8623 -0.1949 1.9145
21 F :dxz 0.0000 0.0138 0.0040 0.0005
22 F :dxz 0.0000 -0.0015 -0.0033 -0.1176
23 F :dxz -0.0000 -0.2645 -0.0777 -1.1530
24 F :fxxx -0.0001 -0.0027 -0.0007 0.0288
25 F :fxyy 0.0002 -0.0027 -0.0007 0.0288
26 F :fxzz 0.0000 -0.0113 -0.0024 0.0270
27 F :fxxx -0.0006 -0.1994 -0.0615 0.6308
28 F :fxyy 0.0018 -0.1994 -0.0615 0.6308
29 F :fxzz -0.0000 -0.1411 -0.0475 0.6510
30 F :g500 -0.0001 0.0062 0.0026 0.0211
31 F :g500 0.0003 0.0062 0.0026 0.0211
32 F :g500 -0.0000 0.0052 0.0019 0.0207
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :py -0.1899 -0.6167 0.6167 0.1359 1.3384 0.2912 0.0510
2 B :py -0.0022 -0.2216 -0.9395 -0.1724 2.4491 0.7197 -0.0120
3 B :py 0.0703 1.1375 4.5631 0.8176 -10.7861 -3.4692 0.0599
4 B :py 0.0300 -0.8223 -1.8338 -0.0598 1.1715 -0.1681 0.1297
5 B :dyz -0.0090 0.0143 -0.0208 0.3050 -0.0284 0.0986 0.6897
6 B :dyz -0.0275 -0.0686 0.1380 -1.7955 0.2554 -0.6960 -4.8493
7 B :dyz -0.0140 0.0272 -0.0953 1.6650 0.0004 -0.9617 1.4231
8 B :fxxy -0.0001 -0.0078 -0.0228 -0.0018 0.0557 0.0095 0.0039
9 B :fyyy -0.0001 -0.0078 -0.0228 -0.0018 0.0557 0.0095 0.0039
10 B :fyzz -0.0046 -0.0057 -0.0240 -0.0056 0.0542 0.0234 0.0001
11 B :fxxy -0.0029 -0.1181 -0.4417 -0.0747 1.1318 0.3229 0.0137
12 B :fyyy -0.0029 -0.1181 -0.4417 -0.0747 1.1318 0.3229 0.0137
13 B :fyzz -0.0112 -0.1161 -0.4509 -0.0497 1.1729 0.1792 0.0401
14 B :g500 0.0005 0.0062 -0.0108 0.1484 -0.0187 0.0557 0.3628
15 B :g500 0.0005 0.0062 -0.0108 0.1484 -0.0187 0.0557 0.3628
16 B :g500 -0.0010 0.0059 -0.0120 0.1496 -0.0134 0.0462 0.3718
17 F :py -0.9334 0.2579 -0.1074 -0.2729 0.0446 -0.3577 0.3555
18 F :py 0.0087 0.0266 -0.0027 -0.0044 -0.0686 0.7872 -0.3010
19 F :py -0.0093 -0.1296 0.0042 -0.0176 0.3481 -3.6208 1.3494
20 F :py -0.0064 0.1502 -0.0571 -0.4561 -0.2234 2.9012 -1.0138
23 F :dyz 0.0160 -0.0006 -0.0239 -0.0032 0.0225 -0.0807 0.0782
24 F :fxxy -0.0005 0.0009 0.0001 0.0008 -0.0025 0.0166 -0.0038
25 F :fyyy -0.0005 0.0009 0.0001 0.0008 -0.0025 0.0166 -0.0038
26 F :fyzz -0.0007 0.0008 0.0001 0.0013 -0.0016 0.0151 -0.0032
27 F :fxxy 0.0006 0.0145 -0.0006 0.0055 -0.0385 0.3704 -0.1228
28 F :fyyy 0.0006 0.0145 -0.0006 0.0055 -0.0385 0.3704 -0.1228
29 F :fyzz -0.0025 0.0140 0.0016 -0.0025 -0.0363 0.3768 -0.1408
Orbital 8 9 10 11
1 B :py -0.0000 0.0260 1.1174 -0.2377
2 B :py 0.0000 0.2655 -2.1134 -0.0778
3 B :py 0.0000 -1.5405 10.0334 -0.1050
4 B :py 0.0000 0.0078 -1.2416 -0.1570
5 B :dyz -0.0000 0.0489 0.0713 0.8066
6 B :dyz -0.0000 -0.3416 -0.3645 -4.0167
7 B :dyz 0.0000 -0.7232 0.0890 -0.2052
8 B :fxxy -0.0787 -0.0138 -0.0730 -0.0118
9 B :fyyy 0.0262 -0.0138 -0.0730 -0.0118
10 B :fyzz -0.0000 0.0672 -0.0765 0.0332
11 B :fxxy 0.6525 0.3507 -1.4695 0.0229
12 B :fyyy -0.2175 0.3507 -1.4695 0.0229
13 B :fyzz -0.0000 -0.9149 -1.5320 -0.5288
14 B :g500 0.0054 0.0318 0.0302 0.3737
15 B :g500 -0.0018 0.0318 0.0302 0.3737
16 B :g500 -0.0000 -0.0309 0.0168 0.3375
17 F :py -0.0000 0.1764 0.0865 0.6065
18 F :py 0.0000 -0.4797 -0.1561 1.3148
19 F :py 0.0000 2.0201 0.6523 -5.7043
20 F :py -0.0000 0.8623 -0.1949 1.9145
21 F :dyz 0.0000 0.0138 0.0040 0.0005
22 F :dyz 0.0000 -0.0015 -0.0033 -0.1176
23 F :dyz -0.0000 -0.2645 -0.0777 -1.1530
24 F :fxxy 0.0002 -0.0027 -0.0007 0.0288
25 F :fyyy -0.0001 -0.0027 -0.0007 0.0288
26 F :fyzz -0.0000 -0.0113 -0.0024 0.0270
27 F :fxxy 0.0018 -0.1994 -0.0615 0.6308
28 F :fyyy -0.0006 -0.1994 -0.0615 0.6308
29 F :fyzz 0.0000 -0.1411 -0.0475 0.6510
30 F :g500 0.0003 0.0062 0.0026 0.0211
31 F :g500 -0.0001 0.0062 0.0026 0.0211
32 F :g500 0.0000 0.0052 0.0019 0.0207
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :dxy 0.2627 -0.6805 0.2117 0.0763 -1.6118 0.0000 0.0686
2 B :dxy -1.5063 4.7324 -1.4925 -0.5429 7.0399 -0.0000 -0.2849
3 B :dxy 1.3258 -1.1351 0.2904 -0.0754 -0.8527 0.0000 -0.0215
4 B :fxyz -0.0019 -0.0247 -0.1134 0.0622 -0.0264 -0.0000 -0.3096
5 B :fxyz 0.0207 0.2555 0.9322 -0.6747 0.0399 0.0000 0.0373
6 B :g500 0.1261 -0.3595 0.1115 0.0327 -0.7310 -0.2887 0.1251
7 B :g500 0.1261 -0.3595 0.1115 0.0327 -0.7310 0.2887 0.1251
8 B :g500 0.1261 -0.3571 0.1253 0.0570 -0.7368 -0.0000 -0.5507
10 F :dxy 0.0036 0.0100 0.0155 0.1095 -0.0051 0.0000 0.0302
11 F :dxy 0.0121 0.0940 0.1767 1.1568 -0.0555 -0.0000 0.3878
12 F :fxyz 0.0001 -0.0025 -0.0054 0.0003 -0.0015 -0.0000 -0.0211
13 F :fxyz -0.0023 0.0040 0.0241 0.0025 0.0154 -0.0000 0.2613
14 F :g500 0.0004 -0.0013 -0.0023 -0.0243 0.0007 -0.0007 -0.0128
15 F :g500 0.0004 -0.0013 -0.0023 -0.0243 0.0007 0.0007 -0.0128
16 F :g500 0.0001 -0.0003 -0.0037 -0.0238 0.0010 -0.0000 -0.0090
Orbital 8 9 10
1 B :dxy 0.0077 0.2979 -0.1753
2 B :dxy -0.0594 5.0913 -2.1170
3 B :dxy -0.0132 -0.4847 0.1545
4 B :fxyz 1.1093 0.1388 0.3070
5 B :fxyz -0.6338 0.0096 -0.0048
6 B :g500 0.0451 -0.6579 0.2416
7 B :g500 0.0451 -0.6579 0.2416
8 B :g500 -0.2776 -0.4995 0.5657
9 F :dxy 0.0040 -0.0446 -0.1157
10 F :dxy 0.0341 -0.0134 -0.0254
11 F :dxy 0.2064 0.0429 0.1807
12 F :fxyz 0.0155 -0.0271 -0.0619
13 F :fxyz -0.1419 0.3571 0.8023
14 F :g500 0.0010 -0.0292 -0.0744
15 F :g500 0.0010 -0.0292 -0.0744
16 F :g500 0.0134 -0.0259 -0.0680
Total CPU time used in SIRIUS : 2.51 seconds
Total wall time used in SIRIUS : 0.94 seconds
Date and time (Linux) : Wed Jan 22 13:24:37 2020
Host name : nazare073.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.3482
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.7357
In total frozen-core per symmetry-class: 2 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 227
Number of t2 amplitudes : 59043
Total number of amplitudes in ccsd : 59270
Iter. 1: Coupled cluster MP2 energy : -124.5103561770136906
Iter. 1: Coupled cluster CC2 energy : -124.5100681982471116
Iter. 2: Coupled cluster CC2 energy : -124.5149038075626464
Iter. 3: Coupled cluster CC2 energy : -124.5168395605541889
Iter. 4: Coupled cluster CC2 energy : -124.5168170777018020
Iter. 5: Coupled cluster CC2 energy : -124.5168207564519633
Iter. 6: Coupled cluster CC2 energy : -124.5168404469078496
Iter. 7: Coupled cluster CC2 energy : -124.5168429202210660
Iter. 8: Coupled cluster CC2 energy : -124.5168421792336062
Iter. 9: Coupled cluster CC2 energy : -124.5168421484187888
Iter. 10: Coupled cluster CC2 energy : -124.5168421793320732
Iter. 11: Coupled cluster CC2 energy : -124.5168421706165134
CC2 energy converged to within 0.10D-07 is -124.516842170617
Final 2-norm of the CC vector function: 6.36661828D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1530112433
Total MP2 energy: -124.5103561770
Total CC2 energy: -124.5168421706
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59270
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.111
Start vector guessed from diagonal
... selected element no.112
Start vector guessed from diagonal
... selected element no.197
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3402294206 9.2581134831
2 0.3663862465 9.9698769228
3 0.3837446244 10.4422224135
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.176612750029804
@@ 1 2 -124.150455924116216
@@ 1 3 -124.133097546201441
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8047 %
Double Excitation Contribution : 3.1953 %
||T1||/||T2|| : 5.5042
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.807652 |
| 1 1 | 2 3 | 112 | | -0.469079 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | 0.064930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9362
Printed all single excitations greater than 0.196779
Printed all double excitations greater than 0.035751
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0118 %
Double Excitation Contribution : 2.9882 %
||T1||/||T2|| : 5.6978
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.496999 |
| 1 1 | 2 3 | 112 | | 0.830079 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | 0.038933 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.071278 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.048184 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | -0.036970 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | 0.038443 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.038442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.196989
Printed all double excitations greater than 0.034573
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4165 %
Double Excitation Contribution : 6.5835 %
||T1||/||T2|| : 3.7669
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | -0.623336 |
| 2 2 | 2 1 | 167 | | 0.265471 |
| 3 3 | 1 1 | 197 | | 0.623346 |
| 3 3 | 2 1 | 198 | | -0.265437 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | 0.073732 |
| 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | -0.064525 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.073737 |
| 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | 0.064522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.193304
Printed all double excitations greater than 0.051317
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118313
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.111
Start vector guessed from diagonal
... selected element no.112
Start vector guessed from diagonal
... selected element no.197
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2996615327 8.1542050985
2 0.3358672547 9.1394129122
3 0.3648193226 9.9272387556
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.217180637943500
@@ 1 2 -124.180974915879261
@@ 1 3 -124.152022847974820
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3664 %
Double Excitation Contribution (+/-): 0.1693 % / 0.4642 %
||T1||/||T2|| : 12.5234
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.857432 |
| 1 1 | 2 3 | 112 | | -0.282939 |
| 1 1 | 3 3 | 113 | | -0.348927 |
| 1 1 | 5 3 | 115 | | -0.202245 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.020375 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | -0.017309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.199365
Printed all double excitations greater than 0.015919
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4747 %
Double Excitation Contribution (+/-): 0.1204 % / 0.4049 %
||T1||/||T2|| : 13.7609
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.331286 |
| 1 1 | 2 3 | 112 | | 0.898951 |
| 1 1 | 6 3 | 116 | | -0.200823 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.020012 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | -0.019138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.199474
Printed all double excitations greater than 0.014496
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8642 %
Double Excitation Contribution (+/-): 1.0469 % / 1.0889 %
||T1||/||T2|| : 6.7691
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.627349 |
| 2 2 | 2 1 | 167 | | -0.268191 |
| 3 3 | 1 1 | 197 | | 0.627718 |
| 3 3 | 2 1 | 198 | | -0.268352 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.054384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.197853
Printed all double excitations greater than 0.029229
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no. 64
Start vector guessed from diagonal
... selected element no. 94
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2299954254 6.2584938862
2 0.3990825098 10.8595875046
3 0.4946583362 13.4603380390
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.286846745250941
@@ 2 2 -124.117759660856279
@@ 2 3 -124.022183834417064
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9428 %
Double Excitation Contribution : 3.0572 %
||T1||/||T2|| : 5.6311
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.912221 |
| 2 1 | 2 3 | 64 | | -0.327329 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.045006 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.052425 |
| 2 1 1 1 | 22 32 3 2 | 84 87 | 14188 | -0.037468 |
| 4 3 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.037468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.196919
Printed all double excitations greater than 0.034970
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6813 %
Double Excitation Contribution : 3.3187 %
||T1||/||T2|| : 5.3975
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.348420 |
| 2 1 | 2 3 | 64 | | 0.895689 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.085867 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.061825 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.048932 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | 0.043915 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | 14414 | -0.037415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.196653
Printed all double excitations greater than 0.036434
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1378 %
Double Excitation Contribution : 6.8622 %
||T1||/||T2|| : 3.6841
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 94 | | 0.586108 |
| 1 2 | 2 1 | 95 | | -0.227415 |
| 2 1 | 1 2 | 32 | | 0.652495 |
| 2 1 | 2 2 | 33 | | -0.260062 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.057840 |
| 1 1 2 1 | 28 20 1 3 | 121 130 | 21277 | -0.069566 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | -0.060863 |
| 4 1 3 1 | 4 20 1 3 | 152 130 | 21308 | -0.056208 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9506
Printed all single excitations greater than 0.193016
Printed all double excitations greater than 0.052392
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no. 64
Start vector guessed from diagonal
... selected element no. 94
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1205563298 3.2805046098
2 0.3884905606 10.5713659054
3 0.4691717873 12.7668137635
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.396285840791080
@@ 2 2 -124.128351610055674
@@ 2 3 -124.047670383359801
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6792 %
Double Excitation Contribution (+/-): 0.0730 % / 0.2478 %
||T1||/||T2|| : 17.6267
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.870823 |
| 2 1 | 2 3 | 64 | | -0.468483 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.014225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.199679
Printed all double excitations greater than 0.011328
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2865 %
Double Excitation Contribution (+/-): 0.1456 % / 0.5679 %
||T1||/||T2|| : 11.7961
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.476638 |
| 2 1 | 2 3 | 64 | | 0.850059 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | -0.032058 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | 0.018692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.199285
Printed all double excitations greater than 0.016894
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6645 %
Double Excitation Contribution (+/-): 0.7090 % / 1.6265 %
||T1||/||T2|| : 6.4667
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.873591 |
| 2 1 | 2 2 | 33 | | -0.410527 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | -0.035067 |
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.038235 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | 0.037505 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.197651
Printed all double excitations greater than 0.030564
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no. 64
Start vector guessed from diagonal
... selected element no.110
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2299954254 6.2584938862
2 0.3990825098 10.8595875046
3 0.4946583362 13.4603380390
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.286846745250941
@@ 3 2 -124.117759660856350
@@ 3 3 -124.022183834417064
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9428 %
Double Excitation Contribution : 3.0572 %
||T1||/||T2|| : 5.6311
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.912221 |
| 3 1 | 2 3 | 64 | | -0.327329 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.045006 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.052425 |
| 3 1 1 1 | 22 32 3 2 | 84 87 | 14188 | 0.037468 |
| 4 2 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.037468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.196919
Printed all double excitations greater than 0.034970
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6813 %
Double Excitation Contribution : 3.3187 %
||T1||/||T2|| : 5.3975
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.348420 |
| 3 1 | 2 3 | 64 | | 0.895689 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.085867 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.061825 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.048932 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | 0.043915 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | 14414 | -0.037415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.196653
Printed all double excitations greater than 0.036434
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1378 %
Double Excitation Contribution : 6.8622 %
||T1||/||T2|| : 3.6841
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 110 | | 0.586108 |
| 1 3 | 2 1 | 111 | | -0.227415 |
| 3 1 | 1 2 | 32 | | 0.652495 |
| 3 1 | 2 2 | 33 | | -0.260062 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.060863 |
| 3 1 1 1 | 12 43 1 3 | 12 153 | 24940 | -0.069566 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | -0.057840 |
| 1 1 3 1 | 36 42 1 3 | 145 152 | 24909 | -0.056208 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9506
Printed all single excitations greater than 0.193016
Printed all double excitations greater than 0.052392
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no. 64
Start vector guessed from diagonal
... selected element no.110
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1205563298 3.2805046098
2 0.3884905606 10.5713659054
3 0.4691717873 12.7668137635
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.396285840791080
@@ 3 2 -124.128351610055716
@@ 3 3 -124.047670383359801
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6792 %
Double Excitation Contribution (+/-): 0.0730 % / 0.2478 %
||T1||/||T2|| : 17.6267
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.870823 |
| 3 1 | 2 3 | 64 | | -0.468483 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.014225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.199679
Printed all double excitations greater than 0.011328
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2865 %
Double Excitation Contribution (+/-): 0.1456 % / 0.5679 %
||T1||/||T2|| : 11.7961
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.476638 |
| 3 1 | 2 3 | 64 | | 0.850059 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | -0.032058 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | 0.018692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.199285
Printed all double excitations greater than 0.016894
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6645 %
Double Excitation Contribution (+/-): 0.7090 % / 1.6265 %
||T1||/||T2|| : 6.4667
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.873591 |
| 3 1 | 2 2 | 33 | | -0.410527 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.037505 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | 0.038235 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | 0.035067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.197651
Printed all double excitations greater than 0.030564
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 51976
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 80
Start vector guessed from diagonal
... selected element no. 49
Start vector guessed from diagonal
... selected element no. 33
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3837430575 10.4421797748
2 0.3842165099 10.4550630708
3 0.5243780588 14.2690528282
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.133099113142308
@@ 4 2 -124.132625660713757
@@ 4 3 -123.992464111856592
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2939 %
Double Excitation Contribution : 7.7061 %
||T1||/||T2|| : 3.4607
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.619593 |
| 2 3 | 2 1 | 81 | | -0.263839 |
| 3 2 | 1 1 | 49 | | 0.619593 |
| 3 2 | 2 1 | 50 | | -0.263839 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.076608 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.069973 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.069973 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.076608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.192139
Printed all double excitations greater than 0.055520
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8793 %
Double Excitation Contribution : 7.1207 %
||T1||/||T2|| : 3.6116
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | -0.621577 |
| 2 3 | 2 1 | 81 | | 0.263484 |
| 3 2 | 1 1 | 49 | | 0.621577 |
| 3 2 | 2 1 | 50 | | -0.263484 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.067389 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.067389 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.067389 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.067389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.192748
Printed all double excitations greater than 0.053369
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2876 %
Double Excitation Contribution : 4.7124 %
||T1||/||T2|| : 4.4967
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 33 | | 0.971228 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.131734 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | 0.074553 |
| 4 1 1 1 | 7 13 1 2 | 7 68 | 34273 | -0.058305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.195231
Printed all double excitations greater than 0.043416
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 103842
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 80
Start vector guessed from diagonal
... selected element no. 49
Start vector guessed from diagonal
... selected element no. 33
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3751966360 10.2096198161
2 0.3837016362 10.4410526455
3 0.5176589831 14.0862174780
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.141645534631067
@@ 4 2 -124.133140534383770
@@ 4 3 -123.999183187546990
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2096 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6604 %
Double Excitation Contribution (+/-): 0.6563 % / 1.6832 %
||T1||/||T2|| : 6.4609
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.634168 |
| 2 3 | 2 1 | 81 | | -0.269731 |
| 3 2 | 1 1 | 49 | | 0.634168 |
| 3 2 | 2 1 | 50 | | -0.269731 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.032615 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.032615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.197647
Printed all double excitations greater than 0.030591
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4190 %
Double Excitation Contribution (+/-): 0.6866 % / 1.8944 %
||T1||/||T2|| : 6.1436
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | -0.637047 |
| 2 3 | 2 1 | 81 | | 0.268643 |
| 3 2 | 1 1 | 49 | | 0.637047 |
| 3 2 | 2 1 | 50 | | -0.268643 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.037919 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.037919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.197402
Printed all double excitations greater than 0.032131
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4059 %
Double Excitation Contribution (+/-): 0.1100 % / 0.4840 %
||T1||/||T2|| : 12.9354
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 33 | | 0.989481 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | -0.028322 |
| 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | 0.019306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.199405
Printed all double excitations greater than 0.015415
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 227
Number of t2 amplitudes : 59043
Total number of amplitudes in ccsd : 59270
Iter. 1: Coupled cluster RSTAR energy : -124.5168421706165134
Iter. 1: Coupled cluster CCSD energy : -124.5080530271181800
Iter. 2: Coupled cluster CCSD energy : -124.5166622774823963
Iter. 3: Coupled cluster CCSD energy : -124.5197660981928323
Iter. 4: Coupled cluster CCSD energy : -124.5191622145233481
Iter. 5: Coupled cluster CCSD energy : -124.5192241257129382
Iter. 6: Coupled cluster CCSD energy : -124.5191908678254293
Iter. 7: Coupled cluster CCSD energy : -124.5191848950370428
Iter. 8: Coupled cluster CCSD energy : -124.5191837449650620
Iter. 9: Coupled cluster CCSD energy : -124.5191838463184979
Iter. 10: Coupled cluster CCSD energy : -124.5191833814569975
Iter. 11: Coupled cluster CCSD energy : -124.5191833820611436
CCSD energy converged to within 0.10D-07 is -124.519183382061
Final 2-norm of the CC vector function: 3.64364178D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1530112433
Total RSTAR energy: -124.5168421706
Total CCSD energy: -124.5191833821
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59270
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3453682122 9.3979471172
2 0.3664607433 9.9719040826
3 0.3869579034 10.5296601832
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.173815169821864
@@ 1 2 -124.152722638803922
@@ 1 3 -124.132225478633671
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1100 %
Double Excitation Contribution : 4.8900 %
||T1||/||T2|| : 4.4102
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.809417 |
| 1 1 | 2 3 | 112 | | -0.478138 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | 0.079214 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.068007 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.045659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9470
Printed all single excitations greater than 0.195049
Printed all double excitations greater than 0.044227
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5884 %
Double Excitation Contribution : 7.4116 %
||T1||/||T2|| : 3.5344
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.505711 |
| 1 1 | 2 3 | 112 | | 0.795941 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.088717 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | 0.104046 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.104046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.192446
Printed all double excitations greater than 0.054449
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.6660 %
Double Excitation Contribution : 22.3340 %
||T1||/||T2|| : 1.8648
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 4 3 | 114 | | 0.179289 |
| 2 2 | 1 1 | 166 | | -0.551992 |
| 2 2 | 2 1 | 167 | | 0.239711 |
| 3 3 | 1 1 | 197 | | 0.551992 |
| 3 3 | 2 1 | 198 | | -0.239711 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | -0.192122 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | 0.202596 |
| 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | 0.192122 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | -0.202596 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9552
Printed all single excitations greater than 0.176257
Printed all double excitations greater than 0.094518
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118313
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3060975703 8.3293385904
2 0.3425698235 9.3217990856
3 0.3741158398 10.1802098567
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.213085811791231
@@ 1 2 -124.176613558574147
@@ 1 3 -124.145067542231018
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0019 %
Double Excitation Contribution (+/-): 0.1840 % / 0.8142 %
||T1||/||T2|| : 9.9592
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.851358 |
| 1 1 | 2 3 | 112 | | -0.300715 |
| 1 1 | 3 3 | 113 | | -0.346482 |
| 1 1 | 5 3 | 115 | | -0.203397 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.023793 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | -0.024964 |
| 1 1 1 1 | 7 1 3 3 | 117 111 | (-) 6897 | 0.021577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.198999
Printed all double excitations greater than 0.019981
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0982 %
Double Excitation Contribution (+/-): 0.1053 % / 0.7965 %
||T1||/||T2|| : 10.4828
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.353233 |
| 1 1 | 2 3 | 112 | | 0.891979 |
| 1 1 | 6 3 | 116 | | -0.203206 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.028994 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.024309 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | -0.022418 |
| 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | 0.021314 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | (-) 27957 | -0.022850 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | (-) 41487 | -0.022850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.199096
Printed all double excitations greater than 0.018993
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9595 %
Double Excitation Contribution (+/-): 0.8085 % / 1.2320 %
||T1||/||T2|| : 6.9288
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.625142 |
| 2 2 | 2 1 | 167 | | -0.270860 |
| 3 3 | 1 1 | 197 | | 0.625429 |
| 3 3 | 2 1 | 198 | | -0.270985 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.036163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.197949
Printed all double excitations greater than 0.028569
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2311966616 6.2911811877
2 0.4007671291 10.9054283275
3 0.5051016377 13.7445147290
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.287986720429629
@@ 2 2 -124.118416253003758
@@ 2 3 -124.014081744342477
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6388 %
Double Excitation Contribution : 5.3612 %
||T1||/||T2|| : 4.2015
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.899489 |
| 2 1 | 2 3 | 64 | | -0.330086 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.067955 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.090348 |
| 2 1 1 1 | 22 32 3 2 | 84 87 | 14188 | -0.052558 |
| 4 3 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.052558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.194565
Printed all double excitations greater than 0.046308
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7603 %
Double Excitation Contribution : 7.2397 %
||T1||/||T2|| : 3.5795
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.343202 |
| 2 1 | 2 3 | 64 | | 0.873272 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.126896 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.125619 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.082576 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | 14414 | -0.063128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.192624
Printed all double excitations greater than 0.053813
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6539 %
Double Excitation Contribution : 10.3461 %
||T1||/||T2|| : 2.9437
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 94 | | 0.499939 |
| 1 2 | 2 1 | 95 | | -0.219505 |
| 2 1 | 1 2 | 32 | | 0.686852 |
| 2 1 | 2 2 | 33 | | -0.281887 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.115494 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.086268 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | -0.083597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9365
Printed all single excitations greater than 0.189372
Printed all double excitations greater than 0.064331
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1268380068 3.4514377363
2 0.3933247418 10.7029106680
3 0.4792418070 13.0408329388
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.392345375231812
@@ 2 2 -124.125858640276931
@@ 2 3 -124.039941575096691
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4840 %
Double Excitation Contribution (+/-): 0.0732 % / 0.4428 %
||T1||/||T2|| : 13.8853
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.870090 |
| 2 1 | 2 3 | 64 | | -0.467720 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.023381 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.019045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.199483
Printed all double excitations greater than 0.014366
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7771 %
Double Excitation Contribution (+/-): 0.1467 % / 1.0762 %
||T1||/||T2|| : 8.9874
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.475266 |
| 2 1 | 2 3 | 64 | | 0.849369 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | 0.023049 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | -0.048810 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | 0.034034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.198773
Printed all double excitations greater than 0.022117
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5493 %
Double Excitation Contribution (+/-): 0.5356 % / 1.9151 %
||T1||/||T2|| : 6.3090
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.865744 |
| 2 1 | 2 2 | 33 | | -0.413677 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 44 2 1 | 41 44 | (-) 7093 | 0.008094 |
| 2 1 1 1 | 12 44 2 1 | 43 44 | (-) 7095 | 0.015729 |
| 2 1 1 1 | 15 44 2 1 | 46 44 | (-) 7098 | -0.009419 |
| 2 1 1 1 | 17 44 2 1 | 48 44 | (-) 7100 | -0.023729 |
| 2 1 1 1 | 25 44 2 1 | 56 44 | (-) 7108 | 0.009634 |
| 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | -0.021515 |
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.024418 |
| 2 1 1 1 | 19 45 1 1 | 19 45 | (+) 7235 | 0.009944 |
| 2 1 1 1 | 19 45 1 1 | 19 45 | (-) 7235 | -0.010656 |
| 2 1 1 1 | 20 45 1 1 | 20 45 | (+) 7236 | 0.013606 |
| 2 1 1 1 | 20 45 1 1 | 20 45 | (-) 7236 | -0.016522 |
| 2 1 1 1 | 22 45 1 1 | 22 45 | (+) 7238 | 0.011188 |
| 2 1 1 1 | 22 45 1 1 | 22 45 | (-) 7238 | -0.013152 |
| 2 1 1 1 | 23 45 1 1 | 23 45 | (+) 7239 | -0.008786 |
| 2 1 1 1 | 23 45 1 1 | 23 45 | (-) 7239 | 0.010734 |
| 2 1 1 1 | 29 45 1 1 | 29 45 | (-) 7245 | -0.006820 |
| 2 1 1 1 | 2 46 1 1 | 2 46 | (-) 7382 | -0.010774 |
| 2 1 1 1 | 19 46 2 1 | 50 46 | (-) 7430 | -0.015027 |
| 2 1 1 1 | 20 46 2 1 | 51 46 | (-) 7431 | 0.009051 |
| 2 1 1 1 | 21 46 2 1 | 52 46 | (-) 7432 | 0.008142 |
| 2 1 1 1 | 24 46 2 1 | 55 46 | (-) 7435 | -0.006435 |
| 2 1 1 1 | 19 46 3 1 | 81 46 | (+) 7461 | 0.010938 |
| 2 1 1 1 | 19 46 3 1 | 81 46 | (-) 7461 | -0.013024 |
| 2 1 1 1 | 20 46 3 1 | 82 46 | (+) 7462 | -0.006635 |
| 2 1 1 1 | 20 46 3 1 | 82 46 | (-) 7462 | 0.007610 |
| 2 1 1 1 | 21 46 3 1 | 83 46 | (+) 7463 | -0.006367 |
| 2 1 1 1 | 21 46 3 1 | 83 46 | (-) 7463 | 0.007953 |
| 2 1 1 1 | 26 32 1 2 | 26 87 | (+) 14130 | 0.017161 |
| 2 1 1 1 | 27 32 1 2 | 27 87 | (+) 14131 | -0.011822 |
| 2 1 1 1 | 27 32 1 2 | 27 87 | (-) 14131 | -0.013194 |
| 2 1 1 1 | 28 32 1 2 | 28 87 | (+) 14132 | -0.021175 |
| 2 1 1 1 | 28 32 1 2 | 28 87 | (-) 14132 | -0.020290 |
| 2 1 1 1 | 29 32 1 2 | 29 87 | (-) 14133 | -0.016863 |
| 2 1 1 1 | 30 32 1 2 | 30 87 | (+) 14134 | -0.019667 |
| 2 1 1 1 | 30 32 1 2 | 30 87 | (-) 14134 | -0.010975 |
| 2 1 1 1 | 31 32 1 2 | 31 87 | (-) 14135 | 0.012799 |
| 2 1 1 1 | 2 32 2 2 | 33 87 | (+) 14137 | 0.011999 |
| 2 1 1 1 | 2 32 2 2 | 33 87 | (-) 14137 | 0.015244 |
| 2 1 1 1 | 3 32 2 2 | 34 87 | (-) 14138 | 0.010434 |
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.024850 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.019683 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.014757 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | -0.011576 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | 0.013909 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.027574 |
| 2 1 1 1 | 4 33 1 2 | 4 88 | (+) 14272 | -0.006437 |
| 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.015104 |
| 2 1 1 1 | 5 33 1 2 | 5 88 | (-) 14273 | 0.008250 |
| 2 1 1 1 | 27 33 3 2 | 89 88 | (+) 14357 | -0.014489 |
| 2 1 1 1 | 28 33 3 2 | 90 88 | (-) 14358 | 0.009101 |
| 2 1 1 1 | 29 33 3 2 | 91 88 | (+) 14359 | 0.012110 |
| 2 1 1 1 | 29 33 3 2 | 91 88 | (-) 14359 | 0.010119 |
| 2 1 1 1 | 30 33 3 2 | 92 88 | (-) 14360 | 0.010475 |
| 2 1 1 1 | 31 33 3 2 | 93 88 | (+) 14361 | 0.011094 |
| 2 1 1 1 | 4 34 3 2 | 66 89 | (+) 14498 | -0.006703 |
| 2 1 1 1 | 4 34 3 2 | 66 89 | (-) 14498 | 0.011118 |
| 1 1 2 1 | 3 44 1 1 | 96 44 | (-) 7148 | 0.019424 |
| 1 1 2 1 | 4 44 1 1 | 97 44 | (-) 7149 | -0.010392 |
| 1 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | -0.023286 |
| 1 1 2 1 | 6 44 1 1 | 99 44 | (-) 7151 | 0.009861 |
| 1 1 2 1 | 7 44 1 1 | 100 44 | (-) 7152 | -0.025458 |
| 1 1 2 1 | 10 44 1 1 | 103 44 | (-) 7155 | 0.021393 |
| 1 1 2 1 | 11 44 1 1 | 104 44 | (-) 7156 | -0.006556 |
| 1 1 2 1 | 12 44 1 1 | 105 44 | (-) 7157 | -0.006632 |
| 1 1 2 1 | 15 44 1 1 | 108 44 | (-) 7160 | -0.006470 |
| 1 1 2 1 | 18 44 1 1 | 111 44 | (-) 7163 | -0.006429 |
| 1 1 2 1 | 13 45 1 1 | 106 45 | (-) 7322 | -0.007258 |
| 1 1 2 1 | 16 45 1 1 | 109 45 | (-) 7325 | 0.006558 |
| 1 1 2 1 | 18 45 1 1 | 111 45 | (-) 7327 | 0.012876 |
| 1 1 2 1 | 28 48 1 1 | 121 48 | (-) 7829 | -0.009288 |
| 1 1 2 1 | 33 48 1 1 | 126 48 | (-) 7834 | 0.007958 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | -0.008311 |
| 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | 0.006866 |
| 1 1 2 1 | 45 32 1 2 | 138 87 | (-) 14242 | 0.008978 |
| 1 1 2 1 | 1 33 1 2 | 94 88 | (-) 14362 | -0.009149 |
| 1 1 2 1 | 3 33 1 2 | 96 88 | (+) 14364 | -0.007240 |
| 1 1 2 1 | 3 33 1 2 | 96 88 | (-) 14364 | -0.007234 |
| 1 1 2 1 | 4 33 1 2 | 97 88 | (-) 14365 | -0.007937 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.010440 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | -0.006310 |
| 4 1 3 1 | 6 43 1 1 | 154 43 | (+) 7042 | 0.009766 |
| 4 1 3 1 | 6 43 1 1 | 154 43 | (-) 7042 | -0.010227 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | 0.025589 |
| 4 1 3 1 | 4 44 1 1 | 152 44 | (-) 7204 | -0.011655 |
| 4 1 3 1 | 5 44 1 1 | 153 44 | (+) 7205 | 0.012125 |
| 4 1 3 1 | 5 44 1 1 | 153 44 | (-) 7205 | -0.016610 |
| 4 1 3 1 | 7 44 1 1 | 155 44 | (+) 7207 | 0.010867 |
| 4 1 3 1 | 7 44 1 1 | 155 44 | (-) 7207 | -0.013021 |
| 4 1 3 1 | 8 44 1 1 | 156 44 | (+) 7208 | -0.009445 |
| 4 1 3 1 | 8 44 1 1 | 156 44 | (-) 7208 | 0.010960 |
| 4 1 3 1 | 14 44 1 1 | 162 44 | (-) 7214 | -0.006819 |
| 4 1 3 1 | 11 45 1 1 | 159 45 | (-) 7375 | -0.018985 |
| 4 1 3 1 | 13 45 1 1 | 161 45 | (-) 7377 | 0.013160 |
| 4 1 3 1 | 15 45 1 1 | 163 45 | (-) 7379 | 0.012356 |
| 4 1 3 1 | 16 45 1 1 | 164 45 | (-) 7380 | 0.006617 |
| 4 3 1 1 | 15 25 3 1 | 47 25 | (-) 39915 | -0.016863 |
| 4 3 1 1 | 16 25 3 1 | 48 25 | (-) 39916 | 0.010475 |
| 3 3 2 1 | 6 19 1 2 | 54 50 | (-) 42672 | 0.006556 |
| 2 3 3 1 | 22 26 1 1 | 101 26 | (-) 40079 | -0.010434 |
| 2 3 3 1 | 23 26 1 1 | 102 26 | (-) 40080 | 0.007937 |
| 2 3 3 1 | 31 17 1 2 | 110 48 | (-) 42508 | 0.009861 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.020507 |
| 4 1 1 3 | 8 10 3 1 | 40 119 | (-) 50248 | 0.012397 |
| 2 1 3 3 | 14 11 1 1 | 93 120 | (-) 50411 | 0.008690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.197534
Printed all double excitations greater than 0.006262
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2311966616 6.2911811877
2 0.4007671291 10.9054283275
3 0.5051016377 13.7445147290
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.287986720429657
@@ 3 2 -124.118416253003602
@@ 3 3 -124.014081744342491
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6388 %
Double Excitation Contribution : 5.3612 %
||T1||/||T2|| : 4.2015
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.899489 |
| 3 1 | 2 3 | 64 | | -0.330086 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.067955 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.090348 |
| 3 1 1 1 | 22 32 3 2 | 84 87 | 14188 | 0.052558 |
| 4 2 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.052558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.194565
Printed all double excitations greater than 0.046308
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7603 %
Double Excitation Contribution : 7.2397 %
||T1||/||T2|| : 3.5795
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.343202 |
| 3 1 | 2 3 | 64 | | 0.873272 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.126896 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.125619 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.082576 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | 14414 | -0.063128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.192624
Printed all double excitations greater than 0.053813
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6539 %
Double Excitation Contribution : 10.3461 %
||T1||/||T2|| : 2.9437
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 110 | | 0.499939 |
| 1 3 | 2 1 | 111 | | -0.219505 |
| 3 1 | 1 2 | 32 | | 0.686852 |
| 3 1 | 2 2 | 33 | | -0.281887 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.115494 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.086268 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | -0.083597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9365
Printed all single excitations greater than 0.189372
Printed all double excitations greater than 0.064331
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1268380068 3.4514377363
2 0.3933247418 10.7029106680
3 0.4792418070 13.0408329388
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.392345375231841
@@ 3 2 -124.125858640276789
@@ 3 3 -124.039941575096719
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4840 %
Double Excitation Contribution (+/-): 0.0732 % / 0.4428 %
||T1||/||T2|| : 13.8853
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.870090 |
| 3 1 | 2 3 | 64 | | -0.467720 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.023381 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.019045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.199483
Printed all double excitations greater than 0.014366
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7771 %
Double Excitation Contribution (+/-): 0.1467 % / 1.0762 %
||T1||/||T2|| : 8.9874
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.475266 |
| 3 1 | 2 3 | 64 | | 0.849369 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.023049 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | -0.048810 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | 0.034034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.198773
Printed all double excitations greater than 0.022117
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5493 %
Double Excitation Contribution (+/-): 0.5356 % / 1.9151 %
||T1||/||T2|| : 6.3090
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.865744 |
| 3 1 | 2 2 | 33 | | -0.413677 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 44 2 1 | 41 44 | (-) 7093 | 0.008094 |
| 3 1 1 1 | 12 44 2 1 | 43 44 | (-) 7095 | 0.015729 |
| 3 1 1 1 | 15 44 2 1 | 46 44 | (-) 7098 | -0.009419 |
| 3 1 1 1 | 17 44 2 1 | 48 44 | (-) 7100 | -0.023729 |
| 3 1 1 1 | 25 44 2 1 | 56 44 | (-) 7108 | 0.009634 |
| 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.025589 |
| 3 1 1 1 | 19 45 1 1 | 19 45 | (-) 7235 | -0.011655 |
| 3 1 1 1 | 20 45 1 1 | 20 45 | (+) 7236 | 0.012125 |
| 3 1 1 1 | 20 45 1 1 | 20 45 | (-) 7236 | -0.016610 |
| 3 1 1 1 | 22 45 1 1 | 22 45 | (+) 7238 | 0.010867 |
| 3 1 1 1 | 22 45 1 1 | 22 45 | (-) 7238 | -0.013021 |
| 3 1 1 1 | 23 45 1 1 | 23 45 | (+) 7239 | -0.009445 |
| 3 1 1 1 | 23 45 1 1 | 23 45 | (-) 7239 | 0.010960 |
| 3 1 1 1 | 29 45 1 1 | 29 45 | (-) 7245 | -0.006819 |
| 3 1 1 1 | 2 46 1 1 | 2 46 | (-) 7382 | -0.010774 |
| 3 1 1 1 | 19 46 2 1 | 50 46 | (-) 7430 | -0.013024 |
| 3 1 1 1 | 20 46 2 1 | 51 46 | (-) 7431 | 0.007610 |
| 3 1 1 1 | 21 46 2 1 | 52 46 | (-) 7432 | 0.007953 |
| 3 1 1 1 | 19 46 3 1 | 81 46 | (-) 7461 | -0.015027 |
| 3 1 1 1 | 20 46 3 1 | 82 46 | (-) 7462 | 0.009051 |
| 3 1 1 1 | 21 46 3 1 | 83 46 | (-) 7463 | 0.008142 |
| 3 1 1 1 | 24 46 3 1 | 86 46 | (-) 7466 | -0.006435 |
| 3 1 1 1 | 26 32 1 2 | 26 87 | (+) 14130 | 0.017161 |
| 3 1 1 1 | 27 32 1 2 | 27 87 | (+) 14131 | -0.011822 |
| 3 1 1 1 | 27 32 1 2 | 27 87 | (-) 14131 | -0.013194 |
| 3 1 1 1 | 28 32 1 2 | 28 87 | (+) 14132 | -0.021175 |
| 3 1 1 1 | 28 32 1 2 | 28 87 | (-) 14132 | -0.020290 |
| 3 1 1 1 | 29 32 1 2 | 29 87 | (-) 14133 | 0.016863 |
| 3 1 1 1 | 30 32 1 2 | 30 87 | (+) 14134 | -0.019667 |
| 3 1 1 1 | 30 32 1 2 | 30 87 | (-) 14134 | -0.010975 |
| 3 1 1 1 | 31 32 1 2 | 31 87 | (-) 14135 | 0.012799 |
| 3 1 1 1 | 2 32 2 2 | 33 87 | (+) 14137 | 0.011999 |
| 3 1 1 1 | 2 32 2 2 | 33 87 | (-) 14137 | 0.015244 |
| 3 1 1 1 | 3 32 2 2 | 34 87 | (-) 14138 | -0.010434 |
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.024850 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.019683 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.014757 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | -0.011576 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.008311 |
| 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.006866 |
| 3 1 1 1 | 5 33 1 2 | 5 88 | (-) 14273 | 0.008978 |
| 3 1 1 1 | 27 33 3 2 | 89 88 | (+) 14357 | -0.014489 |
| 3 1 1 1 | 28 33 3 2 | 90 88 | (-) 14358 | 0.009101 |
| 3 1 1 1 | 29 33 3 2 | 91 88 | (+) 14359 | 0.012110 |
| 3 1 1 1 | 29 33 3 2 | 91 88 | (-) 14359 | 0.010119 |
| 3 1 1 1 | 30 33 3 2 | 92 88 | (-) 14360 | -0.010475 |
| 3 1 1 1 | 31 33 3 2 | 93 88 | (+) 14361 | 0.011094 |
| 3 1 1 1 | 4 34 2 2 | 35 89 | (-) 14467 | 0.011118 |
| 4 1 2 1 | 3 44 1 1 | 96 44 | (-) 7148 | 0.019424 |
| 4 1 2 1 | 4 44 1 1 | 97 44 | (-) 7149 | -0.010392 |
| 4 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | -0.023286 |
| 4 1 2 1 | 6 44 1 1 | 99 44 | (-) 7151 | -0.009861 |
| 4 1 2 1 | 7 44 1 1 | 100 44 | (-) 7152 | -0.025458 |
| 4 1 2 1 | 10 44 1 1 | 103 44 | (-) 7155 | 0.021393 |
| 4 1 2 1 | 11 44 1 1 | 104 44 | (-) 7156 | 0.006556 |
| 4 1 2 1 | 12 44 1 1 | 105 44 | (-) 7157 | -0.006632 |
| 4 1 2 1 | 15 44 1 1 | 108 44 | (-) 7160 | -0.006470 |
| 4 1 2 1 | 13 45 1 1 | 106 45 | (-) 7322 | -0.007258 |
| 4 1 2 1 | 16 45 1 1 | 109 45 | (-) 7325 | 0.006558 |
| 4 1 2 1 | 1 33 1 2 | 94 88 | (-) 14362 | -0.009149 |
| 4 1 2 1 | 3 33 1 2 | 96 88 | (+) 14364 | -0.007240 |
| 4 1 2 1 | 3 33 1 2 | 96 88 | (-) 14364 | -0.007234 |
| 4 1 2 1 | 4 33 1 2 | 97 88 | (-) 14365 | 0.007937 |
| 1 1 3 1 | 45 43 1 1 | 154 43 | (+) 7042 | 0.009766 |
| 1 1 3 1 | 45 43 1 1 | 154 43 | (-) 7042 | -0.010227 |
| 1 1 3 1 | 2 44 1 1 | 111 44 | (-) 7163 | -0.006429 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | 0.024418 |
| 1 1 3 1 | 43 44 1 1 | 152 44 | (-) 7204 | -0.010656 |
| 1 1 3 1 | 44 44 1 1 | 153 44 | (-) 7205 | -0.016522 |
| 1 1 3 1 | 46 44 1 1 | 155 44 | (-) 7207 | -0.013152 |
| 1 1 3 1 | 47 44 1 1 | 156 44 | (-) 7208 | 0.010734 |
| 1 1 3 1 | 53 44 1 1 | 162 44 | (-) 7214 | -0.006820 |
| 1 1 3 1 | 2 45 1 1 | 111 45 | (-) 7327 | 0.012876 |
| 1 1 3 1 | 50 45 1 1 | 159 45 | (-) 7375 | -0.018985 |
| 1 1 3 1 | 52 45 1 1 | 161 45 | (-) 7377 | 0.013160 |
| 1 1 3 1 | 54 45 1 1 | 163 45 | (-) 7379 | 0.012356 |
| 1 1 3 1 | 55 45 1 1 | 164 45 | (-) 7380 | 0.006617 |
| 1 1 3 1 | 12 48 1 1 | 121 48 | (-) 7829 | -0.009288 |
| 1 1 3 1 | 17 48 1 1 | 126 48 | (-) 7834 | 0.007958 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.027574 |
| 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | 0.015104 |
| 1 1 3 1 | 29 32 1 2 | 138 87 | (-) 14242 | 0.008250 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.010440 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | -0.006310 |
| 4 2 1 1 | 15 25 3 1 | 47 25 | (-) 39915 | -0.016863 |
| 4 2 1 1 | 16 25 3 1 | 48 25 | (-) 39916 | 0.010475 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | -0.013909 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.020507 |
| 4 2 1 1 | 16 11 1 3 | 16 73 | (+) 45164 | 0.006437 |
| 4 2 1 1 | 16 11 1 3 | 16 73 | (-) 45164 | 0.012397 |
| 4 2 1 1 | 6 12 3 3 | 38 74 | (+) 45296 | -0.010938 |
| 4 2 1 1 | 7 12 3 3 | 39 74 | (+) 45297 | 0.006635 |
| 4 2 1 1 | 8 12 3 3 | 40 74 | (+) 45298 | 0.006367 |
| 3 2 2 1 | 6 19 1 2 | 54 50 | (-) 42672 | 0.006556 |
| 3 2 2 1 | 21 12 1 3 | 69 74 | (+) 45327 | 0.006703 |
| 3 2 2 1 | 21 12 1 3 | 69 74 | (-) 45327 | 0.008690 |
| 2 2 3 1 | 22 26 1 1 | 101 26 | (-) 40079 | -0.010434 |
| 2 2 3 1 | 23 26 1 1 | 102 26 | (-) 40080 | 0.007937 |
| 2 2 3 1 | 31 17 1 2 | 110 48 | (-) 42508 | 0.009861 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | 0.021515 |
| 2 2 3 1 | 16 10 1 3 | 95 72 | (+) 45133 | -0.009944 |
| 2 2 3 1 | 17 10 1 3 | 96 72 | (+) 45134 | -0.013606 |
| 2 2 3 1 | 19 10 1 3 | 98 72 | (+) 45136 | -0.011188 |
| 2 2 3 1 | 20 10 1 3 | 99 72 | (+) 45137 | 0.008786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.197534
Printed all double excitations greater than 0.006262
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 51976
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3869566593 10.5296263277
2 0.3987031874 10.8492656175
3 0.4326677174 11.7734874928
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.132226722802557
@@ 4 2 -124.120480194681448
@@ 4 3 -124.086515664683475
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.7169 %
Double Excitation Contribution : 28.2831 %
||T1||/||T2|| : 1.5924
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.530437 |
| 2 3 | 2 1 | 81 | | -0.230338 |
| 3 2 | 1 1 | 49 | | 0.530437 |
| 3 2 | 2 1 | 50 | | -0.230338 |
| 4 1 | 1 3 | 33 | | 0.172283 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.369195 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.194671 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.194671 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.169372
Printed all double excitations greater than 0.106364
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3834 %
Double Excitation Contribution : 6.6166 %
||T1||/||T2|| : 3.7568
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | -0.620610 |
| 2 3 | 2 1 | 81 | | 0.265544 |
| 3 2 | 1 1 | 49 | | 0.620610 |
| 3 2 | 2 1 | 50 | | -0.265544 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.011875 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.011875 |
| 4 2 2 1 | 15 1 1 1 | 108 1 | 108 | 0.011663 |
| 4 2 2 1 | 4 1 1 3 | 97 63 | 10265 | 0.024925 |
| 4 2 2 1 | 9 1 1 3 | 102 63 | 10270 | -0.014601 |
| 4 2 2 1 | 4 2 1 3 | 97 64 | 10429 | -0.014720 |
| 4 2 2 1 | 9 2 1 3 | 102 64 | 10434 | 0.010737 |
| 1 2 3 1 | 43 1 1 1 | 152 1 | 152 | 0.011663 |
| 1 2 3 1 | 40 1 1 3 | 149 63 | 10317 | -0.024925 |
| 1 2 3 1 | 41 1 1 3 | 150 63 | 10318 | -0.014601 |
| 1 2 3 1 | 40 2 1 3 | 149 64 | 10481 | 0.014720 |
| 1 2 3 1 | 41 2 1 3 | 150 64 | 10482 | 0.010737 |
| 3 1 1 2 | 1 1 3 1 | 63 94 | 15315 | 0.024925 |
| 3 1 1 2 | 2 1 3 1 | 64 94 | 15316 | -0.014720 |
| 3 1 1 2 | 1 2 3 1 | 63 95 | 15479 | 0.014601 |
| 3 1 1 2 | 2 2 3 1 | 64 95 | 15480 | -0.010737 |
| 3 1 1 2 | 1 4 1 1 | 1 97 | 15745 | -0.011663 |
| 3 1 1 2 | 1 20 3 1 | 63 113 | 18431 | 0.024925 |
| 3 1 1 2 | 2 20 3 1 | 64 113 | 18432 | -0.014720 |
| 3 1 1 2 | 1 25 3 1 | 63 118 | 19251 | -0.014601 |
| 3 1 1 2 | 2 25 3 1 | 64 118 | 19252 | 0.010737 |
| 3 1 1 2 | 1 31 1 1 | 1 124 | 20173 | 0.011663 |
| 4 1 1 1 | 11 45 1 2 | 11 100 | 37797 | 0.019538 |
| 4 1 1 1 | 16 45 1 2 | 16 100 | 37802 | 0.011791 |
| 4 1 1 1 | 7 46 1 2 | 7 101 | 37903 | -0.031884 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | 0.013452 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.030917 |
| 4 1 1 1 | 10 46 1 2 | 10 101 | 37906 | 0.016774 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | 37907 | 0.035600 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | 37910 | -0.025374 |
| 4 1 1 1 | 15 46 1 2 | 15 101 | 37911 | -0.010360 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | 38130 | 0.027879 |
| 4 1 1 1 | 16 48 1 2 | 16 103 | 38132 | -0.015175 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | 38134 | -0.015066 |
| 4 1 1 1 | 3 48 2 2 | 19 103 | 38135 | -0.013010 |
| 4 1 1 1 | 5 48 2 2 | 21 103 | 38137 | 0.010960 |
| 4 1 1 1 | 12 52 2 2 | 28 107 | 38584 | 0.012538 |
| 4 1 1 1 | 1 52 3 2 | 33 107 | 38589 | -0.011714 |
| 4 1 1 1 | 8 54 1 3 | 8 164 | 44834 | -0.019538 |
| 4 1 1 1 | 13 54 1 3 | 13 164 | 44839 | -0.011791 |
| 4 1 1 1 | 4 55 1 3 | 4 165 | 44940 | 0.031884 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | -0.013452 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | -0.030917 |
| 4 1 1 1 | 7 55 1 3 | 7 165 | 44943 | 0.016774 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | 44944 | -0.035600 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | 44947 | 0.025374 |
| 4 1 1 1 | 12 55 1 3 | 12 165 | 44948 | -0.010360 |
| 3 1 2 1 | 12 13 1 2 | 60 68 | 34326 | 0.016774 |
| 3 1 2 1 | 19 15 1 2 | 67 70 | 34553 | 0.010360 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | 37850 | -0.023461 |
| 3 1 2 1 | 19 45 1 2 | 67 100 | 37853 | 0.014894 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | 37855 | 0.032110 |
| 3 1 2 1 | 29 45 1 2 | 77 100 | 37863 | -0.011007 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.049544 |
| 3 1 2 1 | 15 46 1 2 | 63 101 | 37959 | 0.022719 |
| 3 1 2 1 | 16 46 1 2 | 64 101 | 37960 | 0.033355 |
| 3 1 2 1 | 18 46 1 2 | 66 101 | 37962 | 0.029959 |
| 3 1 2 1 | 19 46 1 2 | 67 101 | 37963 | -0.021387 |
| 3 1 2 1 | 23 46 1 2 | 71 101 | 37967 | -0.011876 |
| 3 1 2 1 | 24 46 1 2 | 72 101 | 37968 | -0.011681 |
| 3 1 2 1 | 26 47 1 2 | 74 102 | 38080 | -0.010685 |
| 3 1 2 1 | 28 47 1 2 | 76 102 | 38082 | -0.016255 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | 0.022061 |
| 3 1 2 1 | 22 48 1 2 | 70 103 | 38186 | -0.012505 |
| 3 1 2 1 | 23 48 1 2 | 71 103 | 38187 | -0.013837 |
| 3 1 2 1 | 25 48 1 2 | 73 103 | 38189 | -0.010982 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | 44887 | 0.023461 |
| 3 1 2 1 | 16 54 1 3 | 64 164 | 44890 | -0.014894 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | 44892 | -0.032110 |
| 3 1 2 1 | 26 54 1 3 | 74 164 | 44900 | 0.011007 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.049544 |
| 3 1 2 1 | 12 55 1 3 | 60 165 | 44996 | -0.022876 |
| 3 1 2 1 | 13 55 1 3 | 61 165 | 44997 | -0.028004 |
| 3 1 2 1 | 15 55 1 3 | 63 165 | 44999 | -0.022649 |
| 3 1 2 1 | 16 55 1 3 | 64 165 | 45000 | 0.018024 |
| 2 1 3 1 | 12 13 1 2 | 91 68 | 34357 | -0.016774 |
| 2 1 3 1 | 19 15 1 2 | 98 70 | 34584 | -0.010360 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.049544 |
| 2 1 3 1 | 15 46 1 2 | 94 101 | 37990 | 0.022876 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | 37991 | 0.028004 |
| 2 1 3 1 | 18 46 1 2 | 97 101 | 37993 | 0.022649 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | 37994 | -0.018024 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | 0.021905 |
| 2 1 3 1 | 22 48 1 2 | 101 103 | 38217 | -0.012505 |
| 2 1 3 1 | 23 48 1 2 | 102 103 | 38218 | -0.011538 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.049544 |
| 2 1 3 1 | 12 55 1 3 | 91 165 | 45027 | -0.022719 |
| 2 1 3 1 | 13 55 1 3 | 92 165 | 45028 | -0.033355 |
| 2 1 3 1 | 15 55 1 3 | 94 165 | 45030 | -0.029959 |
| 2 1 3 1 | 16 55 1 3 | 95 165 | 45031 | 0.021387 |
| 2 1 3 1 | 20 55 1 3 | 99 165 | 45035 | 0.011876 |
| 2 1 3 1 | 21 55 1 3 | 100 165 | 45036 | 0.011681 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | 45167 | -0.027879 |
| 4 2 1 2 | 13 2 1 1 | 13 167 | 45169 | 0.015175 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | 45171 | 0.015066 |
| 4 2 1 2 | 16 2 1 1 | 16 167 | 45172 | 0.013010 |
| 4 2 1 2 | 2 2 2 1 | 18 167 | 45174 | -0.010960 |
| 4 2 1 2 | 9 6 2 1 | 25 171 | 45621 | -0.012538 |
| 4 2 1 2 | 14 6 2 1 | 30 171 | 45626 | 0.011714 |
| 3 2 2 2 | 23 1 1 1 | 71 166 | 45117 | 0.010685 |
| 3 2 2 2 | 25 1 1 1 | 73 166 | 45119 | 0.016255 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | -0.021905 |
| 3 2 2 2 | 19 2 1 1 | 67 167 | 45223 | 0.012505 |
| 3 2 2 2 | 20 2 1 1 | 68 167 | 45224 | 0.011538 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | -0.022061 |
| 2 2 3 2 | 19 2 1 1 | 98 167 | 45254 | 0.012505 |
| 2 2 3 2 | 20 2 1 1 | 99 167 | 45255 | 0.013837 |
| 2 2 3 2 | 22 2 1 1 | 101 167 | 45257 | 0.010982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.193270
Printed all double excitations greater than 0.010289
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.7735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 38.1657 %
Double Excitation Contribution : 61.8343 %
||T1||/||T2|| : 0.7856
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.302190 |
| 2 3 | 2 1 | 81 | | -0.123992 |
| 3 2 | 1 1 | 49 | | 0.302190 |
| 3 2 | 2 1 | 50 | | -0.123992 |
| 4 1 | 1 3 | 33 | | -0.390320 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.604097 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.311505 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.311505 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.123557
Printed all double excitations greater than 0.157270
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 103842
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3837912812 10.4434920095
2 0.3871742490 10.5355472452
3 0.4292263713 11.6798437016
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.135392100848435
@@ 4 2 -124.132009133080331
@@ 4 3 -124.089957010794734
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.5960 %
Double Excitation Contribution (+/-): 0.6915 % / 11.7126 %
||T1||/||T2|| : 2.6574
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | -0.600626 |
| 2 3 | 2 1 | 81 | | 0.258984 |
| 3 2 | 1 1 | 49 | | 0.600626 |
| 3 2 | 2 1 | 50 | | -0.258984 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.241150 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.131266 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.131266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.187185
Printed all double excitations greater than 0.070439
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8308 %
Double Excitation Contribution (+/-): 0.5614 % / 1.6078 %
||T1||/||T2|| : 6.7157
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.631211 |
| 2 3 | 2 1 | 81 | | -0.271765 |
| 3 2 | 1 1 | 49 | | 0.631211 |
| 3 2 | 2 1 | 50 | | -0.271765 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 2 1 1 3 | 95 63 | (-) 10263 | -0.007048 |
| 4 2 2 1 | 3 1 1 3 | 96 63 | (-) 10264 | -0.009260 |
| 4 2 2 1 | 4 1 1 3 | 97 63 | (-) 10265 | 0.011920 |
| 4 2 2 1 | 9 1 1 3 | 102 63 | (-) 10270 | -0.007028 |
| 4 2 2 1 | 4 2 1 3 | 97 64 | (-) 10429 | -0.007085 |
| 1 2 3 1 | 43 1 1 1 | 152 1 | (-) 152 | -0.005901 |
| 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | 0.012382 |
| 1 2 3 1 | 41 1 1 3 | 150 63 | (-) 10318 | 0.007413 |
| 1 2 3 1 | 40 2 1 3 | 149 64 | (-) 10481 | -0.007240 |
| 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | -0.012382 |
| 3 1 1 2 | 2 1 3 1 | 64 94 | (-) 15316 | 0.007240 |
| 3 1 1 2 | 1 2 3 1 | 63 95 | (-) 15479 | -0.007413 |
| 3 1 1 2 | 1 4 1 1 | 1 97 | (-) 15745 | 0.005901 |
| 3 1 1 2 | 1 18 3 1 | 63 111 | (-) 18103 | 0.007048 |
| 3 1 1 2 | 1 19 3 1 | 63 112 | (-) 18267 | 0.009260 |
| 3 1 1 2 | 1 20 3 1 | 63 113 | (-) 18431 | 0.011920 |
| 3 1 1 2 | 2 20 3 1 | 64 113 | (-) 18432 | -0.007085 |
| 3 1 1 2 | 1 25 3 1 | 63 118 | (-) 19251 | -0.007028 |
| 4 1 1 1 | 11 45 1 2 | 11 100 | (+) 37797 | 0.006091 |
| 4 1 1 1 | 11 45 1 2 | 11 100 | (-) 37797 | -0.010034 |
| 4 1 1 1 | 16 45 1 2 | 16 100 | (-) 37802 | -0.006049 |
| 4 1 1 1 | 7 46 1 2 | 7 101 | (+) 37903 | -0.015041 |
| 4 1 1 1 | 7 46 1 2 | 7 101 | (-) 37903 | 0.016577 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | 0.009938 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | -0.006854 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | 0.020201 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | -0.015960 |
| 4 1 1 1 | 10 46 1 2 | 10 101 | (-) 37906 | -0.008205 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | (+) 37907 | 0.016950 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | (-) 37907 | -0.018283 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | -0.012764 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | 0.013071 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | (+) 38130 | 0.011313 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | (-) 38130 | -0.014432 |
| 4 1 1 1 | 16 48 1 2 | 16 103 | (+) 38132 | -0.010238 |
| 4 1 1 1 | 16 48 1 2 | 16 103 | (-) 38132 | 0.007958 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | (+) 38134 | -0.007746 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | (-) 38134 | 0.007869 |
| 4 1 1 1 | 3 48 2 2 | 19 103 | (-) 38135 | 0.006567 |
| 4 1 1 1 | 5 48 2 2 | 21 103 | (+) 38137 | 0.006134 |
| 4 1 1 1 | 12 52 2 2 | 28 107 | (-) 38584 | -0.006455 |
| 4 1 1 1 | 1 52 3 2 | 33 107 | (-) 38589 | 0.005948 |
| 4 1 1 1 | 8 54 1 3 | 8 164 | (+) 44834 | 0.006091 |
| 4 1 1 1 | 8 54 1 3 | 8 164 | (-) 44834 | -0.010034 |
| 4 1 1 1 | 13 54 1 3 | 13 164 | (-) 44839 | -0.006049 |
| 4 1 1 1 | 4 55 1 3 | 4 165 | (+) 44940 | -0.015041 |
| 4 1 1 1 | 4 55 1 3 | 4 165 | (-) 44940 | 0.016577 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | 0.009938 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | -0.006854 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | 0.020201 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | -0.015960 |
| 4 1 1 1 | 7 55 1 3 | 7 165 | (-) 44943 | 0.008205 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | (+) 44944 | 0.016950 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | (-) 44944 | -0.018283 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | -0.012764 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | 0.013071 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (+) 37850 | -0.008406 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | 0.012146 |
| 3 1 2 1 | 19 45 1 2 | 67 100 | (-) 37853 | -0.007744 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (+) 37855 | 0.012905 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | -0.016600 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.024178 |
| 3 1 2 1 | 15 46 1 2 | 63 101 | (-) 37959 | -0.010755 |
| 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | -0.016725 |
| 3 1 2 1 | 18 46 1 2 | 66 101 | (-) 37962 | -0.015466 |
| 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | 0.010856 |
| 3 1 2 1 | 23 46 1 2 | 71 101 | (-) 37967 | 0.006139 |
| 3 1 2 1 | 24 46 1 2 | 72 101 | (-) 37968 | 0.006063 |
| 3 1 2 1 | 28 47 1 2 | 76 102 | (+) 38082 | -0.006145 |
| 3 1 2 1 | 28 47 1 2 | 76 102 | (-) 38082 | 0.008504 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | -0.010453 |
| 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | 0.006851 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (+) 44887 | -0.008406 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | 0.012146 |
| 3 1 2 1 | 16 54 1 3 | 64 164 | (-) 44890 | -0.007744 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (+) 44892 | 0.012905 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | -0.016600 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.019441 |
| 3 1 2 1 | 12 55 1 3 | 60 165 | (-) 44996 | -0.009371 |
| 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | -0.013352 |
| 3 1 2 1 | 15 55 1 3 | 63 165 | (-) 44999 | -0.011274 |
| 3 1 2 1 | 16 55 1 3 | 64 165 | (-) 45000 | 0.008750 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.019441 |
| 2 1 3 1 | 15 46 1 2 | 94 101 | (-) 37990 | -0.009371 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | 0.009225 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | -0.013352 |
| 2 1 3 1 | 18 46 1 2 | 97 101 | (+) 37993 | 0.008552 |
| 2 1 3 1 | 18 46 1 2 | 97 101 | (-) 37993 | -0.011274 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | (+) 37994 | -0.007096 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | (-) 37994 | 0.008750 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | -0.009026 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.024178 |
| 2 1 3 1 | 12 55 1 3 | 91 165 | (-) 45027 | -0.010755 |
| 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | -0.016725 |
| 2 1 3 1 | 15 55 1 3 | 94 165 | (-) 45030 | -0.015466 |
| 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | 0.010856 |
| 2 1 3 1 | 20 55 1 3 | 99 165 | (-) 45035 | 0.006139 |
| 2 1 3 1 | 21 55 1 3 | 100 165 | (-) 45036 | 0.006063 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | (+) 45167 | 0.011313 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | (-) 45167 | -0.014432 |
| 4 2 1 2 | 13 2 1 1 | 13 167 | (+) 45169 | -0.010238 |
| 4 2 1 2 | 13 2 1 1 | 13 167 | (-) 45169 | 0.007958 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | (+) 45171 | -0.007746 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | (-) 45171 | 0.007869 |
| 4 2 1 2 | 16 2 1 1 | 16 167 | (-) 45172 | 0.006567 |
| 4 2 1 2 | 2 2 2 1 | 18 167 | (+) 45174 | 0.006134 |
| 4 2 1 2 | 9 6 2 1 | 25 171 | (-) 45621 | -0.006455 |
| 4 2 1 2 | 14 6 2 1 | 30 171 | (-) 45626 | 0.005948 |
| 3 2 2 2 | 25 1 1 1 | 73 166 | (+) 45119 | -0.006145 |
| 3 2 2 2 | 25 1 1 1 | 73 166 | (-) 45119 | 0.008504 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | -0.009026 |
| 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | -0.009225 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | -0.010453 |
| 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | 0.006851 |
| 2 2 3 2 | 8 8 1 1 | 87 173 | (+) 45903 | -0.008552 |
| 2 2 3 2 | 15 10 1 1 | 94 175 | (+) 46130 | 0.007096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.197819
Printed all double excitations greater than 0.005891
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.6798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 61.4582 %
Double Excitation Contribution (+/-): 0.8154 % / 37.7263 %
||T1||/||T2|| : 1.2628
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | -0.504251 |
| 2 3 | 2 1 | 81 | | 0.209581 |
| 3 2 | 1 1 | 49 | | 0.504251 |
| 3 2 | 2 1 | 50 | | -0.209581 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.460960 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.248348 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.248348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.156791
Printed all double excitations greater than 0.124164
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 227
Number of t2 amplitudes : 59043
Total number of amplitudes in ccsd : 59270
Iter. 1: Coupled cluster RSTAR energy : -124.5191833820611436
Iter. 1: Coupled cluster CC3 energy : -124.5338777512946251
Iter. 2: Coupled cluster CC3 energy : -124.5332651395975176
Iter. 3: Coupled cluster CC3 energy : -124.5338883372027396
Iter. 4: Coupled cluster CC3 energy : -124.5341296006452581
Iter. 5: Coupled cluster CC3 energy : -124.5341024726512984
Iter. 6: Coupled cluster CC3 energy : -124.5340959634535096
Iter. 7: Coupled cluster CC3 energy : -124.5340984504557582
Iter. 8: Coupled cluster CC3 energy : -124.5340975483855601
Iter. 9: Coupled cluster CC3 energy : -124.5340975030142232
Iter. 10: Coupled cluster CC3 energy : -124.5340974911711527
Iter. 11: Coupled cluster CC3 energy : -124.5340974539421666
Iter. 12: Coupled cluster CC3 energy : -124.5340974433305803
Iter. 13: Coupled cluster CC3 energy : -124.5340974394539018
CC3 energy converged to within 0.10D-07 is -124.534097439454
Final 2-norm of the CC vector function: 4.59937544D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1530112433
Total RSTAR energy: -124.5191833821
Total CC3 energy: -124.5340974395
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59270
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.386958
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3367212768 9.1626520340
2 0.3615745993 9.8389453408
3 0.3718181213 10.1176857551
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.197376162678921
@@ 1 2 -124.172522840200656
@@ 1 3 -124.162279318145579
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5702 %
Double Excitation Contribution : 6.4298 %
||T1||/||T2|| : 3.8148
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.816975 |
| 1 1 | 2 3 | 112 | | -0.450848 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | 0.087227 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.070469 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.051541 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | -0.053015 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | -0.053015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9442
Printed all single excitations greater than 0.193463
Printed all double excitations greater than 0.050714
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4738 %
Double Excitation Contribution : 9.5262 %
||T1||/||T2|| : 3.0818
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.447803 |
| 1 1 | 2 3 | 112 | | 0.816716 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.093487 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | 0.125132 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.125132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9527
Printed all single excitations greater than 0.190235
Printed all double excitations greater than 0.061729
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 58.2307 %
Double Excitation Contribution : 41.7693 %
||T1||/||T2|| : 1.1807
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 4 3 | 114 | | 0.227207 |
| 2 2 | 1 1 | 166 | | -0.461746 |
| 2 2 | 2 1 | 167 | | 0.207039 |
| 3 3 | 1 1 | 197 | | 0.461746 |
| 3 3 | 2 1 | 198 | | -0.207039 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | -0.282861 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | 0.291795 |
| 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | 0.282861 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | -0.291795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9456
Printed all single excitations greater than 0.152618
Printed all double excitations greater than 0.129258
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= 0.371818
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.336816 9.165226
2 0.361626 9.840344
3 0.371944 10.121114
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= 0.371944
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.336815 9.165210
2 0.361626 9.840335
3 0.371944 10.121098
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.162153926802972
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5817 %
Double Excitation Contribution : 6.4183 %
||T1||/||T2|| : 3.8184
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.816869 |
| 1 1 | 2 3 | 112 | | -0.451118 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | 0.087152 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.070443 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.051503 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | -0.052920 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | -0.052920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9442
Printed all single excitations greater than 0.193475
Printed all double excitations greater than 0.050669
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4828 %
Double Excitation Contribution : 9.5172 %
||T1||/||T2|| : 3.0834
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.448237 |
| 1 1 | 2 3 | 112 | | 0.816526 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.093442 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | 0.125082 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.125082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9527
Printed all single excitations greater than 0.190245
Printed all double excitations greater than 0.061700
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1211 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 58.3777 %
Double Excitation Contribution : 41.6223 %
||T1||/||T2|| : 1.1843
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 4 3 | 114 | | 0.227005 |
| 2 2 | 1 1 | 166 | | -0.462455 |
| 2 2 | 2 1 | 167 | | 0.207327 |
| 3 3 | 1 1 | 197 | | 0.462455 |
| 3 3 | 2 1 | 198 | | -0.207327 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | -0.282255 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | 0.291236 |
| 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | 0.282255 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | -0.291236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9456
Printed all single excitations greater than 0.152811
Printed all double excitations greater than 0.129031
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= 0.361626
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.336880 9.166976
2 0.361660 9.841256
Converged root to diff. -0.000034 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.172437935295235
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5909 %
Double Excitation Contribution : 6.4091 %
||T1||/||T2|| : 3.8214
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.816803 |
| 1 1 | 2 3 | 112 | | -0.451308 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | 0.087112 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.070434 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.051481 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | -0.052829 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | -0.052829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9443
Printed all single excitations greater than 0.193485
Printed all double excitations greater than 0.050633
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4874 %
Double Excitation Contribution : 9.5126 %
||T1||/||T2|| : 3.0842
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.448553 |
| 1 1 | 2 3 | 112 | | 0.816378 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.093422 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | 0.125056 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.125056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9527
Printed all single excitations greater than 0.190250
Printed all double excitations greater than 0.061685
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.336880
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.337030 9.171039
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.337030
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.337029 9.171021
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.197068617157868
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6107 %
Double Excitation Contribution : 6.3893 %
||T1||/||T2|| : 3.8277
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.816862 |
| 1 1 | 2 3 | 112 | | -0.451374 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | 0.087055 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.070435 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.051444 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | -0.052635 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | -0.052635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9443
Printed all single excitations greater than 0.193505
Printed all double excitations greater than 0.050554
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118313
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.374116
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2994480801 8.1483967589
2 0.3391538679 9.2288462061
3 0.3695309188 10.0554478093
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.234649359341049
@@ 1 2 -124.194943571540549
@@ 1 3 -124.164566520639383
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6620 %
Double Excitation Contribution (+/-): 0.2640 % / 1.0740 %
||T1||/||T2|| : 8.5870
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.851304 |
| 1 1 | 2 3 | 112 | | -0.311165 |
| 1 1 | 3 3 | 113 | | -0.334901 |
| 1 1 | 5 3 | 115 | | -0.203817 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.025410 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | -0.026612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.198657
Printed all double excitations greater than 0.023135
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8681 %
Double Excitation Contribution (+/-): 0.1575 % / 0.9744 %
||T1||/||T2|| : 9.3460
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.364478 |
| 1 1 | 2 3 | 112 | | 0.886802 |
| 1 1 | 6 3 | 116 | | -0.200830 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.031022 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.024645 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | -0.022852 |
| 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | 0.021633 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | (-) 27957 | -0.024803 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | (-) 41487 | -0.024803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.198865
Printed all double excitations greater than 0.021278
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6208 %
Double Excitation Contribution (+/-): 1.5425 % / 1.8367 %
||T1||/||T2|| : 5.3472
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.617835 |
| 2 2 | 2 1 | 167 | | -0.273523 |
| 3 3 | 1 1 | 197 | | 0.618067 |
| 3 3 | 2 1 | 198 | | -0.273626 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.060935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.196592
Printed all double excitations greater than 0.036765
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= 0.369531
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.299463 8.148793
2 0.339162 9.229060
3 0.369542 10.055753
Converged root to diff. -0.000011 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.164555305187719
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6620 %
Double Excitation Contribution (+/-): 0.2641 % / 1.0740 %
||T1||/||T2|| : 8.5870
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.851312 |
| 1 1 | 2 3 | 112 | | -0.311144 |
| 1 1 | 3 3 | 113 | | -0.334899 |
| 1 1 | 5 3 | 115 | | -0.203816 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.025409 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | -0.026612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.198657
Printed all double excitations greater than 0.023135
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8682 %
Double Excitation Contribution (+/-): 0.1575 % / 0.9743 %
||T1||/||T2|| : 9.3462
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.364454 |
| 1 1 | 2 3 | 112 | | 0.886814 |
| 1 1 | 6 3 | 116 | | -0.200830 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.031023 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.024645 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | -0.022853 |
| 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | 0.021634 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | (-) 27957 | -0.024802 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | (-) 41487 | -0.024802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.198865
Printed all double excitations greater than 0.021278
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6237 %
Double Excitation Contribution (+/-): 1.5407 % / 1.8356 %
||T1||/||T2|| : 5.3496
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.617853 |
| 2 2 | 2 1 | 167 | | -0.273530 |
| 3 3 | 1 1 | 197 | | 0.618081 |
| 3 3 | 2 1 | 198 | | -0.273631 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.060873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.196595
Printed all double excitations greater than 0.036749
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= 0.339162
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.299621 8.153111
2 0.339251 9.231488
Converged root to diff. -0.000089 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.194846482963698
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6679 %
Double Excitation Contribution (+/-): 0.2626 % / 1.0695 %
||T1||/||T2|| : 8.6064
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.851365 |
| 1 1 | 2 3 | 112 | | -0.310972 |
| 1 1 | 3 3 | 113 | | -0.335015 |
| 1 1 | 5 3 | 115 | | -0.203777 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.025370 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | -0.026594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.198663
Printed all double excitations greater than 0.023083
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2315 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8716 %
Double Excitation Contribution (+/-): 0.1566 % / 0.9718 %
||T1||/||T2|| : 9.3606
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.364248 |
| 1 1 | 2 3 | 112 | | 0.886895 |
| 1 1 | 6 3 | 116 | | -0.200857 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.030998 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.024650 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | -0.022845 |
| 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | 0.021632 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | (-) 27957 | -0.024779 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | (-) 41487 | -0.024779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.198868
Printed all double excitations greater than 0.021245
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.299621
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.299810 8.158255
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.299810
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.299810 8.158240
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.234287633790700
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6746 %
Double Excitation Contribution (+/-): 0.2609 % / 1.0644 %
||T1||/||T2|| : 8.6284
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.851341 |
| 1 1 | 2 3 | 112 | | -0.310867 |
| 1 1 | 3 3 | 113 | | -0.335242 |
| 1 1 | 5 3 | 115 | | -0.203758 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.025342 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | -0.026568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.198670
Printed all double excitations greater than 0.023025
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.505102
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2286782080 6.2226505796
2 0.3949808430 10.7479754740
3 0.4899585828 13.3324512423
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.305419231408138
@@ 2 2 -124.139116596471496
@@ 2 3 -124.044138856700897
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 : 93.7525 %
Double Excitation Contribution : 6.2475 %
||T1||/||T2|| : 3.8738
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.899515 |
| 2 1 | 2 3 | 64 | | -0.318442 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.074755 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.096369 |
| 2 1 1 1 | 22 32 3 2 | 84 87 | 14188 | -0.054579 |
| 4 3 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.054579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.193652
Printed all double excitations greater than 0.049990
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8483 %
Double Excitation Contribution : 9.1517 %
||T1||/||T2|| : 3.1507
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.326833 |
| 2 1 | 2 3 | 64 | | 0.867936 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.142186 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.139254 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.086874 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | 14414 | -0.066049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9548
Printed all single excitations greater than 0.190629
Printed all double excitations greater than 0.060504
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.4355 %
Double Excitation Contribution : 23.5645 %
||T1||/||T2|| : 1.8010
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 94 | | 0.227745 |
| 2 1 | 1 2 | 32 | | 0.743811 |
| 2 1 | 2 2 | 33 | | -0.314249 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.118658 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.122509 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.218880 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | 0.110845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8906
Printed all single excitations greater than 0.174855
Printed all double excitations greater than 0.097087
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= 0.489959
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.228725 6.223915
2 0.395046 10.749762
3 0.490120 13.336850
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= 0.490120
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.228724 6.223904
2 0.395046 10.749746
3 0.490119 13.336811
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -124.043978628039369
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7581 %
Double Excitation Contribution : 6.2419 %
||T1||/||T2|| : 3.8757
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.899507 |
| 2 1 | 2 3 | 64 | | -0.318527 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.074700 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.096347 |
| 2 1 1 1 | 22 32 3 2 | 84 87 | 14188 | -0.054571 |
| 4 3 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.054571 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.193657
Printed all double excitations greater than 0.049968
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8632 %
Double Excitation Contribution : 9.1368 %
||T1||/||T2|| : 3.1535
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.327009 |
| 2 1 | 2 3 | 64 | | 0.867963 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.142069 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.139206 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.086856 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | 14414 | -0.066035 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.190644
Printed all double excitations greater than 0.060454
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3368 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.5965 %
Double Excitation Contribution : 23.4035 %
||T1||/||T2|| : 1.8091
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 94 | | 0.229221 |
| 2 1 | 1 2 | 32 | | 0.744286 |
| 2 1 | 2 2 | 33 | | -0.314400 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.119056 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.121531 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.217357 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | 0.109889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8909
Printed all single excitations greater than 0.175039
Printed all double excitations greater than 0.096754
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= 0.395046
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.229001 6.231423
2 0.395435 10.760346
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= 0.395435
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.229000 6.231397
2 0.395434 10.760311
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -124.138663267765992
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7958 %
Double Excitation Contribution : 6.2042 %
||T1||/||T2|| : 3.8882
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.899475 |
| 2 1 | 2 3 | 64 | | -0.319092 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.074438 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.096156 |
| 2 1 1 1 | 22 32 3 2 | 84 87 | 14188 | -0.054479 |
| 4 3 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.054479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.193696
Printed all double excitations greater than 0.049816
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9596 %
Double Excitation Contribution : 9.0404 %
||T1||/||T2|| : 3.1720
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.328046 |
| 2 1 | 2 3 | 64 | | 0.868162 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.141470 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.138583 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.086708 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | 14414 | -0.065940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9552
Printed all single excitations greater than 0.190746
Printed all double excitations greater than 0.060134
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.229000
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.229432 6.243162
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.229432
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.229431 6.243138
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -124.304666350819161
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8535 %
Double Excitation Contribution : 6.1465 %
||T1||/||T2|| : 3.9076
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.899456 |
| 2 1 | 2 3 | 64 | | -0.319891 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.074036 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.095871 |
| 2 1 1 1 | 22 32 3 2 | 84 87 | 14188 | -0.054344 |
| 4 3 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.054344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.193756
Printed all double excitations greater than 0.049584
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.479242
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1273015700 3.4640519312
2 0.3878655923 10.5543596533
3 0.4660266885 12.6812312741
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.406795869476213
@@ 2 2 -124.146231847175301
@@ 2 3 -124.068070750908419
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3490 %
Double Excitation Contribution (+/-): 0.0969 % / 0.5541 %
||T1||/||T2|| : 12.3535
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.873065 |
| 2 1 | 2 3 | 64 | | -0.461617 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.026118 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.020881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.199348
Printed all double excitations greater than 0.016137
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4001 %
Double Excitation Contribution (+/-): 0.2226 % / 1.3773 %
||T1||/||T2|| : 7.8425
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.465081 |
| 2 1 | 2 3 | 64 | | 0.854191 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | 0.034286 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | -0.052551 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | 0.035584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.198394
Printed all double excitations greater than 0.025297
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1835 %
Double Excitation Contribution (+/-): 2.1905 % / 6.6260 %
||T1||/||T2|| : 3.2160
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.842157 |
| 2 1 | 2 2 | 33 | | -0.405474 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | 0.092461 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.110383 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.115978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9528
Printed all single excitations greater than 0.190980
Printed all double excitations greater than 0.059385
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= 0.466027
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.127318 3.464509
2 0.387916 10.555742
3 0.466196 12.685832
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= 0.466196
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.127318 3.464505
2 0.387916 10.555731
3 0.466196 12.685844
Converged root to diff. -0.000000 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -124.067901244513251
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3493 %
Double Excitation Contribution (+/-): 0.0968 % / 0.5538 %
||T1||/||T2|| : 12.3568
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.873046 |
| 2 1 | 2 3 | 64 | | -0.461654 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.026119 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.020884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.199348
Printed all double excitations greater than 0.016133
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5557 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4022 %
Double Excitation Contribution (+/-): 0.2220 % / 1.3758 %
||T1||/||T2|| : 7.8477
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.465179 |
| 2 1 | 2 3 | 64 | | 0.854144 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | 0.034239 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | -0.052550 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | 0.035585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.198396
Printed all double excitations greater than 0.025281
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3670 %
Double Excitation Contribution (+/-): 2.1387 % / 6.4943 %
||T1||/||T2|| : 3.2532
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.842971 |
| 2 1 | 2 2 | 33 | | -0.405879 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | 0.090715 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.108720 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.113879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.191172
Printed all double excitations greater than 0.058764
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= 0.387916
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.127437 3.467743
2 0.388239 10.564508
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= 0.388239
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.127437 3.467736
2 0.388238 10.564489
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -124.145859586516409
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3537 %
Double Excitation Contribution (+/-): 0.0960 % / 0.5503 %
||T1||/||T2|| : 12.3986
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.872929 |
| 2 1 | 2 3 | 64 | | -0.461897 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.026049 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.020850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.199353
Printed all double excitations greater than 0.016079
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4190 %
Double Excitation Contribution (+/-): 0.2187 % / 1.3623 %
||T1||/||T2|| : 7.8898
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.465735 |
| 2 1 | 2 3 | 64 | | 0.853894 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | 0.033719 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | -0.052439 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | 0.035553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.198413
Printed all double excitations greater than 0.025148
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.127437
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.127777 3.476984
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.127777
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.127777 3.476978
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -124.406320840305398
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3663 %
Double Excitation Contribution (+/-): 0.0938 % / 0.5398 %
||T1||/||T2|| : 12.5224
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.872606 |
| 2 1 | 2 3 | 64 | | -0.462565 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.025836 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.020733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.199365
Printed all double excitations greater than 0.015921
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.505102
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2286782080 6.2226505796
2 0.3949808430 10.7479754740
3 0.4899585828 13.3324512423
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.305419231408138
@@ 3 2 -124.139116596471723
@@ 3 3 -124.044138856700911
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 : 93.7525 %
Double Excitation Contribution : 6.2475 %
||T1||/||T2|| : 3.8738
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.899515 |
| 3 1 | 2 3 | 64 | | -0.318442 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.074755 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.096369 |
| 3 1 1 1 | 22 32 3 2 | 84 87 | 14188 | 0.054579 |
| 4 2 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.054579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.193652
Printed all double excitations greater than 0.049990
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8483 %
Double Excitation Contribution : 9.1517 %
||T1||/||T2|| : 3.1507
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.326833 |
| 3 1 | 2 3 | 64 | | 0.867936 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.142186 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.139254 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.086874 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | 14414 | -0.066049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9548
Printed all single excitations greater than 0.190629
Printed all double excitations greater than 0.060504
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.4355 %
Double Excitation Contribution : 23.5645 %
||T1||/||T2|| : 1.8010
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 110 | | 0.227745 |
| 3 1 | 1 2 | 32 | | 0.743811 |
| 3 1 | 2 2 | 33 | | -0.314249 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.118658 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.218880 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.122509 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | 0.110845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8906
Printed all single excitations greater than 0.174855
Printed all double excitations greater than 0.097087
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= 0.489959
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.228725 6.223915
2 0.395046 10.749762
3 0.490120 13.336850
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= 0.490120
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.228724 6.223904
2 0.395046 10.749746
3 0.490119 13.336811
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -124.043978628039369
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7581 %
Double Excitation Contribution : 6.2419 %
||T1||/||T2|| : 3.8757
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.899507 |
| 3 1 | 2 3 | 64 | | -0.318527 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.074700 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.096347 |
| 3 1 1 1 | 22 32 3 2 | 84 87 | 14188 | 0.054571 |
| 4 2 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.054571 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.193657
Printed all double excitations greater than 0.049968
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8632 %
Double Excitation Contribution : 9.1368 %
||T1||/||T2|| : 3.1535
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.327009 |
| 3 1 | 2 3 | 64 | | 0.867963 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.142069 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.139206 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.086856 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | 14414 | -0.066035 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.190644
Printed all double excitations greater than 0.060454
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3368 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.5965 %
Double Excitation Contribution : 23.4035 %
||T1||/||T2|| : 1.8091
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 110 | | 0.229221 |
| 3 1 | 1 2 | 32 | | 0.744286 |
| 3 1 | 2 2 | 33 | | -0.314400 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.119056 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.217357 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.121531 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | 0.109889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8909
Printed all single excitations greater than 0.175039
Printed all double excitations greater than 0.096754
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= 0.395046
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.229001 6.231423
2 0.395435 10.760346
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= 0.395435
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.229000 6.231397
2 0.395434 10.760311
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -124.138663267766233
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7958 %
Double Excitation Contribution : 6.2042 %
||T1||/||T2|| : 3.8882
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.899475 |
| 3 1 | 2 3 | 64 | | -0.319092 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.074438 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.096156 |
| 3 1 1 1 | 22 32 3 2 | 84 87 | 14188 | 0.054479 |
| 4 2 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.054479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.193696
Printed all double excitations greater than 0.049816
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9596 %
Double Excitation Contribution : 9.0404 %
||T1||/||T2|| : 3.1720
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.328046 |
| 3 1 | 2 3 | 64 | | 0.868162 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.141470 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.138583 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.086708 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | 14414 | -0.065940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9552
Printed all single excitations greater than 0.190746
Printed all double excitations greater than 0.060134
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.229000
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.229432 6.243162
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.229432
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.229431 6.243138
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -124.304666350819147
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8535 %
Double Excitation Contribution : 6.1465 %
||T1||/||T2|| : 3.9076
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.899456 |
| 3 1 | 2 3 | 64 | | -0.319891 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.074036 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.095871 |
| 3 1 1 1 | 22 32 3 2 | 84 87 | 14188 | 0.054344 |
| 4 2 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.054344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.193756
Printed all double excitations greater than 0.049584
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.479242
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1273015700 3.4640519312
2 0.3878655923 10.5543596533
3 0.4660266885 12.6812312741
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.406795869476213
@@ 3 2 -124.146231847175542
@@ 3 3 -124.068070750908404
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3490 %
Double Excitation Contribution (+/-): 0.0969 % / 0.5541 %
||T1||/||T2|| : 12.3535
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.873065 |
| 3 1 | 2 3 | 64 | | -0.461617 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.026118 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.020881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.199348
Printed all double excitations greater than 0.016137
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4001 %
Double Excitation Contribution (+/-): 0.2226 % / 1.3773 %
||T1||/||T2|| : 7.8425
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.465081 |
| 3 1 | 2 3 | 64 | | 0.854191 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.034286 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | -0.052551 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | 0.035584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.198394
Printed all double excitations greater than 0.025297
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1835 %
Double Excitation Contribution (+/-): 2.1905 % / 6.6260 %
||T1||/||T2|| : 3.2160
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.842157 |
| 3 1 | 2 2 | 33 | | -0.405474 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.110383 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | -0.092461 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.115978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9528
Printed all single excitations greater than 0.190980
Printed all double excitations greater than 0.059385
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= 0.466027
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.127318 3.464509
2 0.387916 10.555742
3 0.466196 12.685832
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= 0.466196
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.127318 3.464505
2 0.387916 10.555731
3 0.466196 12.685844
Converged root to diff. -0.000000 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -124.067901244513251
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3493 %
Double Excitation Contribution (+/-): 0.0968 % / 0.5538 %
||T1||/||T2|| : 12.3568
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.873046 |
| 3 1 | 2 3 | 64 | | -0.461654 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.026119 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.020884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.199348
Printed all double excitations greater than 0.016133
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5557 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4022 %
Double Excitation Contribution (+/-): 0.2220 % / 1.3758 %
||T1||/||T2|| : 7.8477
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.465179 |
| 3 1 | 2 3 | 64 | | 0.854144 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.034239 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | -0.052550 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | 0.035585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.198396
Printed all double excitations greater than 0.025281
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3670 %
Double Excitation Contribution (+/-): 2.1387 % / 6.4943 %
||T1||/||T2|| : 3.2532
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.842971 |
| 3 1 | 2 2 | 33 | | -0.405879 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.108720 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | -0.090715 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.113879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.191172
Printed all double excitations greater than 0.058764
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= 0.387916
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.127437 3.467743
2 0.388239 10.564508
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= 0.388239
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.127437 3.467736
2 0.388238 10.564489
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -124.145859586516650
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3537 %
Double Excitation Contribution (+/-): 0.0960 % / 0.5503 %
||T1||/||T2|| : 12.3986
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.872929 |
| 3 1 | 2 3 | 64 | | -0.461897 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.026049 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.020850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.199353
Printed all double excitations greater than 0.016079
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4190 %
Double Excitation Contribution (+/-): 0.2187 % / 1.3623 %
||T1||/||T2|| : 7.8898
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.465735 |
| 3 1 | 2 3 | 64 | | 0.853894 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.033719 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | -0.052439 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | 0.035553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.198413
Printed all double excitations greater than 0.025148
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.127437
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.127777 3.476984
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.127777
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.127777 3.476978
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -124.406320840305398
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3663 %
Double Excitation Contribution (+/-): 0.0938 % / 0.5398 %
||T1||/||T2|| : 12.5224
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.872606 |
| 3 1 | 2 3 | 64 | | -0.462565 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.025836 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.020733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.199365
Printed all double excitations greater than 0.015921
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 51976
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.432668
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3714245429 10.1069759430
2 0.3899996946 10.6124315329
3 0.4083080078 11.1106260762
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.162672896511751
@@ 4 2 -124.144097744804697
@@ 4 3 -124.125789431655960
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 49.0418 %
Double Excitation Contribution : 50.9582 %
||T1||/||T2|| : 0.9810
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.423361 |
| 2 3 | 2 1 | 81 | | -0.189928 |
| 3 2 | 1 1 | 49 | | 0.423361 |
| 3 2 | 2 1 | 50 | | -0.189928 |
| 4 1 | 1 3 | 33 | | 0.210027 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.524594 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.270390 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.270390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9466
Printed all single excitations greater than 0.140060
Printed all double excitations greater than 0.142770
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8988 %
Double Excitation Contribution : 11.1012 %
||T1||/||T2|| : 2.8298
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | -0.602370 |
| 2 3 | 2 1 | 81 | | 0.266618 |
| 3 2 | 1 1 | 49 | | 0.602370 |
| 3 2 | 2 1 | 50 | | -0.266618 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.075935 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.075935 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.075935 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.075935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9439
Printed all single excitations greater than 0.188572
Printed all double excitations greater than 0.066637
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 50.6533 %
Double Excitation Contribution : 49.3467 %
||T1||/||T2|| : 1.0132
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.422130 |
| 2 3 | 2 1 | 81 | | -0.185161 |
| 3 2 | 1 1 | 49 | | 0.422130 |
| 3 2 | 2 1 | 50 | | -0.185161 |
| 4 1 | 1 3 | 33 | | -0.256713 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.517004 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.260806 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.260806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9456
Printed all single excitations greater than 0.142342
Printed all double excitations greater than 0.140494
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= 0.408308
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.371636 10.112717
2 0.390110 10.615436
3 0.408517 11.116311
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= 0.408517
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.371634 10.112674
2 0.390109 10.615419
3 0.408515 11.116267
Converged root to diff. 0.000002 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -124.125582142024726
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 49.2959 %
Double Excitation Contribution : 50.7041 %
||T1||/||T2|| : 0.9860
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.424665 |
| 2 3 | 2 1 | 81 | | -0.190480 |
| 3 2 | 1 1 | 49 | | 0.424665 |
| 3 2 | 2 1 | 50 | | -0.190480 |
| 4 1 | 1 3 | 33 | | 0.209718 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.523049 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.269694 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.269694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9467
Printed all single excitations greater than 0.140422
Printed all double excitations greater than 0.142414
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9648 %
Double Excitation Contribution : 11.0352 %
||T1||/||T2|| : 2.8394
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | -0.602619 |
| 2 3 | 2 1 | 81 | | 0.266657 |
| 3 2 | 1 1 | 49 | | 0.602619 |
| 3 2 | 2 1 | 50 | | -0.266657 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.075545 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.075545 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.075545 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.075545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9441
Printed all single excitations greater than 0.188642
Printed all double excitations greater than 0.066439
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 50.5306 %
Double Excitation Contribution : 49.4694 %
||T1||/||T2|| : 1.0107
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.421287 |
| 2 3 | 2 1 | 81 | | -0.184717 |
| 3 2 | 1 1 | 49 | | 0.421287 |
| 3 2 | 2 1 | 50 | | -0.184717 |
| 4 1 | 1 3 | 33 | | -0.257732 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.518078 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.261461 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.261461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9459
Printed all single excitations greater than 0.142170
Printed all double excitations greater than 0.140669
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= 0.390109
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.371791 10.116938
2 0.390187 10.617533
Converged root to diff. -0.000078 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.143910281032404
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 49.4865 %
Double Excitation Contribution : 50.5135 %
||T1||/||T2|| : 0.9898
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.425630 |
| 2 3 | 2 1 | 81 | | -0.190859 |
| 3 2 | 1 1 | 49 | | 0.425630 |
| 3 2 | 2 1 | 50 | | -0.190859 |
| 4 1 | 1 3 | 33 | | 0.209601 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.521884 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.269174 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.269174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9468
Printed all single excitations greater than 0.140693
Printed all double excitations greater than 0.142146
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0115 %
Double Excitation Contribution : 10.9885 %
||T1||/||T2|| : 2.8461
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | -0.602797 |
| 2 3 | 2 1 | 81 | | 0.266681 |
| 3 2 | 1 1 | 49 | | 0.602797 |
| 3 2 | 2 1 | 50 | | -0.266681 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.075259 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.075259 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.075259 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.075259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9443
Printed all single excitations greater than 0.188692
Printed all double excitations greater than 0.066298
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.371791
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.371943 10.121097
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.371943
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.371942 10.121067
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.162155076575615
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1211 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 49.6746 %
Double Excitation Contribution : 50.3254 %
||T1||/||T2|| : 0.9935
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.426592 |
| 2 3 | 2 1 | 81 | | -0.191247 |
| 3 2 | 1 1 | 49 | | 0.426592 |
| 3 2 | 2 1 | 50 | | -0.191247 |
| 4 1 | 1 3 | 33 | | 0.209408 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.520737 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.268655 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.268655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9468
Printed all single excitations greater than 0.140960
Printed all double excitations greater than 0.141881
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 103842
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.429226
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3619544026 9.8492803144
2 0.3804843033 10.3535045643
3 0.4013540081 10.9213981179
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.172143036898817
@@ 4 2 -124.153613136104795
@@ 4 3 -124.132743431378913
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 59.8274 %
Double Excitation Contribution (+/-): 1.6605 % / 38.5121 %
||T1||/||T2|| : 1.2204
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | -0.494181 |
| 2 3 | 2 1 | 81 | | 0.219657 |
| 3 2 | 1 1 | 49 | | 0.494181 |
| 3 2 | 2 1 | 50 | | -0.219657 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.461008 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.247641 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.247641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.154696
Printed all double excitations greater than 0.126764
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3094 %
Double Excitation Contribution (+/-): 0.9222 % / 2.7684 %
||T1||/||T2|| : 5.1084
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.623420 |
| 2 3 | 2 1 | 81 | | -0.275973 |
| 3 2 | 1 1 | 49 | | 0.623420 |
| 3 2 | 2 1 | 50 | | -0.275973 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 2 1 1 3 | 95 63 | (-) 10263 | -0.009915 |
| 4 2 2 1 | 3 1 1 3 | 96 63 | (-) 10264 | -0.011688 |
| 4 2 2 1 | 4 1 1 3 | 97 63 | (-) 10265 | 0.015088 |
| 4 2 2 1 | 9 1 1 3 | 102 63 | (-) 10270 | -0.008220 |
| 4 2 2 1 | 4 2 1 3 | 97 64 | (-) 10429 | -0.008904 |
| 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | 0.015955 |
| 1 2 3 1 | 41 1 1 3 | 150 63 | (-) 10318 | 0.008718 |
| 1 2 3 1 | 40 2 1 3 | 149 64 | (-) 10481 | -0.009229 |
| 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | -0.015955 |
| 3 1 1 2 | 2 1 3 1 | 64 94 | (-) 15316 | 0.009229 |
| 3 1 1 2 | 1 2 3 1 | 63 95 | (-) 15479 | -0.008718 |
| 3 1 1 2 | 1 18 3 1 | 63 111 | (-) 18103 | 0.009915 |
| 3 1 1 2 | 1 19 3 1 | 63 112 | (-) 18267 | 0.011688 |
| 3 1 1 2 | 1 20 3 1 | 63 113 | (-) 18431 | 0.015088 |
| 3 1 1 2 | 2 20 3 1 | 64 113 | (-) 18432 | -0.008904 |
| 3 1 1 2 | 1 25 3 1 | 63 118 | (-) 19251 | -0.008220 |
| 4 1 1 1 | 11 45 1 2 | 11 100 | (-) 37797 | -0.011069 |
| 4 1 1 1 | 7 46 1 2 | 7 101 | (+) 37903 | -0.021334 |
| 4 1 1 1 | 7 46 1 2 | 7 101 | (-) 37903 | 0.025427 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | 0.013974 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | -0.010246 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | 0.026365 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | -0.021705 |
| 4 1 1 1 | 10 46 1 2 | 10 101 | (-) 37906 | -0.010864 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | (+) 37907 | 0.021643 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | (-) 37907 | -0.023667 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | -0.015504 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | 0.015824 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | (+) 38130 | 0.015962 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | (-) 38130 | -0.021288 |
| 4 1 1 1 | 16 48 1 2 | 16 103 | (+) 38132 | -0.013584 |
| 4 1 1 1 | 16 48 1 2 | 16 103 | (-) 38132 | 0.011208 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | (+) 38134 | -0.010244 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | (-) 38134 | 0.010690 |
| 4 1 1 1 | 3 48 2 2 | 19 103 | (-) 38135 | 0.007759 |
| 4 1 1 1 | 5 48 2 2 | 21 103 | (+) 38137 | 0.007740 |
| 4 1 1 1 | 12 52 2 2 | 28 107 | (-) 38584 | -0.008968 |
| 4 1 1 1 | 8 54 1 3 | 8 164 | (-) 44834 | -0.011069 |
| 4 1 1 1 | 4 55 1 3 | 4 165 | (+) 44940 | -0.021334 |
| 4 1 1 1 | 4 55 1 3 | 4 165 | (-) 44940 | 0.025427 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | 0.013974 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | -0.010246 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | 0.026365 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | -0.021705 |
| 4 1 1 1 | 7 55 1 3 | 7 165 | (-) 44943 | 0.010864 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | (+) 44944 | 0.021643 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | (-) 44944 | -0.023667 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | -0.015504 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | 0.015824 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (+) 37850 | -0.011858 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | 0.015843 |
| 3 1 2 1 | 19 45 1 2 | 67 100 | (+) 37853 | 0.007689 |
| 3 1 2 1 | 19 45 1 2 | 67 100 | (-) 37853 | -0.009846 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (+) 37855 | 0.015775 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | -0.019690 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.038022 |
| 3 1 2 1 | 15 46 1 2 | 63 101 | (-) 37959 | -0.017425 |
| 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | -0.021097 |
| 3 1 2 1 | 18 46 1 2 | 66 101 | (-) 37962 | -0.017867 |
| 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | 0.012162 |
| 3 1 2 1 | 28 47 1 2 | 76 102 | (+) 38082 | -0.007852 |
| 3 1 2 1 | 28 47 1 2 | 76 102 | (-) 38082 | 0.010416 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | -0.017326 |
| 3 1 2 1 | 22 48 1 2 | 70 103 | (-) 38186 | 0.009170 |
| 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | 0.009087 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (+) 44887 | -0.011858 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | 0.015843 |
| 3 1 2 1 | 16 54 1 3 | 64 164 | (+) 44890 | 0.007689 |
| 3 1 2 1 | 16 54 1 3 | 64 164 | (-) 44890 | -0.009846 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (+) 44892 | 0.015775 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | -0.019690 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.032747 |
| 3 1 2 1 | 12 55 1 3 | 60 165 | (-) 44996 | -0.016007 |
| 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | -0.017465 |
| 3 1 2 1 | 15 55 1 3 | 63 165 | (-) 44999 | -0.013274 |
| 3 1 2 1 | 16 55 1 3 | 64 165 | (-) 45000 | 0.009997 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.032747 |
| 2 1 3 1 | 15 46 1 2 | 94 101 | (-) 37990 | -0.016007 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | 0.013160 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | -0.017465 |
| 2 1 3 1 | 18 46 1 2 | 97 101 | (+) 37993 | 0.010353 |
| 2 1 3 1 | 18 46 1 2 | 97 101 | (-) 37993 | -0.013274 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | (+) 37994 | -0.008607 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | (-) 37994 | 0.009997 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | -0.015769 |
| 2 1 3 1 | 22 48 1 2 | 101 103 | (-) 38217 | 0.009545 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.038022 |
| 2 1 3 1 | 12 55 1 3 | 91 165 | (-) 45027 | -0.017425 |
| 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | -0.021097 |
| 2 1 3 1 | 15 55 1 3 | 94 165 | (-) 45030 | -0.017867 |
| 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | 0.012162 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | (+) 45167 | 0.015962 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | (-) 45167 | -0.021288 |
| 4 2 1 2 | 13 2 1 1 | 13 167 | (+) 45169 | -0.013584 |
| 4 2 1 2 | 13 2 1 1 | 13 167 | (-) 45169 | 0.011208 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | (+) 45171 | -0.010244 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | (-) 45171 | 0.010690 |
| 4 2 1 2 | 16 2 1 1 | 16 167 | (-) 45172 | 0.007759 |
| 4 2 1 2 | 2 2 2 1 | 18 167 | (+) 45174 | 0.007740 |
| 4 2 1 2 | 9 6 2 1 | 25 171 | (-) 45621 | -0.008968 |
| 3 2 2 2 | 25 1 1 1 | 73 166 | (+) 45119 | -0.007852 |
| 3 2 2 2 | 25 1 1 1 | 73 166 | (-) 45119 | 0.010416 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | -0.015769 |
| 3 2 2 2 | 19 2 1 1 | 67 167 | (-) 45223 | 0.009545 |
| 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | -0.013160 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | -0.017326 |
| 2 2 3 2 | 19 2 1 1 | 98 167 | (-) 45254 | 0.009170 |
| 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | 0.009087 |
| 2 2 3 2 | 8 8 1 1 | 87 173 | (+) 45903 | -0.010353 |
| 2 2 3 2 | 15 10 1 1 | 94 175 | (+) 46130 | 0.008607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.196275
Printed all double excitations greater than 0.007684
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.1067 %
Double Excitation Contribution (+/-): 1.0866 % / 12.8068 %
||T1||/||T2|| : 2.4895
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | -0.593015 |
| 2 3 | 2 1 | 81 | | 0.260185 |
| 3 2 | 1 1 | 49 | | 0.593015 |
| 3 2 | 2 1 | 50 | | -0.260185 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.237200 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.126064 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.126064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.185587
Printed all double excitations greater than 0.074548
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= 0.401354
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.362295 9.858544
2 0.380575 10.355973
3 0.401588 10.927776
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= 0.401588
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.362293 9.858487
2 0.380576 10.356013
3 0.401588 10.927769
Converged root to diff. 0.000000 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -124.132509323365653
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 60.2799 %
Double Excitation Contribution (+/-): 1.6419 % / 38.0782 %
||T1||/||T2|| : 1.2319
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | -0.496054 |
| 2 3 | 2 1 | 81 | | 0.220460 |
| 3 2 | 1 1 | 49 | | 0.496054 |
| 3 2 | 2 1 | 50 | | -0.220460 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.458271 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.246241 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.246241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.155280
Printed all double excitations greater than 0.126048
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3346 %
Double Excitation Contribution (+/-): 0.9169 % / 2.7486 %
||T1||/||T2|| : 5.1266
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.623526 |
| 2 3 | 2 1 | 81 | | -0.275956 |
| 3 2 | 1 1 | 49 | | 0.623526 |
| 3 2 | 2 1 | 50 | | -0.275956 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 2 1 1 3 | 95 63 | (-) 10263 | -0.009876 |
| 4 2 2 1 | 3 1 1 3 | 96 63 | (-) 10264 | -0.011660 |
| 4 2 2 1 | 4 1 1 3 | 97 63 | (-) 10265 | 0.015051 |
| 4 2 2 1 | 9 1 1 3 | 102 63 | (-) 10270 | -0.008206 |
| 4 2 2 1 | 4 2 1 3 | 97 64 | (-) 10429 | -0.008884 |
| 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | 0.015910 |
| 1 2 3 1 | 41 1 1 3 | 150 63 | (-) 10318 | 0.008704 |
| 1 2 3 1 | 40 2 1 3 | 149 64 | (-) 10481 | -0.009205 |
| 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | -0.015910 |
| 3 1 1 2 | 2 1 3 1 | 64 94 | (-) 15316 | 0.009205 |
| 3 1 1 2 | 1 2 3 1 | 63 95 | (-) 15479 | -0.008704 |
| 3 1 1 2 | 1 18 3 1 | 63 111 | (-) 18103 | 0.009876 |
| 3 1 1 2 | 1 19 3 1 | 63 112 | (-) 18267 | 0.011660 |
| 3 1 1 2 | 1 20 3 1 | 63 113 | (-) 18431 | 0.015051 |
| 3 1 1 2 | 2 20 3 1 | 64 113 | (-) 18432 | -0.008884 |
| 3 1 1 2 | 1 25 3 1 | 63 118 | (-) 19251 | -0.008206 |
| 4 1 1 1 | 11 45 1 2 | 11 100 | (-) 37797 | -0.011061 |
| 4 1 1 1 | 7 46 1 2 | 7 101 | (+) 37903 | -0.021228 |
| 4 1 1 1 | 7 46 1 2 | 7 101 | (-) 37903 | 0.025303 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | 0.013913 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | -0.010199 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | 0.026279 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | -0.021627 |
| 4 1 1 1 | 10 46 1 2 | 10 101 | (-) 37906 | -0.010831 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | (+) 37907 | 0.021585 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | (-) 37907 | -0.023606 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | -0.015476 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | 0.015797 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | (+) 38130 | 0.015891 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | (-) 38130 | -0.021196 |
| 4 1 1 1 | 16 48 1 2 | 16 103 | (+) 38132 | -0.013540 |
| 4 1 1 1 | 16 48 1 2 | 16 103 | (-) 38132 | 0.011165 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | (+) 38134 | -0.010215 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | (-) 38134 | 0.010660 |
| 4 1 1 1 | 3 48 2 2 | 19 103 | (-) 38135 | 0.007743 |
| 4 1 1 1 | 5 48 2 2 | 21 103 | (+) 38137 | 0.007724 |
| 4 1 1 1 | 12 52 2 2 | 28 107 | (-) 38584 | -0.008937 |
| 4 1 1 1 | 8 54 1 3 | 8 164 | (-) 44834 | -0.011061 |
| 4 1 1 1 | 4 55 1 3 | 4 165 | (+) 44940 | -0.021228 |
| 4 1 1 1 | 4 55 1 3 | 4 165 | (-) 44940 | 0.025303 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | 0.013913 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | -0.010199 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | 0.026279 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | -0.021627 |
| 4 1 1 1 | 7 55 1 3 | 7 165 | (-) 44943 | 0.010831 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | (+) 44944 | 0.021585 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | (-) 44944 | -0.023606 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | -0.015476 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | 0.015797 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (+) 37850 | -0.011807 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | 0.015794 |
| 3 1 2 1 | 19 45 1 2 | 67 100 | (+) 37853 | 0.007665 |
| 3 1 2 1 | 19 45 1 2 | 67 100 | (-) 37853 | -0.009821 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (+) 37855 | 0.015745 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | -0.019660 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.037777 |
| 3 1 2 1 | 15 46 1 2 | 63 101 | (-) 37959 | -0.017312 |
| 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | -0.021033 |
| 3 1 2 1 | 18 46 1 2 | 66 101 | (-) 37962 | -0.017842 |
| 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | 0.012145 |
| 3 1 2 1 | 28 47 1 2 | 76 102 | (+) 38082 | -0.007835 |
| 3 1 2 1 | 28 47 1 2 | 76 102 | (-) 38082 | 0.010399 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | -0.017211 |
| 3 1 2 1 | 22 48 1 2 | 70 103 | (-) 38186 | 0.009116 |
| 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | 0.009057 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (+) 44887 | -0.011807 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | 0.015794 |
| 3 1 2 1 | 16 54 1 3 | 64 164 | (+) 44890 | 0.007665 |
| 3 1 2 1 | 16 54 1 3 | 64 164 | (-) 44890 | -0.009821 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (+) 44892 | 0.015745 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | -0.019660 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.032498 |
| 3 1 2 1 | 12 55 1 3 | 60 165 | (-) 44996 | -0.015891 |
| 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | -0.017407 |
| 3 1 2 1 | 15 55 1 3 | 63 165 | (-) 44999 | -0.013255 |
| 3 1 2 1 | 16 55 1 3 | 64 165 | (-) 45000 | 0.009982 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.032498 |
| 2 1 3 1 | 15 46 1 2 | 94 101 | (-) 37990 | -0.015891 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | 0.013106 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | -0.017407 |
| 2 1 3 1 | 18 46 1 2 | 97 101 | (+) 37993 | 0.010336 |
| 2 1 3 1 | 18 46 1 2 | 97 101 | (-) 37993 | -0.013255 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | (+) 37994 | -0.008594 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | (-) 37994 | 0.009982 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | -0.015651 |
| 2 1 3 1 | 22 48 1 2 | 101 103 | (-) 38217 | 0.009489 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.037777 |
| 2 1 3 1 | 12 55 1 3 | 91 165 | (-) 45027 | -0.017312 |
| 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | -0.021033 |
| 2 1 3 1 | 15 55 1 3 | 94 165 | (-) 45030 | -0.017842 |
| 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | 0.012145 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | (+) 45167 | 0.015891 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | (-) 45167 | -0.021196 |
| 4 2 1 2 | 13 2 1 1 | 13 167 | (+) 45169 | -0.013540 |
| 4 2 1 2 | 13 2 1 1 | 13 167 | (-) 45169 | 0.011165 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | (+) 45171 | -0.010215 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | (-) 45171 | 0.010660 |
| 4 2 1 2 | 16 2 1 1 | 16 167 | (-) 45172 | 0.007743 |
| 4 2 1 2 | 2 2 2 1 | 18 167 | (+) 45174 | 0.007724 |
| 4 2 1 2 | 9 6 2 1 | 25 171 | (-) 45621 | -0.008937 |
| 3 2 2 2 | 25 1 1 1 | 73 166 | (+) 45119 | -0.007835 |
| 3 2 2 2 | 25 1 1 1 | 73 166 | (-) 45119 | 0.010399 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | -0.015651 |
| 3 2 2 2 | 19 2 1 1 | 67 167 | (-) 45223 | 0.009489 |
| 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | -0.013106 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | -0.017211 |
| 2 2 3 2 | 19 2 1 1 | 98 167 | (-) 45254 | 0.009116 |
| 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | 0.009057 |
| 2 2 3 2 | 8 8 1 1 | 87 173 | (+) 45903 | -0.010336 |
| 2 2 3 2 | 15 10 1 1 | 94 175 | (+) 46130 | 0.008594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.196300
Printed all double excitations greater than 0.007658
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.9925 %
Double Excitation Contribution (+/-): 1.0816 % / 12.9258 %
||T1||/||T2|| : 2.4777
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | -0.592652 |
| 2 3 | 2 1 | 81 | | 0.259934 |
| 3 2 | 1 1 | 49 | | 0.592652 |
| 3 2 | 2 1 | 50 | | -0.259934 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.239011 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.127053 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.127053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.185464
Printed all double excitations greater than 0.074853
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= 0.380576
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.362543 9.865300
2 0.380638 10.357690
Converged root to diff. -0.000062 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.153459308839913
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 60.6125 %
Double Excitation Contribution (+/-): 1.6278 % / 37.7597 %
||T1||/||T2|| : 1.2405
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | -0.497442 |
| 2 3 | 2 1 | 81 | | 0.221015 |
| 3 2 | 1 1 | 49 | | 0.497442 |
| 3 2 | 2 1 | 50 | | -0.221015 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.456247 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.245212 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.245212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.155708
Printed all double excitations greater than 0.125519
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3577 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3521 %
Double Excitation Contribution (+/-): 0.9131 % / 2.7348 %
||T1||/||T2|| : 5.1394
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.623602 |
| 2 3 | 2 1 | 81 | | -0.275945 |
| 3 2 | 1 1 | 49 | | 0.623602 |
| 3 2 | 2 1 | 50 | | -0.275945 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 2 1 1 3 | 95 63 | (-) 10263 | -0.009851 |
| 4 2 2 1 | 3 1 1 3 | 96 63 | (-) 10264 | -0.011641 |
| 4 2 2 1 | 4 1 1 3 | 97 63 | (-) 10265 | 0.015024 |
| 4 2 2 1 | 9 1 1 3 | 102 63 | (-) 10270 | -0.008198 |
| 4 2 2 1 | 4 2 1 3 | 97 64 | (-) 10429 | -0.008870 |
| 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | 0.015881 |
| 1 2 3 1 | 41 1 1 3 | 150 63 | (-) 10318 | 0.008695 |
| 1 2 3 1 | 40 2 1 3 | 149 64 | (-) 10481 | -0.009190 |
| 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | -0.015881 |
| 3 1 1 2 | 2 1 3 1 | 64 94 | (-) 15316 | 0.009190 |
| 3 1 1 2 | 1 2 3 1 | 63 95 | (-) 15479 | -0.008695 |
| 3 1 1 2 | 1 18 3 1 | 63 111 | (-) 18103 | 0.009851 |
| 3 1 1 2 | 1 19 3 1 | 63 112 | (-) 18267 | 0.011641 |
| 3 1 1 2 | 1 20 3 1 | 63 113 | (-) 18431 | 0.015024 |
| 3 1 1 2 | 2 20 3 1 | 64 113 | (-) 18432 | -0.008870 |
| 3 1 1 2 | 1 25 3 1 | 63 118 | (-) 19251 | -0.008198 |
| 4 1 1 1 | 11 45 1 2 | 11 100 | (-) 37797 | -0.011053 |
| 4 1 1 1 | 7 46 1 2 | 7 101 | (+) 37903 | -0.021165 |
| 4 1 1 1 | 7 46 1 2 | 7 101 | (-) 37903 | 0.025220 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | 0.013875 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | -0.010167 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | 0.026220 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | -0.021573 |
| 4 1 1 1 | 10 46 1 2 | 10 101 | (-) 37906 | -0.010808 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | (+) 37907 | 0.021546 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | (-) 37907 | -0.023563 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | -0.015456 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | 0.015777 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | (+) 38130 | 0.015848 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | (-) 38130 | -0.021134 |
| 4 1 1 1 | 16 48 1 2 | 16 103 | (+) 38132 | -0.013511 |
| 4 1 1 1 | 16 48 1 2 | 16 103 | (-) 38132 | 0.011137 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | (+) 38134 | -0.010196 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | (-) 38134 | 0.010639 |
| 4 1 1 1 | 3 48 2 2 | 19 103 | (-) 38135 | 0.007733 |
| 4 1 1 1 | 5 48 2 2 | 21 103 | (+) 38137 | 0.007712 |
| 4 1 1 1 | 12 52 2 2 | 28 107 | (-) 38584 | -0.008917 |
| 4 1 1 1 | 8 54 1 3 | 8 164 | (-) 44834 | -0.011053 |
| 4 1 1 1 | 4 55 1 3 | 4 165 | (+) 44940 | -0.021165 |
| 4 1 1 1 | 4 55 1 3 | 4 165 | (-) 44940 | 0.025220 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | 0.013875 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | -0.010167 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | 0.026220 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | -0.021573 |
| 4 1 1 1 | 7 55 1 3 | 7 165 | (-) 44943 | 0.010808 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | (+) 44944 | 0.021546 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | (-) 44944 | -0.023563 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | -0.015456 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | 0.015777 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (+) 37850 | -0.011765 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | 0.015752 |
| 3 1 2 1 | 19 45 1 2 | 67 100 | (+) 37853 | 0.007644 |
| 3 1 2 1 | 19 45 1 2 | 67 100 | (-) 37853 | -0.009799 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (+) 37855 | 0.015718 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | -0.019633 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.037602 |
| 3 1 2 1 | 15 46 1 2 | 63 101 | (-) 37959 | -0.017234 |
| 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | -0.020991 |
| 3 1 2 1 | 18 46 1 2 | 66 101 | (-) 37962 | -0.017822 |
| 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | 0.012138 |
| 3 1 2 1 | 28 47 1 2 | 76 102 | (+) 38082 | -0.007821 |
| 3 1 2 1 | 28 47 1 2 | 76 102 | (-) 38082 | 0.010384 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | -0.017131 |
| 3 1 2 1 | 22 48 1 2 | 70 103 | (-) 38186 | 0.009076 |
| 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | 0.009037 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (+) 44887 | -0.011765 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | 0.015752 |
| 3 1 2 1 | 16 54 1 3 | 64 164 | (+) 44890 | 0.007644 |
| 3 1 2 1 | 16 54 1 3 | 64 164 | (-) 44890 | -0.009799 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (+) 44892 | 0.015718 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | -0.019633 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.032325 |
| 3 1 2 1 | 12 55 1 3 | 60 165 | (-) 44996 | -0.015812 |
| 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | -0.017366 |
| 3 1 2 1 | 15 55 1 3 | 63 165 | (-) 44999 | -0.013238 |
| 3 1 2 1 | 16 55 1 3 | 64 165 | (-) 45000 | 0.009975 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.032325 |
| 2 1 3 1 | 15 46 1 2 | 94 101 | (-) 37990 | -0.015812 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | 0.013060 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | -0.017366 |
| 2 1 3 1 | 18 46 1 2 | 97 101 | (+) 37993 | 0.010318 |
| 2 1 3 1 | 18 46 1 2 | 97 101 | (-) 37993 | -0.013238 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | (+) 37994 | -0.008582 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | (-) 37994 | 0.009975 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | -0.015572 |
| 2 1 3 1 | 22 48 1 2 | 101 103 | (-) 38217 | 0.009448 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.037602 |
| 2 1 3 1 | 12 55 1 3 | 91 165 | (-) 45027 | -0.017234 |
| 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | -0.020991 |
| 2 1 3 1 | 15 55 1 3 | 94 165 | (-) 45030 | -0.017822 |
| 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | 0.012138 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | (+) 45167 | 0.015848 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | (-) 45167 | -0.021134 |
| 4 2 1 2 | 13 2 1 1 | 13 167 | (+) 45169 | -0.013511 |
| 4 2 1 2 | 13 2 1 1 | 13 167 | (-) 45169 | 0.011137 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | (+) 45171 | -0.010196 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | (-) 45171 | 0.010639 |
| 4 2 1 2 | 16 2 1 1 | 16 167 | (-) 45172 | 0.007733 |
| 4 2 1 2 | 2 2 2 1 | 18 167 | (+) 45174 | 0.007712 |
| 4 2 1 2 | 9 6 2 1 | 25 171 | (-) 45621 | -0.008917 |
| 3 2 2 2 | 25 1 1 1 | 73 166 | (+) 45119 | -0.007821 |
| 3 2 2 2 | 25 1 1 1 | 73 166 | (-) 45119 | 0.010384 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | -0.015572 |
| 3 2 2 2 | 19 2 1 1 | 67 167 | (-) 45223 | 0.009448 |
| 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | -0.013060 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | -0.017131 |
| 2 2 3 2 | 19 2 1 1 | 98 167 | (-) 45254 | 0.009076 |
| 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | 0.009037 |
| 2 2 3 2 | 8 8 1 1 | 87 173 | (+) 45903 | -0.010318 |
| 2 2 3 2 | 15 10 1 1 | 94 175 | (+) 46130 | 0.008582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.196318
Printed all double excitations greater than 0.007640
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.362543
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.362755 9.871064
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.362755
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.362755 9.871057
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.171342750985389
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 60.8937 %
Double Excitation Contribution (+/-): 1.6164 % / 37.4899 %
||T1||/||T2|| : 1.2479
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | -0.498609 |
| 2 3 | 2 1 | 81 | | 0.221492 |
| 3 2 | 1 1 | 49 | | 0.498609 |
| 3 2 | 2 1 | 50 | | -0.221492 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.454529 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.244334 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.244334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.156069
Printed all double excitations greater than 0.125070
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -124.1530112433
Total MP2 energy: -124.5103561770
Total CC2 energy: -124.5168421706
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3402294 | 9.25811 | 74671.726 | 96.80 |
| ^1A1 | 2 | 0.3663862 | 9.96988 | 80412.486 | 97.01 |
| ^1A1 | 3 | 0.3837446 | 10.44222 | 84222.209 | 93.42 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2996615 | 8.15421 | 65768.104 | 99.37 |
| ^3A1 | 2 | 0.3358673 | 9.13941 | 73714.341 | 99.47 |
| ^3A1 | 3 | 0.3648193 | 9.92724 | 80068.586 | 97.86 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2299954 | 6.25849 | 50478.161 | 96.94 |
| ^1B1 | 2 | 0.3990825 | 10.85959 | 87588.486 | 96.68 |
| ^1B1 | 3 | 0.4946583 | 13.46034 | 108564.955 | 93.14 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1205563 | 3.28050 | 26459.056 | 99.68 |
| ^3B1 | 2 | 0.3884906 | 10.57137 | 85263.822 | 99.29 |
| ^3B1 | 3 | 0.4691718 | 12.76681 | 102971.304 | 97.66 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2299954 | 6.25849 | 50478.161 | 96.94 |
| ^1B2 | 2 | 0.3990825 | 10.85959 | 87588.486 | 96.68 |
| ^1B2 | 3 | 0.4946583 | 13.46034 | 108564.955 | 93.14 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1205563 | 3.28050 | 26459.056 | 99.68 |
| ^3B2 | 2 | 0.3884906 | 10.57137 | 85263.822 | 99.29 |
| ^3B2 | 3 | 0.4691718 | 12.76681 | 102971.304 | 97.66 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3837431 | 10.44218 | 84221.865 | 92.29 |
| ^1A2 | 2 | 0.3842165 | 10.45506 | 84325.776 | 92.88 |
| ^1A2 | 3 | 0.5243781 | 14.26905 | 115087.680 | 95.29 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3751966 | 10.20962 | 82346.143 | 97.66 |
| ^3A2 | 2 | 0.3837016 | 10.44105 | 84212.774 | 97.42 |
| ^3A2 | 3 | 0.5176590 | 14.08622 | 113613.013 | 99.41 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.1766127500
2 ^1A1 -124.1504559241
3 ^1A1 -124.1330975462
1 ^3A1 -124.2171806379
2 ^3A1 -124.1809749159
3 ^3A1 -124.1520228480
1 ^1B1 -124.2868467453
2 ^1B1 -124.1177596609
3 ^1B1 -124.0221838344
1 ^3B1 -124.3962858408
2 ^3B1 -124.1283516101
3 ^3B1 -124.0476703834
1 ^1B2 -124.2868467453
2 ^1B2 -124.1177596609
3 ^1B2 -124.0221838344
1 ^3B2 -124.3962858408
2 ^3B2 -124.1283516101
3 ^3B2 -124.0476703834
1 ^1A2 -124.1330991131
2 ^1A2 -124.1326256607
3 ^1A2 -123.9924641119
1 ^3A2 -124.1416455346
2 ^3A2 -124.1331405344
3 ^3A2 -123.9991831875
Total SCF energy: -124.1530112433
Total RSTAR energy: -124.5168421706
Total CCSD energy: -124.5191833821
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3453682 | 9.39795 | 75799.560 | 95.11 |
| ^1A1 | 2 | 0.3664607 | 9.97190 | 80428.836 | 92.59 |
| ^1A1 | 3 | 0.3869579 | 10.52966 | 84927.442 | 77.67 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3060976 | 8.32934 | 67180.651 | 99.00 |
| ^3A1 | 2 | 0.3425698 | 9.32180 | 75185.385 | 99.10 |
| ^3A1 | 3 | 0.3741158 | 10.18021 | 82108.935 | 97.96 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2311967 | 6.29118 | 50741.802 | 94.64 |
| ^1B1 | 2 | 0.4007671 | 10.90543 | 87958.217 | 92.76 |
| ^1B1 | 3 | 0.5051016 | 13.74451 | 110856.995 | 89.65 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1268380 | 3.45144 | 27837.725 | 99.48 |
| ^3B1 | 2 | 0.3933247 | 10.70291 | 86324.802 | 98.78 |
| ^3B1 | 3 | 0.4792418 | 13.04083 | 105181.418 | 97.55 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2311967 | 6.29118 | 50741.802 | 94.64 |
| ^1B2 | 2 | 0.4007671 | 10.90543 | 87958.217 | 92.76 |
| ^1B2 | 3 | 0.5051016 | 13.74451 | 110856.995 | 89.65 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1268380 | 3.45144 | 27837.725 | 99.48 |
| ^3B2 | 2 | 0.3933247 | 10.70291 | 86324.802 | 98.78 |
| ^3B2 | 3 | 0.4792418 | 13.04083 | 105181.418 | 97.55 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3869567 | 10.52963 | 84927.169 | 71.72 |
| ^1A2 | 2 | 0.3987032 | 10.84927 | 87505.234 | 93.38 |
| ^1A2 | 3 | 0.4326677 | 11.77349 | 94959.587 | 38.17 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3837913 | 10.44349 | 84232.449 | 87.60 |
| ^3A2 | 2 | 0.3871742 | 10.53555 | 84974.925 | 97.83 |
| ^3A2 | 3 | 0.4292264 | 11.67984 | 94204.299 | 61.46 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.1738151698
2 ^1A1 -124.1527226388
3 ^1A1 -124.1322254786
1 ^3A1 -124.2130858118
2 ^3A1 -124.1766135586
3 ^3A1 -124.1450675422
1 ^1B1 -124.2879867204
2 ^1B1 -124.1184162530
3 ^1B1 -124.0140817443
1 ^3B1 -124.3923453752
2 ^3B1 -124.1258586403
3 ^3B1 -124.0399415751
1 ^1B2 -124.2879867204
2 ^1B2 -124.1184162530
3 ^1B2 -124.0140817443
1 ^3B2 -124.3923453752
2 ^3B2 -124.1258586403
3 ^3B2 -124.0399415751
1 ^1A2 -124.1322267228
2 ^1A2 -124.1204801947
3 ^1A2 -124.0865156647
1 ^3A2 -124.1353921008
2 ^3A2 -124.1320091331
3 ^3A2 -124.0899570108
Total SCF energy: -124.1530112433
Total RSTAR energy: -124.5191833821
Total CC3 energy: -124.5340974395
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3370288 | 9.17102 | 73969.276 | 93.61 |
| ^1A1 | 2 | 0.3616595 | 9.84126 | 79375.086 | 90.49 |
| ^1A1 | 3 | 0.3719435 | 10.12110 | 81632.165 | 58.38 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2998098 | 8.15824 | 65800.646 | 98.67 |
| ^3A1 | 2 | 0.3392510 | 9.23149 | 74456.978 | 98.87 |
| ^3A1 | 3 | 0.3695421 | 10.05575 | 81105.123 | 96.62 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2294311 | 6.24314 | 50354.303 | 93.85 |
| ^1B1 | 2 | 0.3954342 | 10.76031 | 86787.768 | 90.96 |
| ^1B1 | 3 | 0.4901188 | 13.33681 | 107568.644 | 76.60 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1277766 | 3.47698 | 28043.722 | 99.37 |
| ^3B1 | 2 | 0.3882379 | 10.56449 | 85208.359 | 98.42 |
| ^3B1 | 3 | 0.4661962 | 12.68584 | 102318.237 | 91.37 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2294311 | 6.24314 | 50354.303 | 93.85 |
| ^1B2 | 2 | 0.3954342 | 10.76031 | 86787.768 | 90.96 |
| ^1B2 | 3 | 0.4901188 | 13.33681 | 107568.644 | 76.60 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1277766 | 3.47698 | 28043.722 | 99.37 |
| ^3B2 | 2 | 0.3882379 | 10.56449 | 85208.359 | 98.42 |
| ^3B2 | 3 | 0.4661962 | 12.68584 | 102318.237 | 91.37 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3719424 | 10.12107 | 81631.912 | 49.67 |
| ^1A2 | 2 | 0.3901872 | 10.61753 | 85636.182 | 89.01 |
| ^1A2 | 3 | 0.4085153 | 11.11627 | 89658.743 | 50.53 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3627547 | 9.87106 | 79615.451 | 60.89 |
| ^3A2 | 2 | 0.3806381 | 10.35769 | 83540.413 | 96.35 |
| ^3A2 | 3 | 0.4015881 | 10.92777 | 88138.403 | 85.99 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.1970686172
2 ^1A1 -124.1724379353
3 ^1A1 -124.1621539268
1 ^3A1 -124.2342876338
2 ^3A1 -124.1948464830
3 ^3A1 -124.1645553052
1 ^1B1 -124.3046663508
2 ^1B1 -124.1386632678
3 ^1B1 -124.0439786280
1 ^3B1 -124.4063208403
2 ^3B1 -124.1458595865
3 ^3B1 -124.0679012445
1 ^1B2 -124.3046663508
2 ^1B2 -124.1386632678
3 ^1B2 -124.0439786280
1 ^3B2 -124.4063208403
2 ^3B2 -124.1458595865
3 ^3B2 -124.0679012445
1 ^1A2 -124.1621550766
2 ^1A2 -124.1439102810
3 ^1A2 -124.1255821420
1 ^3A2 -124.1713427510
2 ^3A2 -124.1534593088
3 ^3A2 -124.1325093234
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 47680.420 12059.235
Date and time (Linux) : Wed Jan 22 16:45:37 2020
Host name : nazare073.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 13 hours 14 minutes 47 seconds
Total wall time used in DALTON: 3 hours 21 minutes 1 second
Date and time (Linux) : Wed Jan 22 16:45:37 2020
Host name : nazare073.cluster
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