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Pierre-Francois Loos 6ff9ad3d11 revision
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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 13:24:05 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 2.500
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 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 0.91720642 Isotope 1
5 : 0.00000000 0.00000000 -1.58279358 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 -1.5827935776
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.9172064224
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 : 1.322943 0.000000
Max interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr)
between atoms 2 and 1, "F " and "B ".
Min YX interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F B 1.322943
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 12.199063 0.000000 1.000000 0.000000
IC 12.199063 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 41427.69 MHz ( 1.381879 cm-1)
@ Nuclear repulsion energy : 18.000000000000 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 0.34088991 0.86645568 2.89018505
Time used in DERHAM is 0.13 seconds
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% )
HERMIT - Megabytes written: 133.668
Time used in TWOINT is 4.04 seconds
Total CPU time used in HERMIT: 4.35 seconds
Total wall time used in HERMIT: 1.10 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
-26.384449 -7.702241 -1.716774 -0.800786 -0.399104
-0.181747
Huckel EWMO eigenvalues for symmetry : 2
-0.764906 -0.274994
Huckel EWMO eigenvalues for symmetry : 3
-0.764906 -0.274994
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 13:24:06 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 1.11 seconds
WALL time used in FORMSUP is 0.52 seconds
@ 1 -123.998093538 1.85D+00 -1.24D+02 5 1 1 0
Virial theorem: -V/T = 1.995545
@ MULPOP B 0.42; F -0.42;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -124.148027852 3.97D-01 -1.50D-01 5 1 1 0
Virial theorem: -V/T = 2.003503
@ MULPOP B 0.22; F -0.22;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -124.159068849 1.68D-01 -1.10D-02 5 1 1 0
Virial theorem: -V/T = 1.999609
@ MULPOP B 0.23; F -0.23;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -124.160810323 6.61D-02 -1.74D-03 5 1 1 0
Virial theorem: -V/T = 2.002074
@ MULPOP B 0.22; F -0.22;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -124.161115525 1.62D-02 -3.05D-04 5 1 1 0
Virial theorem: -V/T = 2.001321
@ MULPOP B 0.22; F -0.22;
-----------------------------------------------------------------------------
@ 6 -124.161153432 3.17D-03 -3.79D-05 5 1 1 0
Virial theorem: -V/T = 2.001371
@ MULPOP B 0.23; F -0.23;
-----------------------------------------------------------------------------
@ 7 -124.161154641 3.77D-04 -1.21D-06 5 1 1 0
Virial theorem: -V/T = 2.001382
@ MULPOP B 0.23; F -0.23;
-----------------------------------------------------------------------------
@ 8 -124.161154668 5.68D-05 -2.71D-08 5 1 1 0
Virial theorem: -V/T = 2.001381
@ MULPOP B 0.23; F -0.23;
-----------------------------------------------------------------------------
@ 9 -124.161154668 6.64D-06 -5.89D-10 5 1 1 0
Virial theorem: -V/T = 2.001381
@ MULPOP B 0.23; F -0.23;
-----------------------------------------------------------------------------
@ 10 -124.161154668 1.44D-06 -8.38D-12 5 1 1 0
Virial theorem: -V/T = 2.001381
@ MULPOP B 0.23; F -0.23;
-----------------------------------------------------------------------------
@ 11 -124.161154668 2.88D-07 -3.13D-13 5 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -124.161154668295 2.88D-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 -26.36160158 -7.72307025 -1.66822964 -0.82862275 -0.41282975
0.11807585 0.14907571 0.36082114 0.37060440 0.46073378
0.50680849 0.63227085 0.81142237 1.06734195 1.10891682
1.15750082 1.17973758 1.30641745 1.49975626 1.87247589
1.88806985 2.19997034 2.33053745 2.40565758 2.65551519
2 B1 -0.72287416 0.07161336 0.21982889 0.44326918 0.65208534
0.73156459 1.14740274 1.21039086 1.43521269 1.52916440
2.14022452 2.44677194 2.59863785 3.34445894 3.83536847
3.92753751 4.05739572 4.30142615 4.64223111 5.02678929
5.30618934
3 B2 -0.72287416 0.07161336 0.21982889 0.44326918 0.65208534
0.73156459 1.14740274 1.21039086 1.43521269 1.52916440
2.14022452 2.44677194 2.59863785 3.34445894 3.83536847
3.92753751 4.05739572 4.30142615 4.64223111 5.02678929
5.30618934
4 A2 0.37060440 1.06734195 1.17973758 1.87247589 2.40565758
3.38283486 3.54214683 3.90941487 5.01863166 5.25640085
5.58273430 11.90548842 12.12232334 14.94624781 15.53847873
31.43252130
E(LUMO) : 0.07161336 au (symmetry 2)
- E(HOMO) : -0.41282975 au (symmetry 1)
------------------------------------------
gap : 0.48444311 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 2.314 0.820
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -124.161154668295
@ Nuclear repulsion: 18.000000000000
@ Electronic energy: -142.161154668295
@ Final gradient norm: 0.000000288067
Date and time (Linux) : Wed Jan 22 13:24:07 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 1.0003 -0.0114 0.0068 -0.0006 0.1169 -0.0974
2 B :s 0.0004 0.0019 0.1910 -0.4588 -0.7886 0.7067 -0.7191
3 B :s -0.0002 -0.0075 0.0105 -0.0725 0.0758 3.7676 -3.0600
4 B :s -0.0001 0.0094 -0.0812 0.2102 -0.1362 -3.5629 4.0995
5 B :s -0.0001 -0.0005 -0.0444 0.1439 -0.1929 -7.2849 4.4691
6 B :pz 0.0003 0.0308 0.1908 -0.3407 0.5444 -0.2517 -0.0143
7 B :pz -0.0005 -0.0180 -0.0050 -0.0234 -0.0122 -0.2514 -0.6649
8 B :pz 0.0003 -0.0182 -0.0926 0.2118 -0.0535 1.8386 3.1853
9 B :pz -0.0001 -0.0077 -0.0451 0.0935 -0.0864 -0.7813 -1.5985
10 B :dxx -0.0000 0.0003 -0.0034 0.0057 -0.0054 -0.1525 0.1316
11 B :dyy -0.0000 0.0003 -0.0034 0.0057 -0.0054 -0.1525 0.1316
12 B :dzz -0.0000 0.0002 0.0074 -0.0050 0.0017 -0.1686 0.1218
13 B :dxx -0.0000 -0.0026 -0.0021 -0.0085 0.0161 1.2247 -1.0636
14 B :dyy -0.0000 -0.0026 -0.0021 -0.0085 0.0161 1.2247 -1.0636
15 B :dzz -0.0002 -0.0038 0.0103 -0.0516 0.0422 1.4060 -0.9881
16 B :dxx -0.0000 -0.0004 -0.0025 -0.0064 0.0150 1.3467 -0.9568
17 B :dyy -0.0000 -0.0004 -0.0025 -0.0064 0.0150 1.3467 -0.9568
18 B :dzz 0.0000 -0.0008 0.0010 -0.0006 0.0285 1.5363 -0.9189
19 B :fxxz 0.0000 0.0007 -0.0010 0.0012 -0.0008 -0.0056 -0.0160
20 B :fyyz 0.0000 0.0007 -0.0010 0.0012 -0.0008 -0.0056 -0.0160
21 B :fzzz -0.0000 0.0005 0.0028 -0.0033 0.0005 0.0002 -0.0183
22 B :fxxz -0.0001 0.0005 0.0012 -0.0087 -0.0022 -0.1435 -0.3061
23 B :fyyz -0.0001 0.0005 0.0012 -0.0087 -0.0022 -0.1435 -0.3061
24 B :fzzz -0.0001 0.0002 0.0043 -0.0133 -0.0009 -0.1039 -0.3043
25 B :g500 -0.0000 0.0001 -0.0002 0.0005 -0.0009 -0.0491 0.0447
26 B :g500 -0.0000 0.0002 -0.0003 0.0010 -0.0019 -0.0983 0.0895
27 B :g500 -0.0000 0.0002 -0.0005 0.0030 -0.0025 -0.1103 0.0832
28 B :g500 -0.0000 0.0001 -0.0002 0.0005 -0.0009 -0.0491 0.0447
29 B :g500 -0.0000 0.0002 -0.0005 0.0030 -0.0025 -0.1103 0.0832
30 B :g500 0.0000 0.0001 0.0006 0.0013 -0.0012 -0.0570 0.0381
31 F :s 1.0018 -0.0001 -0.0088 0.0000 0.0002 0.0000 0.0057
32 F :s 0.0070 0.0017 0.9183 0.2184 0.0867 0.1264 0.1315
33 F :s 0.0001 -0.0009 0.0070 0.0137 -0.0011 0.0379 -0.0455
34 F :s -0.0023 0.0020 -0.0122 0.0150 0.0077 0.1018 0.0853
35 F :s -0.0031 0.0039 -0.0367 0.0485 0.0219 -0.9269 0.0581
36 F :pz -0.0050 -0.0019 -0.0894 0.8534 -0.2320 0.0515 -0.0693
37 F :pz 0.0028 0.0016 -0.0048 0.0116 -0.0028 0.0298 0.0855
38 F :pz 0.0016 -0.0071 0.0111 -0.0748 0.0088 -0.1620 -0.3525
39 F :pz 0.0012 -0.0006 0.0129 -0.0273 -0.0140 0.4835 0.2114
46 F :dxx 0.0002 -0.0004 0.0038 0.0111 -0.0019 0.0501 -0.0214
47 F :dyy 0.0002 -0.0004 0.0038 0.0111 -0.0019 0.0501 -0.0214
48 F :dzz 0.0004 0.0012 0.0084 0.0006 0.0003 0.0111 -0.0117
52 F :fxxz 0.0000 0.0007 -0.0010 0.0060 -0.0006 0.0209 0.0350
53 F :fyyz 0.0000 0.0007 -0.0010 0.0060 -0.0006 0.0209 0.0350
54 F :fzzz -0.0000 0.0003 -0.0022 0.0083 -0.0018 0.0249 0.0325
Orbital 8 9 10 11 12 13 14
1 B :s -0.1461 -0.0000 0.0134 0.3054 0.0286 -0.0143 -0.0000
2 B :s -0.5945 -0.0000 0.1614 0.7035 0.0775 0.1973 -0.0000
3 B :s -4.7142 0.0000 0.4730 10.6847 1.3119 -1.0446 0.0000
4 B :s 9.4304 -0.0000 5.3589 -17.5182 -0.1120 -0.1430 -0.0000
5 B :s 3.9678 0.0000 -3.9676 -8.9494 -2.2760 2.0359 0.0000
6 B :pz -0.1598 -0.0000 0.3833 0.0278 0.8385 1.2626 -0.0000
7 B :pz 0.8942 0.0000 -0.9861 0.3930 2.5254 1.2417 -0.0000
8 B :pz -1.7810 -0.0000 9.3266 -1.9511 -8.8340 -6.7903 -0.0000
9 B :pz 0.8829 0.0000 -1.2799 0.7336 0.1512 0.9276 0.0000
10 B :dxx 0.1855 -0.1315 0.0060 -0.4655 0.0108 -0.0356 -0.3370
11 B :dyy 0.1855 0.1315 0.0060 -0.4655 0.0108 -0.0356 0.3370
12 B :dzz 0.2014 0.0000 -0.1038 -0.3840 -0.2218 0.2137 0.0000
13 B :dxx -1.5720 0.7542 0.0036 3.6678 0.0193 0.1935 2.3415
14 B :dyy -1.5720 -0.7542 0.0036 3.6678 0.0193 0.1935 -2.3415
15 B :dzz -1.3035 -0.0000 0.9401 3.3258 1.7650 -1.6462 -0.0000
16 B :dxx -1.4701 -0.6629 0.4672 2.6810 0.6864 -0.6462 -0.5632
17 B :dyy -1.4701 0.6629 0.4672 2.6810 0.6864 -0.6462 0.5632
18 B :dzz -0.1856 0.0000 2.1974 3.1537 -0.3038 -0.0192 0.0000
19 B :fxxz 0.0250 0.0011 -0.0082 0.0096 0.0459 0.0305 -0.0136
20 B :fyyz 0.0250 -0.0011 -0.0082 0.0096 0.0459 0.0305 0.0136
21 B :fzzz 0.0380 0.0000 0.0052 0.0173 0.0718 0.0095 0.0000
22 B :fxxz 0.2931 -0.0116 -0.5906 0.1689 1.0302 0.6237 0.1400
23 B :fyyz 0.2931 0.0116 -0.5906 0.1689 1.0302 0.6237 -0.1400
24 B :fzzz 0.4978 -0.0000 -0.3109 0.1970 1.1448 0.5395 -0.0000
25 B :g500 0.0604 -0.0631 0.0036 -0.1548 0.0133 -0.0260 -0.1780
26 B :g500 0.1208 -0.0000 0.0073 -0.3095 0.0266 -0.0520 -0.0000
27 B :g500 0.1152 -0.0632 -0.0513 -0.2780 -0.0983 0.0834 -0.1763
28 B :g500 0.0604 0.0631 0.0036 -0.1548 0.0133 -0.0260 0.1780
29 B :g500 0.1152 0.0632 -0.0513 -0.2780 -0.0983 0.0834 0.1763
30 B :g500 0.0714 0.0000 -0.0296 -0.1200 -0.0984 0.1011 0.0000
31 F :s -0.0183 0.0000 -0.0348 -0.0144 0.0224 -0.0299 0.0000
32 F :s -0.0297 0.0000 -0.4589 0.0107 0.0375 -0.1526 0.0000
33 F :s 0.2413 -0.0000 0.4660 0.1796 -0.2322 0.2746 -0.0000
34 F :s 0.1861 -0.0000 0.7997 0.0504 -0.4405 -0.0574 -0.0000
35 F :s -4.3118 0.0000 -10.0674 -1.1276 0.9200 0.1587 0.0000
36 F :pz -0.2335 -0.0000 0.1469 -0.1695 -0.0171 0.5478 -0.0000
37 F :pz -0.1846 0.0000 -0.0122 -0.1361 -0.0040 -0.3483 0.0000
38 F :pz 0.7550 0.0000 0.0167 0.5705 -0.2552 1.7008 0.0000
39 F :pz 1.1338 -0.0000 3.1314 -0.5779 2.0454 -1.9383 -0.0000
40 F :dxx 0.0069 -0.0008 0.0110 0.0064 -0.0095 0.0096 0.0025
41 F :dyy 0.0069 0.0008 0.0110 0.0064 -0.0095 0.0096 -0.0025
42 F :dzz 0.0072 -0.0000 0.0116 0.0035 -0.0051 0.0109 -0.0000
43 F :dxx 0.0164 -0.0020 0.0344 0.0134 -0.0208 0.0166 0.0054
44 F :dyy 0.0164 0.0020 0.0344 0.0134 -0.0208 0.0166 -0.0054
45 F :dzz 0.0209 -0.0000 0.0400 0.0154 -0.0038 0.0214 -0.0000
46 F :dxx 0.2235 -0.0067 0.5333 0.1447 -0.2133 0.1421 0.0490
47 F :dyy 0.2235 0.0067 0.5333 0.1447 -0.2133 0.1421 -0.0490
48 F :dzz 0.0990 -0.0000 0.3073 0.0972 -0.3393 0.2837 -0.0000
52 F :fxxz -0.0617 0.0009 0.0261 -0.0553 0.0399 -0.1766 0.0020
53 F :fyyz -0.0617 -0.0009 0.0261 -0.0553 0.0399 -0.1766 -0.0020
54 F :fzzz -0.0520 0.0000 0.0421 -0.0494 0.0537 -0.1857 -0.0000
Orbital 15
1 B :s -0.5482
2 B :s -3.1586
3 B :s -17.3622
4 B :s 38.5814
5 B :s 5.9039
6 B :pz -0.3514
7 B :pz 0.0158
8 B :pz 6.5084
9 B :pz -0.0467
10 B :dxx 0.7746
11 B :dyy 0.7746
12 B :dzz 0.5152
13 B :dxx -6.2028
14 B :dyy -6.2028
15 B :dzz -4.3212
16 B :dxx -2.5882
17 B :dyy -2.5882
18 B :dzz -1.0251
19 B :fxxz 0.0138
20 B :fyyz 0.0138
21 B :fzzz 0.0296
22 B :fxxz -0.0868
23 B :fyyz -0.0868
24 B :fzzz 0.2606
25 B :g500 0.2618
26 B :g500 0.5237
27 B :g500 0.4005
28 B :g500 0.2618
29 B :g500 0.4005
30 B :g500 0.1659
31 F :s -0.0873
32 F :s -0.0314
33 F :s 1.2375
34 F :s 2.0084
35 F :s -17.4544
36 F :pz -0.0440
37 F :pz -0.2567
38 F :pz 1.1288
39 F :pz 3.9775
40 F :dxx 0.0356
41 F :dyy 0.0356
42 F :dzz 0.0341
43 F :dxx 0.0946
44 F :dyy 0.0946
45 F :dzz 0.0846
46 F :dxx 1.2719
47 F :dyy 1.2719
48 F :dzz 1.0206
52 F :fxxz -0.0928
53 F :fyyz -0.0928
54 F :fzzz -0.0814
55 F :g500 0.0120
56 F :g500 0.0241
57 F :g500 0.0254
58 F :g500 0.0120
59 F :g500 0.0254
60 F :g500 0.0137
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :px -0.2084 -0.5878 0.6272 0.1304 1.3175 -0.3792 0.0371
2 B :px -0.0017 -0.2458 -0.9412 -0.2378 2.4006 -0.8862 -0.0207
3 B :px 0.0797 1.2474 4.5677 1.1383 -10.5302 4.2891 0.1220
4 B :px 0.0361 -0.8808 -1.8041 -0.1128 1.1777 0.0944 0.1344
5 B :dxz -0.0102 0.0152 -0.0266 0.3061 -0.0280 -0.1114 0.6915
6 B :dxz -0.0310 -0.0702 0.1685 -1.8074 0.2702 0.7853 -4.8454
7 B :dxz -0.0124 0.0244 -0.1135 1.6922 0.0944 1.0140 1.4495
8 B :fxxx -0.0000 -0.0084 -0.0227 -0.0029 0.0549 -0.0130 0.0047
9 B :fxyy -0.0000 -0.0084 -0.0227 -0.0029 0.0549 -0.0130 0.0047
10 B :fxzz -0.0050 -0.0065 -0.0245 -0.0066 0.0547 -0.0232 0.0023
11 B :fxxx -0.0031 -0.1296 -0.4413 -0.1053 1.1097 -0.3993 0.0073
12 B :fxyy -0.0031 -0.1296 -0.4413 -0.1053 1.1097 -0.3993 0.0073
13 B :fxzz -0.0113 -0.1285 -0.4519 -0.0733 1.1644 -0.2382 0.0709
14 B :g500 0.0007 0.0064 -0.0134 0.1492 -0.0196 -0.0631 0.3624
15 B :g500 0.0007 0.0064 -0.0134 0.1492 -0.0196 -0.0631 0.3624
16 B :g500 -0.0008 0.0058 -0.0151 0.1514 -0.0120 -0.0491 0.3759
17 F :px -0.9314 0.2630 -0.1243 -0.2783 0.0481 0.3472 0.3660
18 F :px 0.0079 0.0246 -0.0097 -0.0114 -0.0946 -0.7594 -0.3135
19 F :px -0.0079 -0.1209 0.0350 0.0098 0.4753 3.4983 1.4055
20 F :px -0.0007 0.1551 -0.0807 -0.5053 -0.4071 -3.0065 -1.0973
23 F :dxz 0.0162 -0.0024 -0.0266 0.0027 0.0338 0.1057 0.1024
24 F :fxxx -0.0004 0.0009 -0.0001 0.0006 -0.0032 -0.0163 -0.0042
25 F :fxyy -0.0004 0.0009 -0.0001 0.0006 -0.0032 -0.0163 -0.0042
26 F :fxzz -0.0007 0.0007 0.0000 0.0014 -0.0022 -0.0146 -0.0028
27 F :fxxx 0.0005 0.0137 -0.0039 0.0028 -0.0520 -0.3581 -0.1277
28 F :fxyy 0.0005 0.0137 -0.0039 0.0028 -0.0520 -0.3581 -0.1277
29 F :fxzz -0.0028 0.0134 -0.0012 -0.0074 -0.0509 -0.3667 -0.1508
Orbital 8 9 10 11
1 B :px 0.0000 0.0113 1.1049 -0.2957
2 B :px 0.0000 0.2280 -2.1303 -0.0769
3 B :px -0.0000 -1.5847 10.0665 -0.2555
4 B :px 0.0000 0.0172 -1.2421 -0.1325
5 B :dxz 0.0000 0.0994 0.0929 0.8291
6 B :dxz -0.0000 -0.7589 -0.5112 -4.1788
7 B :dxz 0.0000 -0.7261 0.0912 -0.2175
8 B :fxxx 0.0263 -0.0139 -0.0731 -0.0107
9 B :fxyy -0.0788 -0.0139 -0.0731 -0.0107
10 B :fxzz 0.0000 0.0536 -0.0797 0.0182
11 B :fxxx -0.2175 0.3535 -1.4711 0.0382
12 B :fxyy 0.6526 0.3535 -1.4711 0.0382
13 B :fxzz 0.0000 -0.9941 -1.5673 -0.5229
14 B :g500 -0.0020 0.0610 0.0415 0.3882
15 B :g500 0.0060 0.0610 0.0415 0.3882
16 B :g500 0.0000 -0.0165 0.0227 0.3377
17 F :px 0.0000 0.1975 0.0965 0.5998
18 F :px -0.0000 -0.5922 -0.1912 1.2481
19 F :px 0.0000 2.5022 0.7944 -5.4332
20 F :px -0.0000 0.9481 -0.1749 1.9951
21 F :dxz -0.0000 0.0143 0.0038 0.0000
22 F :dxz -0.0000 -0.0031 -0.0052 -0.1165
23 F :dxz 0.0000 -0.3506 -0.1196 -1.1789
24 F :fxxx -0.0001 -0.0033 -0.0007 0.0285
25 F :fxyy 0.0004 -0.0033 -0.0007 0.0285
26 F :fxzz 0.0000 -0.0121 -0.0025 0.0264
27 F :fxxx -0.0005 -0.2412 -0.0738 0.6057
28 F :fxyy 0.0014 -0.2412 -0.0738 0.6057
29 F :fxzz -0.0000 -0.1779 -0.0564 0.6310
30 F :g500 -0.0001 0.0069 0.0032 0.0214
31 F :g500 0.0003 0.0069 0.0032 0.0214
32 F :g500 0.0000 0.0059 0.0020 0.0197
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :py -0.2084 -0.5878 0.6272 0.1304 1.3175 -0.3792 0.0371
2 B :py -0.0017 -0.2458 -0.9412 -0.2378 2.4006 -0.8862 -0.0207
3 B :py 0.0797 1.2474 4.5677 1.1383 -10.5302 4.2891 0.1220
4 B :py 0.0361 -0.8808 -1.8041 -0.1128 1.1777 0.0944 0.1344
5 B :dyz -0.0102 0.0152 -0.0266 0.3061 -0.0280 -0.1114 0.6915
6 B :dyz -0.0310 -0.0702 0.1685 -1.8074 0.2702 0.7853 -4.8454
7 B :dyz -0.0124 0.0244 -0.1135 1.6922 0.0944 1.0140 1.4495
8 B :fxxy -0.0000 -0.0084 -0.0227 -0.0029 0.0549 -0.0130 0.0047
9 B :fyyy -0.0000 -0.0084 -0.0227 -0.0029 0.0549 -0.0130 0.0047
10 B :fyzz -0.0050 -0.0065 -0.0245 -0.0066 0.0547 -0.0232 0.0023
11 B :fxxy -0.0031 -0.1296 -0.4413 -0.1053 1.1097 -0.3993 0.0073
12 B :fyyy -0.0031 -0.1296 -0.4413 -0.1053 1.1097 -0.3993 0.0073
13 B :fyzz -0.0113 -0.1285 -0.4519 -0.0733 1.1644 -0.2382 0.0709
14 B :g500 0.0007 0.0064 -0.0134 0.1492 -0.0196 -0.0631 0.3624
15 B :g500 0.0007 0.0064 -0.0134 0.1492 -0.0196 -0.0631 0.3624
16 B :g500 -0.0008 0.0058 -0.0151 0.1514 -0.0120 -0.0491 0.3759
17 F :py -0.9314 0.2630 -0.1243 -0.2783 0.0481 0.3472 0.3660
18 F :py 0.0079 0.0246 -0.0097 -0.0114 -0.0946 -0.7594 -0.3135
19 F :py -0.0079 -0.1209 0.0350 0.0098 0.4753 3.4983 1.4055
20 F :py -0.0007 0.1551 -0.0807 -0.5053 -0.4071 -3.0065 -1.0973
23 F :dyz 0.0162 -0.0024 -0.0266 0.0027 0.0338 0.1057 0.1024
24 F :fxxy -0.0004 0.0009 -0.0001 0.0006 -0.0032 -0.0163 -0.0042
25 F :fyyy -0.0004 0.0009 -0.0001 0.0006 -0.0032 -0.0163 -0.0042
26 F :fyzz -0.0007 0.0007 0.0000 0.0014 -0.0022 -0.0146 -0.0028
27 F :fxxy 0.0005 0.0137 -0.0039 0.0028 -0.0520 -0.3581 -0.1277
28 F :fyyy 0.0005 0.0137 -0.0039 0.0028 -0.0520 -0.3581 -0.1277
29 F :fyzz -0.0028 0.0134 -0.0012 -0.0074 -0.0509 -0.3667 -0.1508
Orbital 8 9 10 11
1 B :py -0.0000 0.0113 1.1049 -0.2957
2 B :py 0.0000 0.2280 -2.1303 -0.0769
3 B :py 0.0000 -1.5847 10.0665 -0.2555
4 B :py 0.0000 0.0172 -1.2421 -0.1325
5 B :dyz -0.0000 0.0994 0.0929 0.8291
6 B :dyz -0.0000 -0.7589 -0.5112 -4.1788
7 B :dyz -0.0000 -0.7261 0.0912 -0.2175
8 B :fxxy -0.0788 -0.0139 -0.0731 -0.0107
9 B :fyyy 0.0263 -0.0139 -0.0731 -0.0107
10 B :fyzz -0.0000 0.0536 -0.0797 0.0182
11 B :fxxy 0.6526 0.3535 -1.4711 0.0382
12 B :fyyy -0.2175 0.3535 -1.4711 0.0382
13 B :fyzz -0.0000 -0.9941 -1.5673 -0.5229
14 B :g500 0.0060 0.0610 0.0415 0.3882
15 B :g500 -0.0020 0.0610 0.0415 0.3882
16 B :g500 0.0000 -0.0165 0.0227 0.3377
17 F :py 0.0000 0.1975 0.0965 0.5998
18 F :py -0.0000 -0.5922 -0.1912 1.2481
19 F :py 0.0000 2.5022 0.7944 -5.4332
20 F :py 0.0000 0.9481 -0.1749 1.9951
21 F :dyz 0.0000 0.0143 0.0038 0.0000
22 F :dyz -0.0000 -0.0031 -0.0052 -0.1165
23 F :dyz -0.0000 -0.3506 -0.1196 -1.1789
24 F :fxxy 0.0004 -0.0033 -0.0007 0.0285
25 F :fyyy -0.0001 -0.0033 -0.0007 0.0285
26 F :fyzz 0.0000 -0.0121 -0.0025 0.0264
27 F :fxxy 0.0014 -0.2412 -0.0738 0.6057
28 F :fyyy -0.0005 -0.2412 -0.0738 0.6057
29 F :fyzz -0.0000 -0.1779 -0.0564 0.6310
30 F :g500 0.0003 0.0069 0.0032 0.0214
31 F :g500 -0.0001 0.0069 0.0032 0.0214
32 F :g500 0.0000 0.0059 0.0020 0.0197
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :dxy 0.2630 -0.6740 0.2328 0.0988 -1.6106 -0.0000 0.0863
2 B :dxy -1.5084 4.6831 -1.6381 -0.6805 7.0394 0.0000 -0.3775
3 B :dxy 1.3258 -1.1264 0.3228 -0.0580 -0.8531 -0.0000 -0.0162
4 B :fxyz -0.0022 -0.0271 -0.1125 0.0624 -0.0287 0.0000 -0.3498
5 B :fxyz 0.0232 0.2800 0.9277 -0.7057 0.0395 -0.0000 0.0305
6 B :g500 0.1262 -0.3560 0.1223 0.0436 -0.7310 -0.2887 0.1329
7 B :g500 0.1262 -0.3560 0.1223 0.0436 -0.7310 0.2887 0.1329
8 B :g500 0.1265 -0.3526 0.1385 0.0602 -0.7369 0.0000 -0.5393
9 F :dxy 0.0015 0.0050 0.0073 0.0034 0.0004 -0.0000 -0.0127
10 F :dxy 0.0040 0.0109 0.0150 0.1128 -0.0054 -0.0000 0.0281
11 F :dxy 0.0134 0.0981 0.1600 1.1873 -0.0490 -0.0000 0.4335
12 F :fxyz 0.0000 -0.0028 -0.0057 0.0006 -0.0013 0.0000 -0.0189
13 F :fxyz -0.0018 0.0039 0.0269 0.0014 0.0156 0.0000 0.2531
14 F :g500 0.0004 -0.0012 -0.0020 -0.0249 0.0004 -0.0008 -0.0150
15 F :g500 0.0004 -0.0012 -0.0020 -0.0249 0.0004 0.0008 -0.0150
16 F :g500 0.0000 0.0001 -0.0032 -0.0243 0.0011 0.0000 -0.0080
Orbital 8 9 10
1 B :dxy 0.0080 0.3215 -0.1230
2 B :dxy -0.0727 5.2125 -1.7890
3 B :dxy -0.0134 -0.4944 0.1158
4 B :fxyz 1.0751 0.1284 0.3600
5 B :fxyz -0.6413 -0.0051 -0.0510
6 B :g500 0.0516 -0.6710 0.1985
7 B :g500 0.0516 -0.6710 0.1985
8 B :g500 -0.3223 -0.5473 0.5155
9 F :dxy 0.0048 -0.0414 -0.1440
10 F :dxy 0.0339 -0.0116 -0.0215
11 F :dxy 0.2417 0.0509 0.2672
12 F :fxyz 0.0173 -0.0193 -0.0567
13 F :fxyz -0.1638 0.2605 0.7462
14 F :g500 0.0015 -0.0272 -0.0921
15 F :g500 0.0015 -0.0272 -0.0921
16 F :g500 0.0149 -0.0229 -0.0867
Total CPU time used in SIRIUS : 2.42 seconds
Total wall time used in SIRIUS : 0.85 seconds
Date and time (Linux) : Wed Jan 22 13:24:07 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 -26.3616
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.7231
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 : -124.5166370294001439
Iter. 1: Coupled cluster CC2 energy : -124.5163851383481841
Iter. 2: Coupled cluster CC2 energy : -124.5208813573524225
Iter. 3: Coupled cluster CC2 energy : -124.5225468849627646
Iter. 4: Coupled cluster CC2 energy : -124.5224902250497649
Iter. 5: Coupled cluster CC2 energy : -124.5224917413317769
Iter. 6: Coupled cluster CC2 energy : -124.5225073864844916
Iter. 7: Coupled cluster CC2 energy : -124.5225092172092332
Iter. 8: Coupled cluster CC2 energy : -124.5225087568308169
Iter. 9: Coupled cluster CC2 energy : -124.5225087496865370
CC2 energy converged to within 0.10D-07 is -124.522508749687
Final 2-norm of the CC vector function: 4.07053637D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1611546683
Total MP2 energy: -124.5166370294
Total CC2 energy: -124.5225087497
+--------------------------------------------+
! 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.113
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3365948989 9.1592131161
2 0.3643654159 9.9148873260
3 0.4479780205 12.1901020332
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.185913850820882
@@ 1 2 -124.158143333744178
@@ 1 3 -124.074530729197150
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0704 %
Double Excitation Contribution : 2.9296 %
||T1||/||T2|| : 5.7562
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 | | 0.867494 |
| 1 1 | 2 3 | 112 | | 0.401829 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.071510 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.035312 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | 0.035671 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.197049
Printed all double excitations greater than 0.034232
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1564 %
Double Excitation Contribution : 2.8436 %
||T1||/||T2|| : 5.8453
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 | | -0.429330 |
| 1 1 | 2 3 | 112 | | 0.872677 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | 0.033762 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.073409 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.054100 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | 0.035699 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | 0.036375 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.036375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.197136
Printed all double excitations greater than 0.033726
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0816 %
Double Excitation Contribution : 7.9184 %
||T1||/||T2|| : 3.4101
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 | | -0.594209 |
| 2 2 | 2 1 | 167 | | 0.248752 |
| 3 3 | 1 1 | 197 | | -0.594209 |
| 3 3 | 2 1 | 198 | | 0.248752 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | 0.070407 |
| 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | -0.063300 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | 0.117888 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.070407 |
| 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | -0.063300 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9283
Printed all single excitations greater than 0.191918
Printed all double excitations greater than 0.056279
--------------------------
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.113
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2983909036 8.1196295217
2 0.3336364762 9.0787103404
3 0.3894335917 10.5970270882
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.224117846121885
@@ 1 2 -124.188872273484876
@@ 1 3 -124.133075157978723
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3889 %
Double Excitation Contribution (+/-): 0.1556 % / 0.4555 %
||T1||/||T2|| : 12.7533
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 | | 0.904347 |
| 1 1 | 3 3 | 113 | | 0.307842 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.020584 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | -0.018278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.199388
Printed all double excitations greater than 0.015634
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0787 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5164 %
Double Excitation Contribution (+/-): 0.0962 % / 0.3874 %
||T1||/||T2|| : 14.3454
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 | | -0.203713 |
| 1 1 | 2 3 | 112 | | 0.942286 |
| 1 1 | 6 3 | 116 | | 0.209340 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.023273 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.014265 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.019284 |
| 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | 0.014763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.199516
Printed all double excitations greater than 0.013908
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0199 %
Double Excitation Contribution (+/-): 0.9635 % / 1.0166 %
||T1||/||T2|| : 7.0358
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 | | -0.621192 |
| 2 2 | 2 1 | 167 | | 0.287659 |
| 3 3 | 1 1 | 197 | | -0.621192 |
| 3 3 | 2 1 | 198 | | 0.287659 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | 0.050830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.198010
Printed all double excitations greater than 0.028143
*******************************************************************************
--------------------------
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 0.2337969319 6.3619381404
2 0.3944820981 10.7344039360
3 0.5180665419 14.0973077166
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.288711817810650
@@ 2 2 -124.128026651563630
@@ 2 3 -124.004442207835581
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3619 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0239 %
Double Excitation Contribution : 2.9761 %
||T1||/||T2|| : 5.7097
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 | | 0.911104 |
| 2 1 | 2 3 | 64 | | -0.336822 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.047936 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.051453 |
| 2 1 1 1 | 22 32 3 2 | 84 87 | 14188 | -0.037661 |
| 4 3 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.037661 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.197001
Printed all double excitations greater than 0.034503
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7557 %
Double Excitation Contribution : 3.2443 %
||T1||/||T2|| : 5.4611
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 | | 0.353936 |
| 2 1 | 2 3 | 64 | | 0.894698 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.085471 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.065731 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.048913 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | -0.042436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.196729
Printed all double excitations greater than 0.036024
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4452 %
Double Excitation Contribution : 6.5548 %
||T1||/||T2|| : 3.7757
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 | | 0.700756 |
| 1 2 | 2 1 | 95 | | 0.214724 |
| 2 1 | 1 2 | 32 | | -0.549361 |
| 2 1 | 2 2 | 33 | | 0.234165 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 28 20 1 3 | 121 130 | 21277 | -0.079449 |
| 4 1 3 1 | 4 20 1 3 | 152 130 | 21308 | -0.064532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9509
Printed all single excitations greater than 0.193334
Printed all double excitations greater than 0.051205
*******************************************************************************
--------------------------
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 0.1242330063 3.3805520656
2 0.3830433998 10.4231411211
3 0.4954521316 13.4819383106
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.398275743400362
@@ 2 2 -124.139465349885668
@@ 2 3 -124.027056618086263
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6888 %
Double Excitation Contribution (+/-): 0.0696 % / 0.2417 %
||T1||/||T2|| : 17.8967
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 | | 0.859410 |
| 2 1 | 2 3 | 64 | | -0.489342 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.014508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.199689
Printed all double excitations greater than 0.011158
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3178 %
Double Excitation Contribution (+/-): 0.1271 % / 0.5552 %
||T1||/||T2|| : 12.0655
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 | | 0.497727 |
| 2 1 | 2 3 | 64 | | 0.840451 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.031790 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | 0.018264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.199317
Printed all double excitations greater than 0.016519
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7522 %
Double Excitation Contribution (+/-): 0.6946 % / 1.5532 %
||T1||/||T2|| : 6.5946
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 | | 0.867537 |
| 2 1 | 2 2 | 33 | | -0.430826 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | -0.033939 |
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.037319 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | 0.036257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.197739
Printed all double excitations greater than 0.029985
*******************************************************************************
--------------------------
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 0.2337969319 6.3619381404
2 0.3944820981 10.7344039360
3 0.5180665419 14.0973077166
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.288711817810636
@@ 3 2 -124.128026651563701
@@ 3 3 -124.004442207835567
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3619 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0239 %
Double Excitation Contribution : 2.9761 %
||T1||/||T2|| : 5.7097
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 | | 0.911104 |
| 3 1 | 2 3 | 64 | | -0.336822 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.047936 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.051453 |
| 3 1 1 1 | 22 32 3 2 | 84 87 | 14188 | 0.037661 |
| 4 2 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.037661 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.197001
Printed all double excitations greater than 0.034503
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7557 %
Double Excitation Contribution : 3.2443 %
||T1||/||T2|| : 5.4611
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 | | 0.353936 |
| 3 1 | 2 3 | 64 | | 0.894698 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.085471 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.065731 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.048913 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | -0.042436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.196729
Printed all double excitations greater than 0.036024
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4452 %
Double Excitation Contribution : 6.5548 %
||T1||/||T2|| : 3.7757
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 | | 0.700756 |
| 1 3 | 2 1 | 111 | | 0.214724 |
| 3 1 | 1 2 | 32 | | -0.549361 |
| 3 1 | 2 2 | 33 | | 0.234165 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 43 1 3 | 12 153 | 24940 | -0.079449 |
| 1 1 3 1 | 36 42 1 3 | 145 152 | 24909 | -0.064532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9509
Printed all single excitations greater than 0.193334
Printed all double excitations greater than 0.051205
*******************************************************************************
--------------------------
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 0.1242330063 3.3805520656
2 0.3830433998 10.4231411211
3 0.4954521316 13.4819383106
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.398275743400347
@@ 3 2 -124.139465349885739
@@ 3 3 -124.027056618086235
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6888 %
Double Excitation Contribution (+/-): 0.0696 % / 0.2417 %
||T1||/||T2|| : 17.8967
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 | | 0.859410 |
| 3 1 | 2 3 | 64 | | -0.489342 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.014508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.199689
Printed all double excitations greater than 0.011158
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3178 %
Double Excitation Contribution (+/-): 0.1271 % / 0.5552 %
||T1||/||T2|| : 12.0655
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 | | 0.497727 |
| 3 1 | 2 3 | 64 | | 0.840451 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.031790 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | 0.018264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.199317
Printed all double excitations greater than 0.016519
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7522 %
Double Excitation Contribution (+/-): 0.6946 % / 1.5532 %
||T1||/||T2|| : 6.5946
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 | | 0.867537 |
| 3 1 | 2 2 | 33 | | -0.430826 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.036257 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | 0.037319 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | 0.033939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.197739
Printed all double excitations greater than 0.029985
*******************************************************************************
--------------------------
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. 33
Start vector guessed from diagonal
... selected element no. 80
Start vector guessed from diagonal
... selected element no. 49
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4111591083 11.1882084663
2 0.4113276585 11.1927949509
3 0.5192676603 14.1299918129
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.111349641427012
@@ 4 2 -124.111181091214789
@@ 4 3 -124.003241089360912
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7558 %
Double Excitation Contribution : 7.2442 %
||T1||/||T2|| : 3.5783
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 | | 0.613783 |
| 2 3 | 2 1 | 81 | | -0.279522 |
| 3 2 | 1 1 | 49 | | 0.613783 |
| 3 2 | 2 1 | 50 | | -0.279522 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.072094 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.065654 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.065654 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.072094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.192620
Printed all double excitations greater than 0.053830
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1928 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3342 %
Double Excitation Contribution : 6.6658 %
||T1||/||T2|| : 3.7419
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 | | -0.615593 |
| 2 3 | 2 1 | 81 | | 0.279378 |
| 3 2 | 1 1 | 49 | | 0.615593 |
| 3 2 | 2 1 | 50 | | -0.279378 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.063256 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.063256 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.063256 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.063256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.193219
Printed all double excitations greater than 0.051637
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1300 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3785 %
Double Excitation Contribution : 4.6215 %
||T1||/||T2|| : 4.5429
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 | | 0.972197 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.127902 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.045252 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.045252 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | -0.075158 |
| 4 1 1 1 | 7 13 1 2 | 7 68 | 34273 | -0.058394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.195324
Printed all double excitations greater than 0.042995
*******************************************************************************
--------------------------
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. 33
Start vector guessed from diagonal
... selected element no. 80
Start vector guessed from diagonal
... selected element no. 49
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4010382079 10.9128047579
2 0.4107740900 11.1777315853
3 0.5122861865 13.9400162466
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.121470541790686
@@ 4 2 -124.111734659729976
@@ 4 3 -124.010222563175972
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8431 %
Double Excitation Contribution (+/-): 0.5977 % / 1.5592 %
||T1||/||T2|| : 6.7353
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 | | 0.625530 |
| 2 3 | 2 1 | 81 | | -0.285901 |
| 3 2 | 1 1 | 49 | | 0.625530 |
| 3 2 | 2 1 | 50 | | -0.285901 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.030489 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.030489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.197831
Printed all double excitations greater than 0.029372
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5982 %
Double Excitation Contribution (+/-): 0.6292 % / 1.7726 %
||T1||/||T2|| : 6.3745
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 | | -0.630001 |
| 2 3 | 2 1 | 81 | | 0.284467 |
| 3 2 | 1 1 | 49 | | 0.630001 |
| 3 2 | 2 1 | 50 | | -0.284467 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.035648 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.035648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.197584
Printed all double excitations greater than 0.030996
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4239 %
Double Excitation Contribution (+/-): 0.1002 % / 0.4760 %
||T1||/||T2|| : 13.1368
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 | | 0.988042 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.028445 |
| 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | 0.018682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.199423
Printed all double excitations greater than 0.015180
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 : -124.5225087496865370
Iter. 1: Coupled cluster CCSD energy : -124.5150543005057671
Iter. 2: Coupled cluster CCSD energy : -124.5235571596257103
Iter. 3: Coupled cluster CCSD energy : -124.5260944412323880
Iter. 4: Coupled cluster CCSD energy : -124.5255333873731018
Iter. 5: Coupled cluster CCSD energy : -124.5255920577828022
Iter. 6: Coupled cluster CCSD energy : -124.5255651792835323
Iter. 7: Coupled cluster CCSD energy : -124.5255613403838453
Iter. 8: Coupled cluster CCSD energy : -124.5255607509755578
Iter. 9: Coupled cluster CCSD energy : -124.5255608845642286
Iter. 10: Coupled cluster CCSD energy : -124.5255605926454479
Iter. 11: Coupled cluster CCSD energy : -124.5255606108040496
Iter. 12: Coupled cluster CCSD energy : -124.5255605984615954
Iter. 13: Coupled cluster CCSD energy : -124.5255606032812921
CCSD energy converged to within 0.10D-07 is -124.525560603281
Final 2-norm of the CC vector function: 1.84241049D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1611546683
Total RSTAR energy: -124.5225087497
Total CCSD energy: -124.5255606033
+--------------------------------------------+
! 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 0.3405786603 9.2676167798
2 0.3640648283 9.9067079202
3 0.4722543194 12.8506937301
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.184981942956455
@@ 1 2 -124.161495774982868
@@ 1 3 -124.053306283877887
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2676 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2143 %
Double Excitation Contribution : 4.7857 %
||T1||/||T2|| : 4.4604
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 | | 0.868890 |
| 1 1 | 2 3 | 112 | | 0.387561 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.085945 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.069681 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | 0.055351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.195156
Printed all double excitations greater than 0.043753
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0429 %
Double Excitation Contribution : 6.9571 %
||T1||/||T2|| : 3.6570
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 | | -0.410347 |
| 1 1 | 2 3 | 112 | | 0.854947 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.093610 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.059667 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | 0.054396 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | 0.096190 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.096190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.192917
Printed all double excitations greater than 0.052753
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 67.9984 %
Double Excitation Contribution : 32.0016 %
||T1||/||T2|| : 1.4577
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 | | -0.515925 |
| 2 2 | 2 1 | 167 | | 0.203120 |
| 3 3 | 1 1 | 197 | | -0.515925 |
| 3 3 | 2 1 | 198 | | 0.203120 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | -0.253951 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | 0.245961 |
| 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | -0.253951 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.245961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9300
Printed all single excitations greater than 0.164922
Printed all double excitations greater than 0.113140
--------------------------
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 0.3043685447 8.2822894113
2 0.3397077335 9.2439176559
3 0.3965972775 10.7919608934
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.221192058579362
@@ 1 2 -124.185852869762812
@@ 1 3 -124.128963325829986
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0125 %
Double Excitation Contribution (+/-): 0.1738 % / 0.8137 %
||T1||/||T2|| : 10.0132
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 | | 0.900248 |
| 1 1 | 3 3 | 113 | | 0.304855 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.024122 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | -0.025822 |
| 1 1 1 1 | 7 1 3 3 | 117 111 | (-) 6897 | 0.022566 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | 0.021879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9516
Printed all single excitations greater than 0.199010
Printed all double excitations greater than 0.019875
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1272 %
Double Excitation Contribution (+/-): 0.0909 % / 0.7819 %
||T1||/||T2|| : 10.6569
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 | | -0.228259 |
| 1 1 | 2 3 | 112 | | 0.935537 |
| 1 1 | 6 3 | 116 | | 0.210928 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.032229 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.025737 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.021721 |
| 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | 0.022080 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | (-) 27957 | -0.020849 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | (-) 41487 | -0.020849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.199125
Printed all double excitations greater than 0.018685
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0467 %
Double Excitation Contribution (+/-): 0.7735 % / 1.1798 %
||T1||/||T2|| : 7.0849
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 | | -0.617050 |
| 2 2 | 2 1 | 167 | | 0.290591 |
| 3 3 | 1 1 | 197 | | -0.617050 |
| 3 3 | 2 1 | 198 | | 0.290591 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | 0.035009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.198037
Printed all double excitations greater than 0.027952
*******************************************************************************
--------------------------
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 0.2346797634 6.3859612079
2 0.3957945443 10.7701174125
3 0.5278766108 14.3642532713
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.290880839891798
@@ 2 2 -124.129766059005050
@@ 2 3 -123.997683992502729
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7234 %
Double Excitation Contribution : 5.2766 %
||T1||/||T2|| : 4.2369
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 | | 0.898189 |
| 2 1 | 2 3 | 64 | | -0.339084 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.071178 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.086107 |
| 2 1 1 1 | 22 32 3 2 | 84 87 | 14188 | -0.052027 |
| 4 3 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.052027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.194652
Printed all double excitations greater than 0.045942
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0000 %
Double Excitation Contribution : 7.0000 %
||T1||/||T2|| : 3.6450
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 | | 0.348189 |
| 2 1 | 2 3 | 64 | | 0.873366 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.121309 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.127904 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.080717 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | 14414 | -0.058570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.192873
Printed all double excitations greater than 0.052915
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6087 %
Double Excitation Contribution : 11.3913 %
||T1||/||T2|| : 2.7890
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 | | 0.624367 |
| 1 2 | 2 1 | 95 | | 0.211165 |
| 2 1 | 1 2 | 32 | | -0.582881 |
| 2 1 | 2 2 | 33 | | 0.257923 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.154266 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.069990 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | -0.119449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9400
Printed all single excitations greater than 0.188264
Printed all double excitations greater than 0.067502
*******************************************************************************
--------------------------
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 0.1301702467 3.5421125945
2 0.3871916731 10.5360213799
3 0.5055999744 13.7580751602
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.395390356623608
@@ 2 2 -124.138368930172334
@@ 2 3 -124.019960628870734
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4895 %
Double Excitation Contribution (+/-): 0.0713 % / 0.4391 %
||T1||/||T2|| : 13.9605
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 | | 0.858722 |
| 2 1 | 2 3 | 64 | | -0.488500 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.023627 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.017832 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.014697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.199489
Printed all double excitations greater than 0.014290
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7987 %
Double Excitation Contribution (+/-): 0.1332 % / 1.0681 %
||T1||/||T2|| : 9.0687
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 | | 0.495735 |
| 2 1 | 2 3 | 64 | | 0.839215 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | 0.023545 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.048244 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | 0.032617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.198795
Printed all double excitations greater than 0.021921
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6503 %
Double Excitation Contribution (+/-): 0.5320 % / 1.8177 %
||T1||/||T2|| : 6.4466
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 | | 0.857257 |
| 2 1 | 2 2 | 33 | | -0.435604 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 44 1 1 | 5 44 | (-) 7057 | 0.006404 |
| 2 1 1 1 | 10 44 2 1 | 41 44 | (-) 7093 | -0.008597 |
| 2 1 1 1 | 12 44 2 1 | 43 44 | (-) 7095 | 0.014575 |
| 2 1 1 1 | 15 44 2 1 | 46 44 | (-) 7098 | 0.009761 |
| 2 1 1 1 | 17 44 2 1 | 48 44 | (-) 7100 | -0.024287 |
| 2 1 1 1 | 25 44 2 1 | 56 44 | (-) 7108 | -0.009922 |
| 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | -0.021507 |
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.024882 |
| 2 1 1 1 | 19 45 1 1 | 19 45 | (+) 7235 | 0.011021 |
| 2 1 1 1 | 19 45 1 1 | 19 45 | (-) 7235 | -0.012261 |
| 2 1 1 1 | 20 45 1 1 | 20 45 | (+) 7236 | 0.013743 |
| 2 1 1 1 | 20 45 1 1 | 20 45 | (-) 7236 | -0.016833 |
| 2 1 1 1 | 22 45 1 1 | 22 45 | (+) 7238 | -0.011097 |
| 2 1 1 1 | 22 45 1 1 | 22 45 | (-) 7238 | 0.012885 |
| 2 1 1 1 | 23 45 1 1 | 23 45 | (+) 7239 | -0.008914 |
| 2 1 1 1 | 23 45 1 1 | 23 45 | (-) 7239 | 0.011144 |
| 2 1 1 1 | 29 45 1 1 | 29 45 | (-) 7245 | 0.006836 |
| 2 1 1 1 | 2 46 1 1 | 2 46 | (-) 7382 | -0.010566 |
| 2 1 1 1 | 19 46 2 1 | 50 46 | (-) 7430 | -0.015171 |
| 2 1 1 1 | 20 46 2 1 | 51 46 | (-) 7431 | 0.010113 |
| 2 1 1 1 | 21 46 2 1 | 52 46 | (-) 7432 | 0.008601 |
| 2 1 1 1 | 24 46 2 1 | 55 46 | (-) 7435 | -0.006901 |
| 2 1 1 1 | 19 46 3 1 | 81 46 | (+) 7461 | 0.011311 |
| 2 1 1 1 | 19 46 3 1 | 81 46 | (-) 7461 | -0.013593 |
| 2 1 1 1 | 20 46 3 1 | 82 46 | (+) 7462 | -0.007422 |
| 2 1 1 1 | 20 46 3 1 | 82 46 | (-) 7462 | 0.008617 |
| 2 1 1 1 | 21 46 3 1 | 83 46 | (+) 7463 | -0.006660 |
| 2 1 1 1 | 21 46 3 1 | 83 46 | (-) 7463 | 0.008385 |
| 2 1 1 1 | 24 46 3 1 | 86 46 | (-) 7466 | -0.006437 |
| 2 1 1 1 | 26 32 1 2 | 26 87 | (+) 14130 | -0.016937 |
| 2 1 1 1 | 27 32 1 2 | 27 87 | (+) 14131 | -0.011151 |
| 2 1 1 1 | 27 32 1 2 | 27 87 | (-) 14131 | -0.011413 |
| 2 1 1 1 | 28 32 1 2 | 28 87 | (+) 14132 | -0.019018 |
| 2 1 1 1 | 28 32 1 2 | 28 87 | (-) 14132 | -0.017075 |
| 2 1 1 1 | 29 32 1 2 | 29 87 | (+) 14133 | -0.006201 |
| 2 1 1 1 | 29 32 1 2 | 29 87 | (-) 14133 | -0.016702 |
| 2 1 1 1 | 30 32 1 2 | 30 87 | (+) 14134 | 0.018816 |
| 2 1 1 1 | 30 32 1 2 | 30 87 | (-) 14134 | 0.007473 |
| 2 1 1 1 | 31 32 1 2 | 31 87 | (+) 14135 | -0.008595 |
| 2 1 1 1 | 31 32 1 2 | 31 87 | (-) 14135 | -0.013267 |
| 2 1 1 1 | 2 32 2 2 | 33 87 | (+) 14137 | 0.012854 |
| 2 1 1 1 | 2 32 2 2 | 33 87 | (-) 14137 | 0.014572 |
| 2 1 1 1 | 3 32 2 2 | 34 87 | (-) 14138 | 0.009902 |
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.025379 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.015975 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.012679 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | -0.009910 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | 0.012077 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.024735 |
| 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.014599 |
| 2 1 1 1 | 5 33 1 2 | 5 88 | (-) 14273 | 0.007593 |
| 2 1 1 1 | 27 33 3 2 | 89 88 | (+) 14357 | 0.014987 |
| 2 1 1 1 | 28 33 3 2 | 90 88 | (-) 14358 | 0.009072 |
| 2 1 1 1 | 29 33 3 2 | 91 88 | (+) 14359 | 0.011691 |
| 2 1 1 1 | 29 33 3 2 | 91 88 | (-) 14359 | 0.008972 |
| 2 1 1 1 | 30 33 3 2 | 92 88 | (-) 14360 | 0.010987 |
| 2 1 1 1 | 31 33 3 2 | 93 88 | (+) 14361 | -0.011895 |
| 2 1 1 1 | 4 34 3 2 | 66 89 | (+) 14498 | -0.006433 |
| 2 1 1 1 | 4 34 3 2 | 66 89 | (-) 14498 | 0.011122 |
| 1 1 2 1 | 3 44 1 1 | 96 44 | (-) 7148 | -0.018430 |
| 1 1 2 1 | 4 44 1 1 | 97 44 | (-) 7149 | -0.008433 |
| 1 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | -0.018626 |
| 1 1 2 1 | 6 44 1 1 | 99 44 | (-) 7151 | 0.009832 |
| 1 1 2 1 | 7 44 1 1 | 100 44 | (-) 7152 | 0.022122 |
| 1 1 2 1 | 8 44 1 1 | 101 44 | (-) 7153 | -0.008832 |
| 1 1 2 1 | 10 44 1 1 | 103 44 | (-) 7155 | 0.019796 |
| 1 1 2 1 | 11 44 1 1 | 104 44 | (-) 7156 | -0.006202 |
| 1 1 2 1 | 12 44 1 1 | 105 44 | (-) 7157 | -0.007088 |
| 1 1 2 1 | 13 45 1 1 | 106 45 | (-) 7322 | -0.006571 |
| 1 1 2 1 | 16 45 1 1 | 109 45 | (-) 7325 | -0.006825 |
| 1 1 2 1 | 18 45 1 1 | 111 45 | (-) 7327 | 0.013394 |
| 1 1 2 1 | 28 48 1 1 | 121 48 | (-) 7829 | 0.008899 |
| 1 1 2 1 | 33 48 1 1 | 126 48 | (-) 7834 | -0.007526 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | -0.006602 |
| 1 1 2 1 | 45 32 1 2 | 138 87 | (-) 14242 | 0.008007 |
| 1 1 2 1 | 1 33 1 2 | 94 88 | (-) 14362 | 0.010214 |
| 1 1 2 1 | 3 33 1 2 | 96 88 | (+) 14364 | -0.008075 |
| 1 1 2 1 | 3 33 1 2 | 96 88 | (-) 14364 | -0.007636 |
| 1 1 2 1 | 4 33 1 2 | 97 88 | (-) 14365 | -0.008001 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | -0.013527 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | -0.006468 |
| 4 1 3 1 | 6 43 1 1 | 154 43 | (+) 7042 | -0.008776 |
| 4 1 3 1 | 6 43 1 1 | 154 43 | (-) 7042 | 0.010414 |
| 4 1 3 1 | 11 43 1 1 | 159 43 | (+) 7047 | 0.006478 |
| 4 1 3 1 | 12 43 1 1 | 160 43 | (-) 7048 | 0.006822 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | 0.025370 |
| 4 1 3 1 | 4 44 1 1 | 152 44 | (-) 7204 | -0.013117 |
| 4 1 3 1 | 5 44 1 1 | 153 44 | (+) 7205 | 0.012052 |
| 4 1 3 1 | 5 44 1 1 | 153 44 | (-) 7205 | -0.016938 |
| 4 1 3 1 | 7 44 1 1 | 155 44 | (+) 7207 | -0.010496 |
| 4 1 3 1 | 7 44 1 1 | 155 44 | (-) 7207 | 0.012718 |
| 4 1 3 1 | 8 44 1 1 | 156 44 | (+) 7208 | -0.009637 |
| 4 1 3 1 | 8 44 1 1 | 156 44 | (-) 7208 | 0.011433 |
| 4 1 3 1 | 14 44 1 1 | 162 44 | (-) 7214 | 0.006793 |
| 4 1 3 1 | 11 45 1 1 | 159 45 | (-) 7375 | 0.019236 |
| 4 1 3 1 | 13 45 1 1 | 161 45 | (-) 7377 | 0.011684 |
| 4 1 3 1 | 14 45 1 1 | 162 45 | (-) 7378 | -0.006220 |
| 4 1 3 1 | 15 45 1 1 | 163 45 | (-) 7379 | -0.013074 |
| 4 3 1 1 | 15 25 3 1 | 47 25 | (-) 39915 | -0.016702 |
| 4 3 1 1 | 16 25 3 1 | 48 25 | (-) 39916 | 0.010987 |
| 4 3 1 1 | 1 18 1 2 | 1 49 | (-) 42509 | -0.006220 |
| 3 3 2 1 | 6 19 1 2 | 54 50 | (-) 42672 | 0.006202 |
| 2 3 3 1 | 22 26 1 1 | 101 26 | (-) 40079 | -0.009902 |
| 2 3 3 1 | 23 26 1 1 | 102 26 | (-) 40080 | 0.008001 |
| 2 3 3 1 | 31 17 1 2 | 110 48 | (+) 42508 | -0.006201 |
| 2 3 3 1 | 31 17 1 2 | 110 48 | (-) 42508 | 0.009832 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.019100 |
| 4 1 1 3 | 8 10 3 1 | 40 119 | (-) 50248 | 0.012744 |
| 2 1 3 3 | 14 11 1 1 | 93 120 | (-) 50411 | 0.008952 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.197636
Printed all double excitations greater than 0.006131
*******************************************************************************
--------------------------
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 0.2346797634 6.3859612079
2 0.3957945443 10.7701174125
3 0.5278766108 14.3642532713
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.290880839891798
@@ 3 2 -124.129766059005021
@@ 3 3 -123.997683992502715
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7234 %
Double Excitation Contribution : 5.2766 %
||T1||/||T2|| : 4.2369
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 | | 0.898189 |
| 3 1 | 2 3 | 64 | | -0.339084 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.071178 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.086107 |
| 3 1 1 1 | 22 32 3 2 | 84 87 | 14188 | 0.052027 |
| 4 2 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.052027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.194652
Printed all double excitations greater than 0.045942
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0000 %
Double Excitation Contribution : 7.0000 %
||T1||/||T2|| : 3.6450
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 | | 0.348189 |
| 3 1 | 2 3 | 64 | | 0.873366 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.121309 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.127904 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.080717 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | 14414 | -0.058570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.192873
Printed all double excitations greater than 0.052915
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6087 %
Double Excitation Contribution : 11.3913 %
||T1||/||T2|| : 2.7890
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 | | 0.624367 |
| 1 3 | 2 1 | 111 | | 0.211165 |
| 3 1 | 1 2 | 32 | | -0.582881 |
| 3 1 | 2 2 | 33 | | 0.257923 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.154266 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.069990 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | -0.119449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9400
Printed all single excitations greater than 0.188264
Printed all double excitations greater than 0.067502
*******************************************************************************
--------------------------
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 0.1301702467 3.5421125945
2 0.3871916731 10.5360213799
3 0.5055999744 13.7580751602
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.395390356623594
@@ 3 2 -124.138368930172305
@@ 3 3 -124.019960628870720
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4895 %
Double Excitation Contribution (+/-): 0.0713 % / 0.4391 %
||T1||/||T2|| : 13.9605
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 | | 0.858722 |
| 3 1 | 2 3 | 64 | | -0.488500 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.023627 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.017832 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.014697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.199489
Printed all double excitations greater than 0.014290
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7987 %
Double Excitation Contribution (+/-): 0.1332 % / 1.0681 %
||T1||/||T2|| : 9.0687
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 | | 0.495735 |
| 3 1 | 2 3 | 64 | | 0.839215 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.023545 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.048244 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | 0.032617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.198795
Printed all double excitations greater than 0.021921
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6503 %
Double Excitation Contribution (+/-): 0.5320 % / 1.8177 %
||T1||/||T2|| : 6.4466
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 | | 0.857257 |
| 3 1 | 2 2 | 33 | | -0.435604 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 44 1 1 | 5 44 | (-) 7057 | 0.006404 |
| 3 1 1 1 | 10 44 2 1 | 41 44 | (-) 7093 | -0.008597 |
| 3 1 1 1 | 12 44 2 1 | 43 44 | (-) 7095 | 0.014575 |
| 3 1 1 1 | 15 44 2 1 | 46 44 | (-) 7098 | 0.009761 |
| 3 1 1 1 | 17 44 2 1 | 48 44 | (-) 7100 | -0.024287 |
| 3 1 1 1 | 25 44 2 1 | 56 44 | (-) 7108 | -0.009922 |
| 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.025370 |
| 3 1 1 1 | 19 45 1 1 | 19 45 | (-) 7235 | -0.013117 |
| 3 1 1 1 | 20 45 1 1 | 20 45 | (+) 7236 | 0.012052 |
| 3 1 1 1 | 20 45 1 1 | 20 45 | (-) 7236 | -0.016938 |
| 3 1 1 1 | 22 45 1 1 | 22 45 | (+) 7238 | -0.010496 |
| 3 1 1 1 | 22 45 1 1 | 22 45 | (-) 7238 | 0.012718 |
| 3 1 1 1 | 23 45 1 1 | 23 45 | (+) 7239 | -0.009637 |
| 3 1 1 1 | 23 45 1 1 | 23 45 | (-) 7239 | 0.011433 |
| 3 1 1 1 | 29 45 1 1 | 29 45 | (-) 7245 | 0.006793 |
| 3 1 1 1 | 2 46 1 1 | 2 46 | (-) 7382 | -0.010566 |
| 3 1 1 1 | 19 46 2 1 | 50 46 | (-) 7430 | -0.013593 |
| 3 1 1 1 | 20 46 2 1 | 51 46 | (-) 7431 | 0.008617 |
| 3 1 1 1 | 21 46 2 1 | 52 46 | (-) 7432 | 0.008385 |
| 3 1 1 1 | 24 46 2 1 | 55 46 | (-) 7435 | -0.006437 |
| 3 1 1 1 | 19 46 3 1 | 81 46 | (-) 7461 | -0.015171 |
| 3 1 1 1 | 20 46 3 1 | 82 46 | (-) 7462 | 0.010113 |
| 3 1 1 1 | 21 46 3 1 | 83 46 | (-) 7463 | 0.008601 |
| 3 1 1 1 | 24 46 3 1 | 86 46 | (-) 7466 | -0.006901 |
| 3 1 1 1 | 26 32 1 2 | 26 87 | (+) 14130 | -0.016937 |
| 3 1 1 1 | 27 32 1 2 | 27 87 | (+) 14131 | -0.011151 |
| 3 1 1 1 | 27 32 1 2 | 27 87 | (-) 14131 | -0.011413 |
| 3 1 1 1 | 28 32 1 2 | 28 87 | (+) 14132 | -0.019018 |
| 3 1 1 1 | 28 32 1 2 | 28 87 | (-) 14132 | -0.017075 |
| 3 1 1 1 | 29 32 1 2 | 29 87 | (+) 14133 | 0.006201 |
| 3 1 1 1 | 29 32 1 2 | 29 87 | (-) 14133 | 0.016702 |
| 3 1 1 1 | 30 32 1 2 | 30 87 | (+) 14134 | 0.018816 |
| 3 1 1 1 | 30 32 1 2 | 30 87 | (-) 14134 | 0.007473 |
| 3 1 1 1 | 31 32 1 2 | 31 87 | (+) 14135 | -0.008595 |
| 3 1 1 1 | 31 32 1 2 | 31 87 | (-) 14135 | -0.013267 |
| 3 1 1 1 | 2 32 2 2 | 33 87 | (+) 14137 | 0.012854 |
| 3 1 1 1 | 2 32 2 2 | 33 87 | (-) 14137 | 0.014572 |
| 3 1 1 1 | 3 32 2 2 | 34 87 | (-) 14138 | -0.009902 |
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.025379 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.015975 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.012679 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | -0.009910 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.006602 |
| 3 1 1 1 | 5 33 1 2 | 5 88 | (-) 14273 | 0.008007 |
| 3 1 1 1 | 27 33 3 2 | 89 88 | (+) 14357 | 0.014987 |
| 3 1 1 1 | 28 33 3 2 | 90 88 | (-) 14358 | 0.009072 |
| 3 1 1 1 | 29 33 3 2 | 91 88 | (+) 14359 | 0.011691 |
| 3 1 1 1 | 29 33 3 2 | 91 88 | (-) 14359 | 0.008972 |
| 3 1 1 1 | 30 33 3 2 | 92 88 | (-) 14360 | -0.010987 |
| 3 1 1 1 | 31 33 3 2 | 93 88 | (+) 14361 | -0.011895 |
| 3 1 1 1 | 4 34 2 2 | 35 89 | (-) 14467 | 0.011122 |
| 4 1 2 1 | 3 44 1 1 | 96 44 | (-) 7148 | -0.018430 |
| 4 1 2 1 | 4 44 1 1 | 97 44 | (-) 7149 | -0.008433 |
| 4 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | -0.018626 |
| 4 1 2 1 | 6 44 1 1 | 99 44 | (-) 7151 | -0.009832 |
| 4 1 2 1 | 7 44 1 1 | 100 44 | (-) 7152 | 0.022122 |
| 4 1 2 1 | 8 44 1 1 | 101 44 | (-) 7153 | -0.008832 |
| 4 1 2 1 | 10 44 1 1 | 103 44 | (-) 7155 | 0.019796 |
| 4 1 2 1 | 11 44 1 1 | 104 44 | (-) 7156 | 0.006202 |
| 4 1 2 1 | 12 44 1 1 | 105 44 | (-) 7157 | -0.007088 |
| 4 1 2 1 | 13 45 1 1 | 106 45 | (-) 7322 | -0.006571 |
| 4 1 2 1 | 16 45 1 1 | 109 45 | (-) 7325 | -0.006825 |
| 4 1 2 1 | 1 33 1 2 | 94 88 | (-) 14362 | 0.010214 |
| 4 1 2 1 | 3 33 1 2 | 96 88 | (+) 14364 | -0.008075 |
| 4 1 2 1 | 3 33 1 2 | 96 88 | (-) 14364 | -0.007636 |
| 4 1 2 1 | 4 33 1 2 | 97 88 | (-) 14365 | 0.008001 |
| 1 1 3 1 | 45 43 1 1 | 154 43 | (+) 7042 | -0.008776 |
| 1 1 3 1 | 45 43 1 1 | 154 43 | (-) 7042 | 0.010414 |
| 1 1 3 1 | 50 43 1 1 | 159 43 | (+) 7047 | 0.006478 |
| 1 1 3 1 | 51 43 1 1 | 160 43 | (-) 7048 | 0.006822 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | 0.024882 |
| 1 1 3 1 | 43 44 1 1 | 152 44 | (-) 7204 | -0.012261 |
| 1 1 3 1 | 44 44 1 1 | 153 44 | (-) 7205 | -0.016833 |
| 1 1 3 1 | 46 44 1 1 | 155 44 | (-) 7207 | 0.012885 |
| 1 1 3 1 | 47 44 1 1 | 156 44 | (-) 7208 | 0.011144 |
| 1 1 3 1 | 53 44 1 1 | 162 44 | (-) 7214 | 0.006836 |
| 1 1 3 1 | 2 45 1 1 | 111 45 | (-) 7327 | 0.013394 |
| 1 1 3 1 | 50 45 1 1 | 159 45 | (-) 7375 | 0.019236 |
| 1 1 3 1 | 52 45 1 1 | 161 45 | (-) 7377 | 0.011684 |
| 1 1 3 1 | 53 45 1 1 | 162 45 | (-) 7378 | 0.006220 |
| 1 1 3 1 | 54 45 1 1 | 163 45 | (-) 7379 | -0.013074 |
| 1 1 3 1 | 12 48 1 1 | 121 48 | (-) 7829 | 0.008899 |
| 1 1 3 1 | 17 48 1 1 | 126 48 | (-) 7834 | -0.007526 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.024735 |
| 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | 0.014599 |
| 1 1 3 1 | 29 32 1 2 | 138 87 | (-) 14242 | 0.007593 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | -0.013527 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | -0.006468 |
| 4 2 1 1 | 15 25 3 1 | 47 25 | (-) 39915 | -0.016702 |
| 4 2 1 1 | 16 25 3 1 | 48 25 | (-) 39916 | 0.010987 |
| 4 2 1 1 | 1 18 1 2 | 1 49 | (-) 42509 | -0.006220 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | -0.012077 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.019100 |
| 4 2 1 1 | 16 11 1 3 | 16 73 | (-) 45164 | 0.012744 |
| 4 2 1 1 | 6 12 3 3 | 38 74 | (+) 45296 | -0.011311 |
| 4 2 1 1 | 7 12 3 3 | 39 74 | (+) 45297 | 0.007422 |
| 4 2 1 1 | 8 12 3 3 | 40 74 | (+) 45298 | 0.006660 |
| 3 2 2 1 | 6 19 1 2 | 54 50 | (-) 42672 | 0.006202 |
| 3 2 2 1 | 21 12 1 3 | 69 74 | (+) 45327 | 0.006433 |
| 3 2 2 1 | 21 12 1 3 | 69 74 | (-) 45327 | 0.008952 |
| 2 2 3 1 | 22 26 1 1 | 101 26 | (-) 40079 | -0.009902 |
| 2 2 3 1 | 23 26 1 1 | 102 26 | (-) 40080 | 0.008001 |
| 2 2 3 1 | 31 17 1 2 | 110 48 | (+) 42508 | -0.006201 |
| 2 2 3 1 | 31 17 1 2 | 110 48 | (-) 42508 | 0.009832 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | 0.021507 |
| 2 2 3 1 | 16 10 1 3 | 95 72 | (+) 45133 | -0.011021 |
| 2 2 3 1 | 17 10 1 3 | 96 72 | (+) 45134 | -0.013743 |
| 2 2 3 1 | 19 10 1 3 | 98 72 | (+) 45136 | 0.011097 |
| 2 2 3 1 | 20 10 1 3 | 99 72 | (+) 45137 | 0.008914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.197636
Printed all double excitations greater than 0.006131
*******************************************************************************
--------------------------
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 0.4040752974 10.9954481671
2 0.4232488182 11.5171862075
3 0.4449449543 12.1075681035
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.121485305887518
@@ 4 2 -124.102311785117237
@@ 4 3 -124.080615648989024
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9954 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 55.7541 %
Double Excitation Contribution : 44.2459 %
||T1||/||T2|| : 1.1225
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 | | 0.437782 |
| 2 3 | 2 1 | 81 | | -0.206232 |
| 3 2 | 1 1 | 49 | | 0.437782 |
| 3 2 | 2 1 | 50 | | -0.206232 |
| 4 1 | 1 3 | 33 | | 0.266459 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.478286 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.268526 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.268526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9552
Printed all single excitations greater than 0.149337
Printed all double excitations greater than 0.133035
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5473 %
Double Excitation Contribution : 6.4527 %
||T1||/||T2|| : 3.8076
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 | | -0.612804 |
| 2 3 | 2 1 | 81 | | 0.282552 |
| 3 2 | 1 1 | 49 | | 0.612804 |
| 3 2 | 2 1 | 50 | | -0.282552 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.014081 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.014081 |
| 4 2 2 1 | 15 1 1 1 | 108 1 | 108 | 0.011316 |
| 4 2 2 1 | 4 1 1 3 | 97 63 | 10265 | 0.024961 |
| 4 2 2 1 | 9 1 1 3 | 102 63 | 10270 | -0.014098 |
| 4 2 2 1 | 4 2 1 3 | 97 64 | 10429 | -0.015727 |
| 4 2 2 1 | 9 2 1 3 | 102 64 | 10434 | 0.011014 |
| 1 2 3 1 | 43 1 1 1 | 152 1 | 152 | 0.011316 |
| 1 2 3 1 | 40 1 1 3 | 149 63 | 10317 | -0.024961 |
| 1 2 3 1 | 41 1 1 3 | 150 63 | 10318 | -0.014098 |
| 1 2 3 1 | 40 2 1 3 | 149 64 | 10481 | 0.015727 |
| 1 2 3 1 | 41 2 1 3 | 150 64 | 10482 | 0.011014 |
| 3 1 1 2 | 1 1 3 1 | 63 94 | 15315 | 0.024961 |
| 3 1 1 2 | 2 1 3 1 | 64 94 | 15316 | -0.015727 |
| 3 1 1 2 | 1 2 3 1 | 63 95 | 15479 | 0.014098 |
| 3 1 1 2 | 2 2 3 1 | 64 95 | 15480 | -0.011014 |
| 3 1 1 2 | 1 4 1 1 | 1 97 | 15745 | -0.011316 |
| 3 1 1 2 | 1 20 3 1 | 63 113 | 18431 | 0.024961 |
| 3 1 1 2 | 2 20 3 1 | 64 113 | 18432 | -0.015727 |
| 3 1 1 2 | 1 25 3 1 | 63 118 | 19251 | -0.014098 |
| 3 1 1 2 | 2 25 3 1 | 64 118 | 19252 | 0.011014 |
| 3 1 1 2 | 1 31 1 1 | 1 124 | 20173 | 0.011316 |
| 4 1 1 1 | 11 45 1 2 | 11 100 | 37797 | -0.018091 |
| 4 1 1 1 | 16 45 1 2 | 16 100 | 37802 | 0.011441 |
| 4 1 1 1 | 7 46 1 2 | 7 101 | 37903 | 0.030330 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | 0.011416 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.025788 |
| 4 1 1 1 | 10 46 1 2 | 10 101 | 37906 | 0.016877 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | 37907 | -0.032993 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | 37910 | -0.024049 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | 38130 | -0.028614 |
| 4 1 1 1 | 16 48 1 2 | 16 103 | 38132 | -0.014512 |
| 4 1 1 1 | 1 48 2 2 | 17 103 | 38133 | -0.010376 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | 38134 | 0.017723 |
| 4 1 1 1 | 3 48 2 2 | 19 103 | 38135 | 0.010243 |
| 4 1 1 1 | 5 48 2 2 | 21 103 | 38137 | 0.011310 |
| 4 1 1 1 | 12 52 2 2 | 28 107 | 38584 | -0.012061 |
| 4 1 1 1 | 1 52 3 2 | 33 107 | 38589 | 0.011209 |
| 4 1 1 1 | 8 54 1 3 | 8 164 | 44834 | 0.018091 |
| 4 1 1 1 | 13 54 1 3 | 13 164 | 44839 | -0.011441 |
| 4 1 1 1 | 4 55 1 3 | 4 165 | 44940 | -0.030330 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | -0.011416 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | -0.025788 |
| 4 1 1 1 | 7 55 1 3 | 7 165 | 44943 | 0.016877 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | 44944 | 0.032993 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | 44947 | 0.024049 |
| 3 1 2 1 | 12 13 1 2 | 60 68 | 34326 | 0.016877 |
| 3 1 2 1 | 13 13 1 2 | 61 68 | 34327 | -0.010376 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | 37850 | -0.020132 |
| 3 1 2 1 | 19 45 1 2 | 67 100 | 37853 | -0.014631 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | 37855 | 0.030964 |
| 3 1 2 1 | 29 45 1 2 | 77 100 | 37863 | 0.011336 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.048088 |
| 3 1 2 1 | 15 46 1 2 | 63 101 | 37959 | 0.024495 |
| 3 1 2 1 | 16 46 1 2 | 64 101 | 37960 | 0.032811 |
| 3 1 2 1 | 18 46 1 2 | 66 101 | 37962 | -0.028856 |
| 3 1 2 1 | 19 46 1 2 | 67 101 | 37963 | -0.020908 |
| 3 1 2 1 | 23 46 1 2 | 71 101 | 37967 | -0.011534 |
| 3 1 2 1 | 24 46 1 2 | 72 101 | 37968 | -0.011771 |
| 3 1 2 1 | 26 47 1 2 | 74 102 | 38080 | 0.011116 |
| 3 1 2 1 | 28 47 1 2 | 76 102 | 38082 | -0.016738 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | 0.022936 |
| 3 1 2 1 | 22 48 1 2 | 70 103 | 38186 | -0.014250 |
| 3 1 2 1 | 23 48 1 2 | 71 103 | 38187 | -0.014605 |
| 3 1 2 1 | 25 48 1 2 | 73 103 | 38189 | 0.011621 |
| 3 1 2 1 | 26 48 1 2 | 74 103 | 38190 | 0.010648 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | 44887 | 0.020132 |
| 3 1 2 1 | 16 54 1 3 | 64 164 | 44890 | 0.014631 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | 44892 | -0.030964 |
| 3 1 2 1 | 26 54 1 3 | 74 164 | 44900 | -0.011336 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.048088 |
| 3 1 2 1 | 12 55 1 3 | 60 165 | 44996 | -0.024472 |
| 3 1 2 1 | 13 55 1 3 | 61 165 | 44997 | -0.027589 |
| 3 1 2 1 | 15 55 1 3 | 63 165 | 44999 | 0.021941 |
| 3 1 2 1 | 16 55 1 3 | 64 165 | 45000 | 0.017673 |
| 2 1 3 1 | 12 13 1 2 | 91 68 | 34357 | -0.016877 |
| 2 1 3 1 | 13 13 1 2 | 92 68 | 34358 | 0.010376 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.048088 |
| 2 1 3 1 | 15 46 1 2 | 94 101 | 37990 | 0.024472 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | 37991 | 0.027589 |
| 2 1 3 1 | 18 46 1 2 | 97 101 | 37993 | -0.021941 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | 37994 | -0.017673 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | 0.022959 |
| 2 1 3 1 | 22 48 1 2 | 101 103 | 38217 | -0.014250 |
| 2 1 3 1 | 23 48 1 2 | 102 103 | 38218 | -0.012200 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.048088 |
| 2 1 3 1 | 12 55 1 3 | 91 165 | 45027 | -0.024495 |
| 2 1 3 1 | 13 55 1 3 | 92 165 | 45028 | -0.032811 |
| 2 1 3 1 | 15 55 1 3 | 94 165 | 45030 | 0.028856 |
| 2 1 3 1 | 16 55 1 3 | 95 165 | 45031 | 0.020908 |
| 2 1 3 1 | 20 55 1 3 | 99 165 | 45035 | 0.011534 |
| 2 1 3 1 | 21 55 1 3 | 100 165 | 45036 | 0.011771 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | 45167 | 0.028614 |
| 4 2 1 2 | 13 2 1 1 | 13 167 | 45169 | 0.014512 |
| 4 2 1 2 | 14 2 1 1 | 14 167 | 45170 | -0.010376 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | 45171 | -0.017723 |
| 4 2 1 2 | 16 2 1 1 | 16 167 | 45172 | -0.010243 |
| 4 2 1 2 | 2 2 2 1 | 18 167 | 45174 | -0.011310 |
| 4 2 1 2 | 9 6 2 1 | 25 171 | 45621 | 0.012061 |
| 4 2 1 2 | 14 6 2 1 | 30 171 | 45626 | -0.011209 |
| 3 2 2 2 | 23 1 1 1 | 71 166 | 45117 | -0.011116 |
| 3 2 2 2 | 25 1 1 1 | 73 166 | 45119 | 0.016738 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | -0.022959 |
| 3 2 2 2 | 19 2 1 1 | 67 167 | 45223 | 0.014250 |
| 3 2 2 2 | 20 2 1 1 | 68 167 | 45224 | 0.012200 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | -0.022936 |
| 2 2 3 2 | 19 2 1 1 | 98 167 | 45254 | 0.014250 |
| 2 2 3 2 | 20 2 1 1 | 99 167 | 45255 | 0.014605 |
| 2 2 3 2 | 22 2 1 1 | 101 167 | 45257 | -0.011621 |
| 2 2 3 2 | 23 2 1 1 | 102 167 | 45258 | -0.010648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.193440
Printed all double excitations greater than 0.010161
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1076 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 56.0756 %
Double Excitation Contribution : 43.9244 %
||T1||/||T2|| : 1.1299
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 | | 0.404359 |
| 2 3 | 2 1 | 81 | | -0.181688 |
| 3 2 | 1 1 | 49 | | 0.404359 |
| 3 2 | 2 1 | 50 | | -0.181688 |
| 4 1 | 1 3 | 33 | | -0.386800 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.484853 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.266342 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.266342 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.149767
Printed all double excitations greater than 0.132551
*******************************************************************************
--------------------------
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 0.4008562362 10.9078530564
2 0.4106383367 11.1740375525
3 0.4451218848 12.1123826275
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.124704367073733
@@ 4 2 -124.114922266537960
@@ 4 3 -124.080438718483833
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.1885 %
Double Excitation Contribution (+/-): 0.7164 % / 21.0950 %
||T1||/||T2|| : 1.8933
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 | | -0.559677 |
| 2 3 | 2 1 | 81 | | 0.260957 |
| 3 2 | 1 1 | 49 | | 0.559677 |
| 3 2 | 2 1 | 50 | | -0.260957 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.327413 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.189812 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.189812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.176849
Printed all double excitations greater than 0.093405
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1740 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9275 %
Double Excitation Contribution (+/-): 0.5237 % / 1.5488 %
||T1||/||T2|| : 6.8740
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 | | 0.621536 |
| 2 3 | 2 1 | 81 | | -0.289220 |
| 3 2 | 1 1 | 49 | | 0.621536 |
| 3 2 | 2 1 | 50 | | -0.289220 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 2 1 1 3 | 95 63 | (-) 10263 | -0.006479 |
| 4 2 2 1 | 3 1 1 3 | 96 63 | (-) 10264 | -0.008344 |
| 4 2 2 1 | 4 1 1 3 | 97 63 | (-) 10265 | 0.011845 |
| 4 2 2 1 | 9 1 1 3 | 102 63 | (-) 10270 | -0.006697 |
| 4 2 2 1 | 4 2 1 3 | 97 64 | (-) 10429 | -0.007495 |
| 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | 0.012133 |
| 1 2 3 1 | 41 1 1 3 | 150 63 | (-) 10318 | 0.007077 |
| 1 2 3 1 | 40 2 1 3 | 149 64 | (-) 10481 | -0.007571 |
| 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | -0.012133 |
| 3 1 1 2 | 2 1 3 1 | 64 94 | (-) 15316 | 0.007571 |
| 3 1 1 2 | 1 2 3 1 | 63 95 | (-) 15479 | -0.007077 |
| 3 1 1 2 | 1 18 3 1 | 63 111 | (-) 18103 | 0.006479 |
| 3 1 1 2 | 1 19 3 1 | 63 112 | (-) 18267 | 0.008344 |
| 3 1 1 2 | 1 20 3 1 | 63 113 | (-) 18431 | 0.011845 |
| 3 1 1 2 | 2 20 3 1 | 64 113 | (-) 18432 | -0.007495 |
| 3 1 1 2 | 1 25 3 1 | 63 118 | (-) 19251 | -0.006697 |
| 4 1 1 1 | 11 45 1 2 | 11 100 | (+) 37797 | -0.005901 |
| 4 1 1 1 | 11 45 1 2 | 11 100 | (-) 37797 | 0.009259 |
| 4 1 1 1 | 16 45 1 2 | 16 100 | (-) 37802 | -0.005852 |
| 4 1 1 1 | 7 46 1 2 | 7 101 | (+) 37903 | 0.014409 |
| 4 1 1 1 | 7 46 1 2 | 7 101 | (-) 37903 | -0.015793 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | 0.008817 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | 0.017658 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | -0.013287 |
| 4 1 1 1 | 10 46 1 2 | 10 101 | (-) 37906 | -0.008218 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | (+) 37907 | -0.015574 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | (-) 37907 | 0.016889 |
| 4 1 1 1 | 12 46 1 2 | 12 101 | (+) 37908 | 0.006749 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | -0.012724 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | 0.012342 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | (+) 38130 | -0.011617 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | (-) 38130 | 0.014825 |
| 4 1 1 1 | 16 48 1 2 | 16 103 | (+) 38132 | -0.009886 |
| 4 1 1 1 | 16 48 1 2 | 16 103 | (-) 38132 | 0.007611 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | (+) 38134 | 0.008494 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | (-) 38134 | -0.009205 |
| 4 1 1 1 | 5 48 2 2 | 21 103 | (+) 38137 | 0.006750 |
| 4 1 1 1 | 5 48 2 2 | 21 103 | (-) 38137 | -0.005926 |
| 4 1 1 1 | 12 52 2 2 | 28 107 | (-) 38584 | 0.006223 |
| 4 1 1 1 | 8 54 1 3 | 8 164 | (+) 44834 | -0.005901 |
| 4 1 1 1 | 8 54 1 3 | 8 164 | (-) 44834 | 0.009259 |
| 4 1 1 1 | 13 54 1 3 | 13 164 | (-) 44839 | -0.005852 |
| 4 1 1 1 | 4 55 1 3 | 4 165 | (+) 44940 | 0.014409 |
| 4 1 1 1 | 4 55 1 3 | 4 165 | (-) 44940 | -0.015793 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | 0.008817 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | 0.017658 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | -0.013287 |
| 4 1 1 1 | 7 55 1 3 | 7 165 | (-) 44943 | 0.008218 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | (+) 44944 | -0.015574 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | (-) 44944 | 0.016889 |
| 4 1 1 1 | 9 55 1 3 | 9 165 | (+) 44945 | 0.006749 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | -0.012724 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | 0.012342 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (+) 37850 | -0.007219 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | 0.010377 |
| 3 1 2 1 | 19 45 1 2 | 67 100 | (-) 37853 | 0.007617 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (+) 37855 | 0.012487 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | -0.015969 |
| 3 1 2 1 | 29 45 1 2 | 77 100 | (-) 37863 | -0.005823 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.023424 |
| 3 1 2 1 | 15 46 1 2 | 63 101 | (-) 37959 | -0.011603 |
| 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | -0.016427 |
| 3 1 2 1 | 18 46 1 2 | 66 101 | (-) 37962 | 0.014850 |
| 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | 0.010612 |
| 3 1 2 1 | 23 46 1 2 | 71 101 | (-) 37967 | 0.005951 |
| 3 1 2 1 | 24 46 1 2 | 72 101 | (-) 37968 | 0.006109 |
| 3 1 2 1 | 26 47 1 2 | 74 102 | (-) 38080 | -0.005815 |
| 3 1 2 1 | 28 47 1 2 | 76 102 | (+) 38082 | -0.006297 |
| 3 1 2 1 | 28 47 1 2 | 76 102 | (-) 38082 | 0.008765 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | -0.010878 |
| 3 1 2 1 | 22 48 1 2 | 70 103 | (-) 38186 | 0.006374 |
| 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | 0.007245 |
| 3 1 2 1 | 25 48 1 2 | 73 103 | (-) 38189 | -0.005921 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (+) 44887 | -0.007219 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | 0.010377 |
| 3 1 2 1 | 16 54 1 3 | 64 164 | (-) 44890 | 0.007617 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (+) 44892 | 0.012487 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | -0.015969 |
| 3 1 2 1 | 26 54 1 3 | 74 164 | (-) 44900 | -0.005823 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.018756 |
| 3 1 2 1 | 12 55 1 3 | 60 165 | (-) 44996 | -0.010004 |
| 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | -0.013083 |
| 3 1 2 1 | 15 55 1 3 | 63 165 | (-) 44999 | 0.010847 |
| 3 1 2 1 | 16 55 1 3 | 64 165 | (-) 45000 | 0.008546 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.018756 |
| 2 1 3 1 | 15 46 1 2 | 94 101 | (-) 37990 | -0.010004 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | 0.009041 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | -0.013083 |
| 2 1 3 1 | 18 46 1 2 | 97 101 | (+) 37993 | -0.008139 |
| 2 1 3 1 | 18 46 1 2 | 97 101 | (-) 37993 | 0.010847 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | (+) 37994 | -0.007012 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | (-) 37994 | 0.008546 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | -0.009309 |
| 2 1 3 1 | 22 48 1 2 | 101 103 | (-) 38217 | 0.006445 |
| 2 1 3 1 | 23 48 1 2 | 102 103 | (-) 38218 | 0.005891 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.023424 |
| 2 1 3 1 | 12 55 1 3 | 91 165 | (-) 45027 | -0.011603 |
| 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | -0.016427 |
| 2 1 3 1 | 15 55 1 3 | 94 165 | (-) 45030 | 0.014850 |
| 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | 0.010612 |
| 2 1 3 1 | 20 55 1 3 | 99 165 | (-) 45035 | 0.005951 |
| 2 1 3 1 | 21 55 1 3 | 100 165 | (-) 45036 | 0.006109 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | (+) 45167 | -0.011617 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | (-) 45167 | 0.014825 |
| 4 2 1 2 | 13 2 1 1 | 13 167 | (+) 45169 | -0.009886 |
| 4 2 1 2 | 13 2 1 1 | 13 167 | (-) 45169 | 0.007611 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | (+) 45171 | 0.008494 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | (-) 45171 | -0.009205 |
| 4 2 1 2 | 2 2 2 1 | 18 167 | (+) 45174 | 0.006750 |
| 4 2 1 2 | 2 2 2 1 | 18 167 | (-) 45174 | -0.005926 |
| 4 2 1 2 | 9 6 2 1 | 25 171 | (-) 45621 | 0.006223 |
| 3 2 2 2 | 23 1 1 1 | 71 166 | (-) 45117 | -0.005815 |
| 3 2 2 2 | 25 1 1 1 | 73 166 | (+) 45119 | -0.006297 |
| 3 2 2 2 | 25 1 1 1 | 73 166 | (-) 45119 | 0.008765 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | -0.009309 |
| 3 2 2 2 | 19 2 1 1 | 67 167 | (-) 45223 | 0.006445 |
| 3 2 2 2 | 20 2 1 1 | 68 167 | (-) 45224 | 0.005891 |
| 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | -0.009041 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | -0.010878 |
| 2 2 3 2 | 19 2 1 1 | 98 167 | (-) 45254 | 0.006374 |
| 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | 0.007245 |
| 2 2 3 2 | 22 2 1 1 | 101 167 | (-) 45257 | -0.005921 |
| 2 2 3 2 | 8 8 1 1 | 87 173 | (+) 45903 | 0.008139 |
| 2 2 3 2 | 15 10 1 1 | 94 175 | (+) 46130 | 0.007012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.197917
Printed all double excitations greater than 0.005758
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.2009 %
Double Excitation Contribution (+/-): 0.6218 % / 23.1773 %
||T1||/||T2|| : 1.7894
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 | | -0.553518 |
| 2 3 | 2 1 | 81 | | 0.250742 |
| 3 2 | 1 1 | 49 | | 0.553518 |
| 3 2 | 2 1 | 50 | | -0.250742 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.345691 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.198242 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.198242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.174586
Printed all double excitations greater than 0.097569
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 : -124.5255606032812921
Iter. 1: Coupled cluster CC3 energy : -124.5396884390674472
Iter. 2: Coupled cluster CC3 energy : -124.5391519246455374
Iter. 3: Coupled cluster CC3 energy : -124.5397327366853375
Iter. 4: Coupled cluster CC3 energy : -124.5399427725044319
Iter. 5: Coupled cluster CC3 energy : -124.5399181969499551
Iter. 6: Coupled cluster CC3 energy : -124.5399142855527970
Iter. 7: Coupled cluster CC3 energy : -124.5399161082004298
Iter. 8: Coupled cluster CC3 energy : -124.5399154183335213
Iter. 9: Coupled cluster CC3 energy : -124.5399153829185366
Iter. 10: Coupled cluster CC3 energy : -124.5399153714631098
Iter. 11: Coupled cluster CC3 energy : -124.5399153439719129
Iter. 12: Coupled cluster CC3 energy : -124.5399153366078195
CC3 energy converged to within 0.10D-07 is -124.539915336608
Final 2-norm of the CC vector function: 1.65015676D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1611546683
Total RSTAR energy: -124.5255606033
Total CC3 energy: -124.5399153366
+--------------------------------------------+
! 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= 0.472254
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3321961376 9.0395167331
2 0.3595281182 9.7832577575
3 0.4505836652 12.2610052338
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.207719199016822
@@ 1 2 -124.180387218450520
@@ 1 3 -124.089331671359204
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8438 %
Double Excitation Contribution : 6.1562 %
||T1||/||T2|| : 3.9043
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 | | 0.866561 |
| 1 1 | 2 3 | 112 | | 0.378697 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.093846 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.071107 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | 0.061394 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | -0.055587 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | -0.055587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.193746
Printed all double excitations greater than 0.049624
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2491 %
Double Excitation Contribution : 8.7509 %
||T1||/||T2|| : 3.2292
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 | | -0.374686 |
| 1 1 | 2 3 | 112 | | 0.860765 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.097791 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.062113 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | 0.115597 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.115597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.191049
Printed all double excitations greater than 0.059164
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.5073 %
Double Excitation Contribution : 65.4927 %
||T1||/||T2|| : 0.7259
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 | | 0.168526 |
| 1 1 | 2 3 | 112 | | -0.164951 |
| 2 2 | 1 1 | 166 | | -0.333484 |
| 2 2 | 2 1 | 167 | | 0.134818 |
| 3 3 | 1 1 | 197 | | -0.333484 |
| 3 3 | 2 1 | 198 | | 0.134818 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | -0.389148 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | 0.363552 |
| 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | -0.389148 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.363552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9389
Printed all single excitations greater than 0.117486
Printed all double excitations greater than 0.161855
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= 0.450584
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.332328 9.043118
2 0.359597 9.785135
3 0.450803 12.266977
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= 0.450803
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.332327 9.043091
2 0.359597 9.785119
3 0.450802 12.266939
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 -124.089113600552366
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8590 %
Double Excitation Contribution : 6.1410 %
||T1||/||T2|| : 3.9095
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 | | 0.866567 |
| 1 1 | 2 3 | 112 | | 0.378861 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.093753 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.071099 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | 0.061345 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | -0.055434 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | -0.055434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.193762
Printed all double excitations greater than 0.049562
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2662 %
Double Excitation Contribution : 8.7338 %
||T1||/||T2|| : 3.2326
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 | | -0.375109 |
| 1 1 | 2 3 | 112 | | 0.860677 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.097735 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.062078 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | 0.115445 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.115445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.191067
Printed all double excitations greater than 0.059106
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.8065 %
Double Excitation Contribution : 65.1935 %
||T1||/||T2|| : 0.7307
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 | | 0.168323 |
| 1 1 | 2 3 | 112 | | -0.164295 |
| 2 2 | 1 1 | 166 | | -0.335562 |
| 2 2 | 2 1 | 167 | | 0.135642 |
| 3 3 | 1 1 | 197 | | -0.335562 |
| 3 3 | 2 1 | 198 | | 0.135642 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | -0.388109 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | 0.362718 |
| 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | -0.388109 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.362718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9390
Printed all single excitations greater than 0.117994
Printed all double excitations greater than 0.161485
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= 0.359597
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.332843 9.057122
2 0.359872 9.792617
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= 0.359872
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.332842 9.057090
2 0.359871 9.792599
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.180043916230574
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9203 %
Double Excitation Contribution : 6.0797 %
||T1||/||T2|| : 3.9304
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 | | 0.866553 |
| 1 1 | 2 3 | 112 | | 0.379501 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.093460 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.071099 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | 0.061178 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | -0.054766 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | -0.054766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.193825
Printed all double excitations greater than 0.049314
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7926 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3338 %
Double Excitation Contribution : 8.6662 %
||T1||/||T2|| : 3.2464
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 | | -0.376681 |
| 1 1 | 2 3 | 112 | | 0.860370 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.097559 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.061962 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | 0.114837 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.114837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.191137
Printed all double excitations greater than 0.058877
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.332842
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.332985 9.060996
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.332985
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.332985 9.060980
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 -124.206930455724191
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9372 %
Double Excitation Contribution : 6.0628 %
||T1||/||T2|| : 3.9363
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 | | 0.866627 |
| 1 1 | 2 3 | 112 | | 0.379528 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.093376 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.071101 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | 0.061129 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | -0.054591 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | -0.054591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.193842
Printed all double excitations greater than 0.049245
--------------------------
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= 0.396597
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2979334200 8.1071807611
2 0.3366154115 9.1597712930
3 0.3928732833 10.6906258564
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.241981916588315
@@ 1 2 -124.203299925119509
@@ 1 3 -124.147042053354298
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6999 %
Double Excitation Contribution (+/-): 0.2462 % / 1.0540 %
||T1||/||T2|| : 8.7129
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 | | 0.898662 |
| 1 1 | 2 3 | 112 | | 0.208185 |
| 1 1 | 3 3 | 113 | | 0.294751 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.025951 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | -0.027385 |
| 1 1 1 1 | 7 1 3 3 | 117 111 | (-) 6897 | 0.023085 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | -0.023281 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | -0.023281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.198696
Printed all double excitations greater than 0.022805
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9330 %
Double Excitation Contribution (+/-): 0.1285 % / 0.9386 %
||T1||/||T2|| : 9.6290
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 | | -0.249894 |
| 1 1 | 2 3 | 112 | | 0.930433 |
| 1 1 | 6 3 | 116 | | 0.208450 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.034182 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.025971 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.022065 |
| 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | 0.022392 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | (-) 27957 | -0.022895 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | (-) 41487 | -0.022895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.198930
Printed all double excitations greater than 0.020659
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8648 %
Double Excitation Contribution (+/-): 1.4158 % / 1.7194 %
||T1||/||T2|| : 5.5584
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 | | -0.611372 |
| 2 2 | 2 1 | 167 | | 0.292926 |
| 3 3 | 1 1 | 197 | | -0.611372 |
| 3 3 | 2 1 | 198 | | 0.292926 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | 0.056552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.196840
Printed all double excitations greater than 0.035413
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= 0.392873
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.297945 8.107486
2 0.336621 9.159933
3 0.392880 10.690812
Converged root to diff. -0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.147035197443202
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6999 %
Double Excitation Contribution (+/-): 0.2462 % / 1.0539 %
||T1||/||T2|| : 8.7130
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 | | 0.898668 |
| 1 1 | 2 3 | 112 | | 0.208161 |
| 1 1 | 3 3 | 113 | | 0.294750 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.025950 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | -0.027385 |
| 1 1 1 1 | 7 1 3 3 | 117 111 | (-) 6897 | 0.023085 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | -0.023280 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | -0.023280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.198696
Printed all double excitations greater than 0.022805
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9330 %
Double Excitation Contribution (+/-): 0.1285 % / 0.9386 %
||T1||/||T2|| : 9.6291
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 | | -0.249861 |
| 1 1 | 2 3 | 112 | | 0.930442 |
| 1 1 | 6 3 | 116 | | 0.208450 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.034183 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.025972 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.022065 |
| 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | 0.022392 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | (-) 27957 | -0.022894 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | (-) 41487 | -0.022894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.198930
Printed all double excitations greater than 0.020659
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8668 %
Double Excitation Contribution (+/-): 1.4146 % / 1.7186 %
||T1||/||T2|| : 5.5603
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 | | -0.611382 |
| 2 2 | 2 1 | 167 | | 0.292930 |
| 3 3 | 1 1 | 197 | | -0.611382 |
| 3 3 | 2 1 | 198 | | 0.292930 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | 0.056509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.196842
Printed all double excitations greater than 0.035402
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= 0.336621
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.298205 8.114573
2 0.336767 9.163886
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= 0.336767
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.298205 8.114561
2 0.336766 9.163880
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.203148933456589
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7088 %
Double Excitation Contribution (+/-): 0.2441 % / 1.0471 %
||T1||/||T2|| : 8.7433
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 | | 0.898753 |
| 1 1 | 2 3 | 112 | | 0.207625 |
| 1 1 | 3 3 | 113 | | 0.294999 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.025890 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | -0.027360 |
| 1 1 1 1 | 7 1 3 3 | 117 111 | (-) 6897 | 0.023078 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | -0.023111 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | -0.023111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.198705
Printed all double excitations greater than 0.022726
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1639 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9377 %
Double Excitation Contribution (+/-): 0.1274 % / 0.9348 %
||T1||/||T2|| : 9.6508
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 | | -0.249169 |
| 1 1 | 2 3 | 112 | | 0.930609 |
| 1 1 | 6 3 | 116 | | 0.208524 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.034136 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.025978 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.022043 |
| 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | 0.022385 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | (-) 27957 | -0.022861 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | (-) 41487 | -0.022861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.198935
Printed all double excitations greater than 0.020613
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.298205
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.298374 8.119172
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.298374
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.298374 8.119160
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.241541699690501
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7144 %
Double Excitation Contribution (+/-): 0.2428 % / 1.0429 %
||T1||/||T2|| : 8.7626
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 | | 0.898746 |
| 1 1 | 2 3 | 112 | | 0.207516 |
| 1 1 | 3 3 | 113 | | 0.295168 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.025853 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | -0.027328 |
| 1 1 1 1 | 7 1 3 3 | 117 111 | (-) 6897 | 0.023067 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | -0.023008 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | -0.023008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.198710
Printed all double excitations greater than 0.022677
*******************************************************************************
--------------------------
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= 0.527877
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2320502942 6.3144097107
2 0.3905971694 10.6286896467
3 0.5147654986 14.0074817596
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.307865042436873
@@ 2 2 -124.149318167250556
@@ 2 3 -124.025149838039681
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8853 %
Double Excitation Contribution : 6.1147 %
||T1||/||T2|| : 3.9184
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 | | 0.898546 |
| 2 1 | 2 3 | 64 | | -0.327365 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.078579 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.091675 |
| 2 1 1 1 | 22 32 3 2 | 84 87 | 14188 | -0.053980 |
| 4 3 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.053980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.193789
Printed all double excitations greater than 0.049456
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3843 %
Double Excitation Contribution : 8.6157 %
||T1||/||T2|| : 3.2568
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 | | 0.332596 |
| 2 1 | 2 3 | 64 | | 0.870312 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.135217 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.141092 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.084948 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | 14414 | -0.061552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.191190
Printed all double excitations greater than 0.058705
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.7368 %
Double Excitation Contribution : 24.2632 %
||T1||/||T2|| : 1.7668
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 | | 0.302877 |
| 2 1 | 1 2 | 32 | | -0.709307 |
| 2 1 | 2 2 | 33 | | 0.323992 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.178962 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.101890 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.189876 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | -0.140229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8933
Printed all single excitations greater than 0.174054
Printed all double excitations greater than 0.098515
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= 0.514765
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232090 6.315489
2 0.390647 10.630059
3 0.514884 14.010697
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= 0.514884
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232090 6.315481
2 0.390647 10.630048
3 0.514883 14.010674
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 -124.025032510835700
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8898 %
Double Excitation Contribution : 6.1102 %
||T1||/||T2|| : 3.9200
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 | | 0.898538 |
| 2 1 | 2 3 | 64 | | -0.327435 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.078525 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.091653 |
| 2 1 1 1 | 22 32 3 2 | 84 87 | 14188 | -0.053973 |
| 4 3 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.053973 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.193794
Printed all double excitations greater than 0.049438
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6300 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3924 %
Double Excitation Contribution : 8.6076 %
||T1||/||T2|| : 3.2585
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 | | 0.332716 |
| 2 1 | 2 3 | 64 | | 0.870314 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.135129 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.141068 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.084937 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | 14414 | -0.061546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.191199
Printed all double excitations greater than 0.058678
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.8622 %
Double Excitation Contribution : 24.1378 %
||T1||/||T2|| : 1.7728
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 | | 0.304314 |
| 2 1 | 1 2 | 32 | | -0.709462 |
| 2 1 | 2 2 | 33 | | 0.324029 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.178973 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.101210 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.188770 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | -0.140193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8936
Printed all single excitations greater than 0.174198
Printed all double excitations greater than 0.098260
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= 0.390647
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232445 6.325145
2 0.391098 10.642309
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= 0.391098
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232444 6.325116
2 0.391096 10.642274
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 -124.148818943775353
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9338 %
Double Excitation Contribution : 6.0662 %
||T1||/||T2|| : 3.9351
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 | | 0.898487 |
| 2 1 | 2 3 | 64 | | -0.328134 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.078158 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.091434 |
| 2 1 1 1 | 22 32 3 2 | 84 87 | 14188 | -0.053862 |
| 4 3 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.053862 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.193839
Printed all double excitations greater than 0.049259
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4876 %
Double Excitation Contribution : 8.5124 %
||T1||/||T2|| : 3.2784
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 | | 0.333824 |
| 2 1 | 2 3 | 64 | | 0.870411 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.134393 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.140372 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.084755 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | 14414 | -0.061415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.191298
Printed all double excitations greater than 0.058352
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.232444
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232845 6.336043
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.232845
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232844 6.336021
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 -124.307070859557399
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9829 %
Double Excitation Contribution : 6.0171 %
||T1||/||T2|| : 3.9521
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 | | 0.898461 |
| 2 1 | 2 3 | 64 | | -0.328839 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.077755 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.091191 |
| 2 1 1 1 | 22 32 3 2 | 84 87 | 14188 | -0.053743 |
| 4 3 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.053743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.193890
Printed all double excitations greater than 0.049060
*******************************************************************************
--------------------------
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= 0.505600
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1304326479 3.5492528942
2 0.3820869475 10.3971147305
3 0.4936740209 13.4335534570
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.409482688756881
@@ 2 2 -124.157828389092359
@@ 2 3 -124.046241315713445
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3657 %
Double Excitation Contribution (+/-): 0.0924 % / 0.5418 %
||T1||/||T2|| : 12.5164
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 | | 0.861853 |
| 2 1 | 2 3 | 64 | | -0.482531 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.026366 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.019414 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.016409 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.199365
Printed all double excitations greater than 0.015928
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4700 %
Double Excitation Contribution (+/-): 0.1974 % / 1.3326 %
||T1||/||T2|| : 8.0224
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 | | 0.486537 |
| 2 1 | 2 3 | 64 | | 0.843411 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | 0.033681 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.051941 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | 0.033970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.198464
Printed all double excitations greater than 0.024739
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7127 %
Double Excitation Contribution (+/-): 2.0363 % / 6.2510 %
||T1||/||T2|| : 3.3267
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 | | 0.834237 |
| 2 1 | 2 2 | 33 | | -0.427684 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | 0.084665 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.100316 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.111798 |
| 4 1 1 3 | 8 10 3 1 | 40 119 | (-) 50248 | 0.061818 |
| 2 1 3 3 | 14 11 1 1 | 93 120 | (-) 50411 | 0.057802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.191534
Printed all double excitations greater than 0.057575
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= 0.493674
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130448 3.549678
2 0.382114 10.397862
3 0.493807 13.437173
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= 0.493807
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130448 3.549674
2 0.382114 10.397854
3 0.493807 13.437184
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 -124.046107896379127
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3660 %
Double Excitation Contribution (+/-): 0.0924 % / 0.5416 %
||T1||/||T2|| : 12.5190
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 | | 0.861837 |
| 2 1 | 2 3 | 64 | | -0.482560 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.026367 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.019417 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.016411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.199365
Printed all double excitations greater than 0.015925
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4702 %
Double Excitation Contribution (+/-): 0.1973 % / 1.3325 %
||T1||/||T2|| : 8.0229
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 | | 0.486596 |
| 2 1 | 2 3 | 64 | | 0.843380 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | 0.033677 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.051948 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | 0.033971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.198464
Printed all double excitations greater than 0.024737
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8695 %
Double Excitation Contribution (+/-): 1.9938 % / 6.1367 %
||T1||/||T2|| : 3.3615
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 | | 0.834912 |
| 2 1 | 2 2 | 33 | | -0.428055 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | 0.083191 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.098925 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.109946 |
| 4 1 1 3 | 8 10 3 1 | 40 119 | (-) 50248 | 0.060867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.191697
Printed all double excitations greater than 0.057028
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= 0.382114
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130619 3.554323
2 0.382546 10.409594
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= 0.382546
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130619 3.554312
2 0.382545 10.409571
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 -124.157370626486554
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3712 %
Double Excitation Contribution (+/-): 0.0915 % / 0.5374 %
||T1||/||T2|| : 12.5709
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 | | 0.861668 |
| 2 1 | 2 3 | 64 | | -0.482882 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.026271 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.019379 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.016363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.199370
Printed all double excitations greater than 0.015860
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4096 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4901 %
Double Excitation Contribution (+/-): 0.1933 % / 1.3166 %
||T1||/||T2|| : 8.0765
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 | | 0.487250 |
| 2 1 | 2 3 | 64 | | 0.843082 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | 0.033057 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.051793 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | 0.033931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.198484
Printed all double excitations greater than 0.024576
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.130619
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130950 3.563324
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.130950
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130950 3.563318
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 -124.408965823589540
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3817 %
Double Excitation Contribution (+/-): 0.0897 % / 0.5286 %
||T1||/||T2|| : 12.6782
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 | | 0.861360 |
| 2 1 | 2 3 | 64 | | -0.483475 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.026069 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.019284 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.016266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.199381
Printed all double excitations greater than 0.015726
*******************************************************************************
--------------------------
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= 0.527877
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2320502942 6.3144097107
2 0.3905971694 10.6286896467
3 0.5147654986 14.0074817596
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.307865042436873
@@ 3 2 -124.149318167250485
@@ 3 3 -124.025149838039681
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8853 %
Double Excitation Contribution : 6.1147 %
||T1||/||T2|| : 3.9184
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 | | 0.898546 |
| 3 1 | 2 3 | 64 | | -0.327365 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.078579 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.091675 |
| 3 1 1 1 | 22 32 3 2 | 84 87 | 14188 | 0.053980 |
| 4 2 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.053980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.193789
Printed all double excitations greater than 0.049456
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3843 %
Double Excitation Contribution : 8.6157 %
||T1||/||T2|| : 3.2568
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 | | 0.332596 |
| 3 1 | 2 3 | 64 | | 0.870312 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.135217 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.141092 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.084948 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | 14414 | -0.061552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.191190
Printed all double excitations greater than 0.058705
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.7368 %
Double Excitation Contribution : 24.2632 %
||T1||/||T2|| : 1.7668
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 | | 0.302877 |
| 3 1 | 1 2 | 32 | | -0.709307 |
| 3 1 | 2 2 | 33 | | 0.323992 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.178962 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.189876 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | -0.101890 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | -0.140229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8933
Printed all single excitations greater than 0.174054
Printed all double excitations greater than 0.098515
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= 0.514765
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232090 6.315489
2 0.390647 10.630059
3 0.514884 14.010697
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= 0.514884
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232090 6.315481
2 0.390647 10.630048
3 0.514883 14.010674
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 -124.025032510835715
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8898 %
Double Excitation Contribution : 6.1102 %
||T1||/||T2|| : 3.9200
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 | | 0.898538 |
| 3 1 | 2 3 | 64 | | -0.327435 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.078525 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.091653 |
| 3 1 1 1 | 22 32 3 2 | 84 87 | 14188 | 0.053973 |
| 4 2 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.053973 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.193794
Printed all double excitations greater than 0.049438
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6300 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3924 %
Double Excitation Contribution : 8.6076 %
||T1||/||T2|| : 3.2585
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 | | 0.332716 |
| 3 1 | 2 3 | 64 | | 0.870314 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.135129 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.141068 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.084937 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | 14414 | -0.061546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.191199
Printed all double excitations greater than 0.058678
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.8622 %
Double Excitation Contribution : 24.1378 %
||T1||/||T2|| : 1.7728
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 | | 0.304314 |
| 3 1 | 1 2 | 32 | | -0.709462 |
| 3 1 | 2 2 | 33 | | 0.324029 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.178973 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.188770 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | -0.101210 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | -0.140193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8936
Printed all single excitations greater than 0.174198
Printed all double excitations greater than 0.098260
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= 0.390647
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232445 6.325145
2 0.391098 10.642309
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= 0.391098
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232444 6.325116
2 0.391096 10.642274
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 -124.148818943775282
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9338 %
Double Excitation Contribution : 6.0662 %
||T1||/||T2|| : 3.9351
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 | | 0.898487 |
| 3 1 | 2 3 | 64 | | -0.328134 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.078158 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.091434 |
| 3 1 1 1 | 22 32 3 2 | 84 87 | 14188 | 0.053862 |
| 4 2 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.053862 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.193839
Printed all double excitations greater than 0.049259
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4876 %
Double Excitation Contribution : 8.5124 %
||T1||/||T2|| : 3.2784
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 | | 0.333824 |
| 3 1 | 2 3 | 64 | | 0.870411 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.134393 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.140372 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.084755 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | 14414 | -0.061415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.191298
Printed all double excitations greater than 0.058352
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.232444
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232845 6.336043
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.232845
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232844 6.336021
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 -124.307070859557399
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9829 %
Double Excitation Contribution : 6.0171 %
||T1||/||T2|| : 3.9521
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 | | 0.898461 |
| 3 1 | 2 3 | 64 | | -0.328839 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.077755 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.091191 |
| 3 1 1 1 | 22 32 3 2 | 84 87 | 14188 | 0.053743 |
| 4 2 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.053743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.193890
Printed all double excitations greater than 0.049060
*******************************************************************************
--------------------------
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= 0.505600
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1304326479 3.5492528942
2 0.3820869475 10.3971147305
3 0.4936740209 13.4335534570
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.409482688756881
@@ 3 2 -124.157828389092288
@@ 3 3 -124.046241315713445
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3657 %
Double Excitation Contribution (+/-): 0.0924 % / 0.5418 %
||T1||/||T2|| : 12.5164
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 | | 0.861853 |
| 3 1 | 2 3 | 64 | | -0.482531 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.026366 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.019414 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.016409 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.199365
Printed all double excitations greater than 0.015928
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4700 %
Double Excitation Contribution (+/-): 0.1974 % / 1.3326 %
||T1||/||T2|| : 8.0224
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 | | 0.486537 |
| 3 1 | 2 3 | 64 | | 0.843411 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.033681 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.051941 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | 0.033970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.198464
Printed all double excitations greater than 0.024739
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7127 %
Double Excitation Contribution (+/-): 2.0363 % / 6.2510 %
||T1||/||T2|| : 3.3267
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 | | 0.834237 |
| 3 1 | 2 2 | 33 | | -0.427684 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.100316 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | -0.084665 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.111798 |
| 4 2 1 1 | 16 11 1 3 | 16 73 | (-) 45164 | 0.061818 |
| 3 2 2 1 | 21 12 1 3 | 69 74 | (-) 45327 | 0.057802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.191534
Printed all double excitations greater than 0.057575
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= 0.493674
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130448 3.549678
2 0.382114 10.397862
3 0.493807 13.437173
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= 0.493807
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130448 3.549674
2 0.382114 10.397854
3 0.493807 13.437184
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 -124.046107896379112
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3660 %
Double Excitation Contribution (+/-): 0.0924 % / 0.5416 %
||T1||/||T2|| : 12.5190
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 | | 0.861837 |
| 3 1 | 2 3 | 64 | | -0.482560 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.026367 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.019417 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.016411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.199365
Printed all double excitations greater than 0.015925
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4702 %
Double Excitation Contribution (+/-): 0.1973 % / 1.3325 %
||T1||/||T2|| : 8.0229
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 | | 0.486596 |
| 3 1 | 2 3 | 64 | | 0.843380 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.033677 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.051948 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | 0.033971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.198464
Printed all double excitations greater than 0.024737
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8695 %
Double Excitation Contribution (+/-): 1.9938 % / 6.1367 %
||T1||/||T2|| : 3.3615
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 | | 0.834912 |
| 3 1 | 2 2 | 33 | | -0.428055 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.098925 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | -0.083191 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.109946 |
| 4 2 1 1 | 16 11 1 3 | 16 73 | (-) 45164 | 0.060867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.191697
Printed all double excitations greater than 0.057028
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= 0.382114
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130619 3.554323
2 0.382546 10.409594
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= 0.382546
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130619 3.554312
2 0.382545 10.409571
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 -124.157370626486482
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3712 %
Double Excitation Contribution (+/-): 0.0915 % / 0.5374 %
||T1||/||T2|| : 12.5709
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 | | 0.861668 |
| 3 1 | 2 3 | 64 | | -0.482882 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.026271 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.019379 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.016363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.199370
Printed all double excitations greater than 0.015860
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4096 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4901 %
Double Excitation Contribution (+/-): 0.1933 % / 1.3166 %
||T1||/||T2|| : 8.0765
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 | | 0.487250 |
| 3 1 | 2 3 | 64 | | 0.843082 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.033057 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.051793 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | 0.033931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.198484
Printed all double excitations greater than 0.024576
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.130619
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130950 3.563324
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.130950
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130950 3.563318
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 -124.408965823589540
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3817 %
Double Excitation Contribution (+/-): 0.0897 % / 0.5286 %
||T1||/||T2|| : 12.6782
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 | | 0.861360 |
| 3 1 | 2 3 | 64 | | -0.483475 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.026069 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.019284 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.016266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.199381
Printed all double excitations greater than 0.015726
*******************************************************************************
--------------------------
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= 0.444945
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3841174455 10.4523673913
2 0.4157145952 11.3121695712
3 0.4276417293 11.6367234013
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.155797891106431
@@ 4 2 -124.124200741425682
@@ 4 3 -124.112273607266360
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.5514 %
Double Excitation Contribution : 67.4486 %
||T1||/||T2|| : 0.6947
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 | | 0.306749 |
| 2 3 | 2 1 | 81 | | -0.148523 |
| 3 2 | 1 1 | 49 | | 0.306749 |
| 3 2 | 2 1 | 50 | | -0.148523 |
| 4 1 | 1 3 | 33 | | 0.280410 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.609231 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.335460 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.335460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9525
Printed all single excitations greater than 0.114108
Printed all double excitations greater than 0.164254
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5426 %
Double Excitation Contribution : 10.4574 %
||T1||/||T2|| : 2.9262
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 | | -0.596562 |
| 2 3 | 2 1 | 81 | | 0.283002 |
| 3 2 | 1 1 | 49 | | 0.596562 |
| 3 2 | 2 1 | 50 | | -0.283002 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.071035 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.071035 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.071035 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.071035 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9445
Printed all single excitations greater than 0.189254
Printed all double excitations greater than 0.064676
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.6367 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 69.4196 %
Double Excitation Contribution : 30.5804 %
||T1||/||T2|| : 1.5067
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 | | 0.504623 |
| 2 3 | 2 1 | 81 | | -0.237951 |
| 3 2 | 1 1 | 49 | | 0.504623 |
| 3 2 | 2 1 | 50 | | -0.237951 |
| 4 1 | 1 3 | 33 | | -0.229515 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.362993 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.194686 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.194686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9396
Printed all single excitations greater than 0.166637
Printed all double excitations greater than 0.110599
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= 0.427642
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.384284 10.456904
2 0.415776 11.313841
3 0.427738 11.639352
Converged root to diff. -0.000097 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -124.112177022140344
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.6689 %
Double Excitation Contribution : 67.3311 %
||T1||/||T2|| : 0.6966
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 | | 0.307493 |
| 2 3 | 2 1 | 81 | | -0.148880 |
| 3 2 | 1 1 | 49 | | 0.307493 |
| 3 2 | 2 1 | 50 | | -0.148880 |
| 4 1 | 1 3 | 33 | | 0.280454 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.608604 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.335201 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.335201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9525
Printed all single excitations greater than 0.114313
Printed all double excitations greater than 0.164111
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5815 %
Double Excitation Contribution : 10.4185 %
||T1||/||T2|| : 2.9323
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 | | -0.596704 |
| 2 3 | 2 1 | 81 | | 0.283038 |
| 3 2 | 1 1 | 49 | | 0.596704 |
| 3 2 | 2 1 | 50 | | -0.283038 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.070801 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.070801 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.070801 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.070801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9447
Printed all single excitations greater than 0.189295
Printed all double excitations greater than 0.064555
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.6394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 69.3724 %
Double Excitation Contribution : 30.6276 %
||T1||/||T2|| : 1.5050
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 | | 0.504325 |
| 2 3 | 2 1 | 81 | | -0.237781 |
| 3 2 | 1 1 | 49 | | 0.504325 |
| 3 2 | 2 1 | 50 | | -0.237781 |
| 4 1 | 1 3 | 33 | | -0.230157 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.363685 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.195127 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.195127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9398
Printed all single excitations greater than 0.166580
Printed all double excitations greater than 0.110684
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= 0.415776
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.384398 10.460008
2 0.415820 11.315030
Converged root to diff. -0.000044 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.124095628018168
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.7158 %
Double Excitation Contribution : 67.2842 %
||T1||/||T2|| : 0.6973
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 | | 0.307721 |
| 2 3 | 2 1 | 81 | | -0.148970 |
| 3 2 | 1 1 | 49 | | 0.307721 |
| 3 2 | 2 1 | 50 | | -0.148970 |
| 4 1 | 1 3 | 33 | | 0.280677 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.608360 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.335126 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.335126 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9525
Printed all single excitations greater than 0.114396
Printed all double excitations greater than 0.164054
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3150 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6065 %
Double Excitation Contribution : 10.3935 %
||T1||/||T2|| : 2.9362
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 | | -0.596797 |
| 2 3 | 2 1 | 81 | | 0.283058 |
| 3 2 | 1 1 | 49 | | 0.596797 |
| 3 2 | 2 1 | 50 | | -0.283058 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.070647 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.070647 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.070647 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.070647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9447
Printed all single excitations greater than 0.189321
Printed all double excitations greater than 0.064478
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.384398
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.384689 10.467924
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.384689
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.384687 10.467856
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.155228693643309
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.9696 %
Double Excitation Contribution : 67.0304 %
||T1||/||T2|| : 0.7013
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 | | 0.309325 |
| 2 3 | 2 1 | 81 | | -0.149721 |
| 3 2 | 1 1 | 49 | | 0.309325 |
| 3 2 | 2 1 | 50 | | -0.149721 |
| 4 1 | 1 3 | 33 | | 0.280795 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.607010 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.334521 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.334521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9525
Printed all single excitations greater than 0.114838
Printed all double excitations greater than 0.163744
*******************************************************************************
--------------------------
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= 0.445122
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3742291204 10.1832923770
2 0.4050105296 11.0208971302
3 0.4245172533 11.5517020822
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.165686216234548
@@ 4 2 -124.134904807000439
@@ 4 3 -124.115398083347429
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 44.2615 %
Double Excitation Contribution (+/-): 1.6310 % / 54.1074 %
||T1||/||T2|| : 0.8911
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 | | -0.419475 |
| 2 3 | 2 1 | 81 | | 0.200356 |
| 3 2 | 1 1 | 49 | | 0.419475 |
| 3 2 | 2 1 | 50 | | -0.200356 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.537000 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.307849 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.307849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.133059
Printed all double excitations greater than 0.149316
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6015 %
Double Excitation Contribution (+/-): 0.8304 % / 2.5680 %
||T1||/||T2|| : 5.3315
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 | | 0.614531 |
| 2 3 | 2 1 | 81 | | -0.292468 |
| 3 2 | 1 1 | 49 | | 0.614531 |
| 3 2 | 2 1 | 50 | | -0.292468 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 2 1 1 3 | 95 63 | (-) 10263 | -0.009070 |
| 4 2 2 1 | 3 1 1 3 | 96 63 | (-) 10264 | -0.010434 |
| 4 2 2 1 | 4 1 1 3 | 97 63 | (-) 10265 | 0.014878 |
| 4 2 2 1 | 9 1 1 3 | 102 63 | (-) 10270 | -0.007777 |
| 4 2 2 1 | 2 2 1 3 | 95 64 | (-) 10427 | 0.007582 |
| 4 2 2 1 | 4 2 1 3 | 97 64 | (-) 10429 | -0.009339 |
| 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | 0.015517 |
| 1 2 3 1 | 41 1 1 3 | 150 63 | (-) 10318 | 0.008274 |
| 1 2 3 1 | 40 2 1 3 | 149 64 | (-) 10481 | -0.009563 |
| 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | -0.015517 |
| 3 1 1 2 | 2 1 3 1 | 64 94 | (-) 15316 | 0.009563 |
| 3 1 1 2 | 1 2 3 1 | 63 95 | (-) 15479 | -0.008274 |
| 3 1 1 2 | 1 18 3 1 | 63 111 | (-) 18103 | 0.009070 |
| 3 1 1 2 | 2 18 3 1 | 64 111 | (-) 18104 | -0.007582 |
| 3 1 1 2 | 1 19 3 1 | 63 112 | (-) 18267 | 0.010434 |
| 3 1 1 2 | 1 20 3 1 | 63 113 | (-) 18431 | 0.014878 |
| 3 1 1 2 | 2 20 3 1 | 64 113 | (-) 18432 | -0.009339 |
| 3 1 1 2 | 1 25 3 1 | 63 118 | (-) 19251 | -0.007777 |
| 4 1 1 1 | 11 45 1 2 | 11 100 | (-) 37797 | 0.010182 |
| 4 1 1 1 | 7 46 1 2 | 7 101 | (+) 37903 | 0.020200 |
| 4 1 1 1 | 7 46 1 2 | 7 101 | (-) 37903 | -0.023989 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | 0.012212 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | -0.008481 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | 0.022740 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | -0.017947 |
| 4 1 1 1 | 10 46 1 2 | 10 101 | (-) 37906 | -0.010819 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | (+) 37907 | -0.019523 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | (-) 37907 | 0.021597 |
| 4 1 1 1 | 12 46 1 2 | 12 101 | (+) 37908 | 0.008642 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | -0.015230 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | 0.014785 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | (+) 38130 | -0.016192 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | (-) 38130 | 0.021644 |
| 4 1 1 1 | 16 48 1 2 | 16 103 | (+) 38132 | -0.012848 |
| 4 1 1 1 | 16 48 1 2 | 16 103 | (-) 38132 | 0.010508 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | (+) 38134 | 0.010874 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | (-) 38134 | -0.012085 |
| 4 1 1 1 | 5 48 2 2 | 21 103 | (+) 38137 | 0.008329 |
| 4 1 1 1 | 5 48 2 2 | 21 103 | (-) 38137 | -0.007407 |
| 4 1 1 1 | 12 52 2 2 | 28 107 | (-) 38584 | 0.008580 |
| 4 1 1 1 | 8 54 1 3 | 8 164 | (-) 44834 | 0.010182 |
| 4 1 1 1 | 4 55 1 3 | 4 165 | (+) 44940 | 0.020200 |
| 4 1 1 1 | 4 55 1 3 | 4 165 | (-) 44940 | -0.023989 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | 0.012212 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | -0.008481 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | 0.022740 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | -0.017947 |
| 4 1 1 1 | 7 55 1 3 | 7 165 | (-) 44943 | 0.010819 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | (+) 44944 | -0.019523 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | (-) 44944 | 0.021597 |
| 4 1 1 1 | 9 55 1 3 | 9 165 | (+) 44945 | 0.008642 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | -0.015230 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | 0.014785 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (+) 37850 | -0.009947 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | 0.013318 |
| 3 1 2 1 | 19 45 1 2 | 67 100 | (+) 37853 | -0.007596 |
| 3 1 2 1 | 19 45 1 2 | 67 100 | (-) 37853 | 0.009607 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (+) 37855 | 0.015066 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | -0.018740 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.035417 |
| 3 1 2 1 | 15 46 1 2 | 63 101 | (-) 37959 | -0.017882 |
| 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | -0.020391 |
| 3 1 2 1 | 18 46 1 2 | 66 101 | (-) 37962 | 0.017160 |
| 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | 0.011761 |
| 3 1 2 1 | 28 47 1 2 | 76 102 | (+) 38082 | -0.007888 |
| 3 1 2 1 | 28 47 1 2 | 76 102 | (-) 38082 | 0.010563 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | -0.017197 |
| 3 1 2 1 | 22 48 1 2 | 70 103 | (-) 38186 | 0.009993 |
| 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | 0.009362 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (+) 44887 | -0.009947 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | 0.013318 |
| 3 1 2 1 | 16 54 1 3 | 64 164 | (+) 44890 | -0.007596 |
| 3 1 2 1 | 16 54 1 3 | 64 164 | (-) 44890 | 0.009607 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (+) 44892 | 0.015066 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | -0.018740 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.030193 |
| 3 1 2 1 | 12 55 1 3 | 60 165 | (-) 44996 | -0.016207 |
| 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | -0.016795 |
| 3 1 2 1 | 15 55 1 3 | 63 165 | (-) 44999 | 0.012788 |
| 3 1 2 1 | 16 55 1 3 | 64 165 | (-) 45000 | 0.009641 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.030193 |
| 2 1 3 1 | 15 46 1 2 | 94 101 | (-) 37990 | -0.016207 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | 0.012601 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | -0.016795 |
| 2 1 3 1 | 18 46 1 2 | 97 101 | (+) 37993 | -0.009786 |
| 2 1 3 1 | 18 46 1 2 | 97 101 | (-) 37993 | 0.012788 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | (+) 37994 | -0.008399 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | (-) 37994 | 0.009641 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | -0.015453 |
| 2 1 3 1 | 22 48 1 2 | 101 103 | (-) 38217 | 0.010261 |
| 2 1 3 1 | 23 48 1 2 | 102 103 | (-) 38218 | 0.007793 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.035417 |
| 2 1 3 1 | 12 55 1 3 | 91 165 | (-) 45027 | -0.017882 |
| 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | -0.020391 |
| 2 1 3 1 | 15 55 1 3 | 94 165 | (-) 45030 | 0.017160 |
| 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | 0.011761 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | (+) 45167 | -0.016192 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | (-) 45167 | 0.021644 |
| 4 2 1 2 | 13 2 1 1 | 13 167 | (+) 45169 | -0.012848 |
| 4 2 1 2 | 13 2 1 1 | 13 167 | (-) 45169 | 0.010508 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | (+) 45171 | 0.010874 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | (-) 45171 | -0.012085 |
| 4 2 1 2 | 2 2 2 1 | 18 167 | (+) 45174 | 0.008329 |
| 4 2 1 2 | 2 2 2 1 | 18 167 | (-) 45174 | -0.007407 |
| 4 2 1 2 | 9 6 2 1 | 25 171 | (-) 45621 | 0.008580 |
| 3 2 2 2 | 25 1 1 1 | 73 166 | (+) 45119 | -0.007888 |
| 3 2 2 2 | 25 1 1 1 | 73 166 | (-) 45119 | 0.010563 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | -0.015453 |
| 3 2 2 2 | 19 2 1 1 | 67 167 | (-) 45223 | 0.010261 |
| 3 2 2 2 | 20 2 1 1 | 68 167 | (-) 45224 | 0.007793 |
| 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | -0.012601 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | -0.017197 |
| 2 2 3 2 | 19 2 1 1 | 98 167 | (-) 45254 | 0.009993 |
| 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | 0.009362 |
| 2 2 3 2 | 8 8 1 1 | 87 173 | (+) 45903 | 0.009786 |
| 2 2 3 2 | 15 10 1 1 | 94 175 | (+) 46130 | 0.008399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.196572
Printed all double excitations greater than 0.007374
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7569 %
Double Excitation Contribution (+/-): 0.8984 % / 8.3446 %
||T1||/||T2|| : 3.1335
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 | | -0.600718 |
| 2 3 | 2 1 | 81 | | 0.283013 |
| 3 2 | 1 1 | 49 | | 0.600718 |
| 3 2 | 2 1 | 50 | | -0.283013 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.171781 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.097193 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.097193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.190533
Printed all double excitations greater than 0.060805
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= 0.424517
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.374488 10.190349
2 0.405060 11.022242
3 0.424639 11.555016
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= 0.424639
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.374487 10.190314
2 0.405061 11.022260
3 0.424639 11.555021
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 -124.115276125742824
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 44.5258 %
Double Excitation Contribution (+/-): 1.6205 % / 53.8537 %
||T1||/||T2|| : 0.8959
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 | | -0.420725 |
| 2 3 | 2 1 | 81 | | 0.200950 |
| 3 2 | 1 1 | 49 | | 0.420725 |
| 3 2 | 2 1 | 50 | | -0.200950 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.535697 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.307162 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.307162 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | -0.148968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.133455
Printed all double excitations greater than 0.148962
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6162 %
Double Excitation Contribution (+/-): 0.8276 % / 2.5563 %
||T1||/||T2|| : 5.3435
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 | | 0.614590 |
| 2 3 | 2 1 | 81 | | -0.292466 |
| 3 2 | 1 1 | 49 | | 0.614590 |
| 3 2 | 2 1 | 50 | | -0.292466 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 2 1 1 3 | 95 63 | (-) 10263 | -0.009050 |
| 4 2 2 1 | 3 1 1 3 | 96 63 | (-) 10264 | -0.010416 |
| 4 2 2 1 | 4 1 1 3 | 97 63 | (-) 10265 | 0.014857 |
| 4 2 2 1 | 9 1 1 3 | 102 63 | (-) 10270 | -0.007769 |
| 4 2 2 1 | 2 2 1 3 | 95 64 | (-) 10427 | 0.007568 |
| 4 2 2 1 | 4 2 1 3 | 97 64 | (-) 10429 | -0.009327 |
| 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | 0.015489 |
| 1 2 3 1 | 41 1 1 3 | 150 63 | (-) 10318 | 0.008265 |
| 1 2 3 1 | 40 2 1 3 | 149 64 | (-) 10481 | -0.009547 |
| 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | -0.015489 |
| 3 1 1 2 | 2 1 3 1 | 64 94 | (-) 15316 | 0.009547 |
| 3 1 1 2 | 1 2 3 1 | 63 95 | (-) 15479 | -0.008265 |
| 3 1 1 2 | 1 18 3 1 | 63 111 | (-) 18103 | 0.009050 |
| 3 1 1 2 | 2 18 3 1 | 64 111 | (-) 18104 | -0.007568 |
| 3 1 1 2 | 1 19 3 1 | 63 112 | (-) 18267 | 0.010416 |
| 3 1 1 2 | 1 20 3 1 | 63 113 | (-) 18431 | 0.014857 |
| 3 1 1 2 | 2 20 3 1 | 64 113 | (-) 18432 | -0.009327 |
| 3 1 1 2 | 1 25 3 1 | 63 118 | (-) 19251 | -0.007769 |
| 4 1 1 1 | 11 45 1 2 | 11 100 | (-) 37797 | 0.010175 |
| 4 1 1 1 | 7 46 1 2 | 7 101 | (+) 37903 | 0.020146 |
| 4 1 1 1 | 7 46 1 2 | 7 101 | (-) 37903 | -0.023920 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | 0.012183 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | -0.008452 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | 0.022696 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | -0.017907 |
| 4 1 1 1 | 10 46 1 2 | 10 101 | (-) 37906 | -0.010799 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | (+) 37907 | -0.019494 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | (-) 37907 | 0.021563 |
| 4 1 1 1 | 12 46 1 2 | 12 101 | (+) 37908 | 0.008630 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | -0.015214 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | 0.014769 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | (+) 38130 | -0.016151 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | (-) 38130 | 0.021587 |
| 4 1 1 1 | 16 48 1 2 | 16 103 | (+) 38132 | -0.012824 |
| 4 1 1 1 | 16 48 1 2 | 16 103 | (-) 38132 | 0.010486 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | (+) 38134 | 0.010857 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | (-) 38134 | -0.012064 |
| 4 1 1 1 | 5 48 2 2 | 21 103 | (+) 38137 | 0.008318 |
| 4 1 1 1 | 5 48 2 2 | 21 103 | (-) 38137 | -0.007397 |
| 4 1 1 1 | 12 52 2 2 | 28 107 | (-) 38584 | 0.008562 |
| 4 1 1 1 | 8 54 1 3 | 8 164 | (-) 44834 | 0.010175 |
| 4 1 1 1 | 4 55 1 3 | 4 165 | (+) 44940 | 0.020146 |
| 4 1 1 1 | 4 55 1 3 | 4 165 | (-) 44940 | -0.023920 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | 0.012183 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | -0.008452 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | 0.022696 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | -0.017907 |
| 4 1 1 1 | 7 55 1 3 | 7 165 | (-) 44943 | 0.010799 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | (+) 44944 | -0.019494 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | (-) 44944 | 0.021563 |
| 4 1 1 1 | 9 55 1 3 | 9 165 | (+) 44945 | 0.008630 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | -0.015214 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | 0.014769 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (+) 37850 | -0.009915 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | 0.013286 |
| 3 1 2 1 | 19 45 1 2 | 67 100 | (+) 37853 | -0.007577 |
| 3 1 2 1 | 19 45 1 2 | 67 100 | (-) 37853 | 0.009588 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (+) 37855 | 0.015044 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | -0.018719 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.035262 |
| 3 1 2 1 | 15 46 1 2 | 63 101 | (-) 37959 | -0.017806 |
| 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | -0.020349 |
| 3 1 2 1 | 18 46 1 2 | 66 101 | (-) 37962 | 0.017141 |
| 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | 0.011751 |
| 3 1 2 1 | 28 47 1 2 | 76 102 | (+) 38082 | -0.007876 |
| 3 1 2 1 | 28 47 1 2 | 76 102 | (-) 38082 | 0.010551 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | -0.017122 |
| 3 1 2 1 | 22 48 1 2 | 70 103 | (-) 38186 | 0.009953 |
| 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | 0.009342 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (+) 44887 | -0.009915 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | 0.013286 |
| 3 1 2 1 | 16 54 1 3 | 64 164 | (+) 44890 | -0.007577 |
| 3 1 2 1 | 16 54 1 3 | 64 164 | (-) 44890 | 0.009588 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (+) 44892 | 0.015044 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | -0.018719 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.030043 |
| 3 1 2 1 | 12 55 1 3 | 60 165 | (-) 44996 | -0.016132 |
| 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | -0.016758 |
| 3 1 2 1 | 15 55 1 3 | 63 165 | (-) 44999 | 0.012774 |
| 3 1 2 1 | 16 55 1 3 | 64 165 | (-) 45000 | 0.009633 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.030043 |
| 2 1 3 1 | 15 46 1 2 | 94 101 | (-) 37990 | -0.016132 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | 0.012565 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | -0.016758 |
| 2 1 3 1 | 18 46 1 2 | 97 101 | (+) 37993 | -0.009773 |
| 2 1 3 1 | 18 46 1 2 | 97 101 | (-) 37993 | 0.012774 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | (+) 37994 | -0.008390 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | (-) 37994 | 0.009633 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | -0.015379 |
| 2 1 3 1 | 22 48 1 2 | 101 103 | (-) 38217 | 0.010220 |
| 2 1 3 1 | 23 48 1 2 | 102 103 | (-) 38218 | 0.007777 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.035262 |
| 2 1 3 1 | 12 55 1 3 | 91 165 | (-) 45027 | -0.017806 |
| 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | -0.020349 |
| 2 1 3 1 | 15 55 1 3 | 94 165 | (-) 45030 | 0.017141 |
| 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | 0.011751 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | (+) 45167 | -0.016151 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | (-) 45167 | 0.021587 |
| 4 2 1 2 | 13 2 1 1 | 13 167 | (+) 45169 | -0.012824 |
| 4 2 1 2 | 13 2 1 1 | 13 167 | (-) 45169 | 0.010486 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | (+) 45171 | 0.010857 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | (-) 45171 | -0.012064 |
| 4 2 1 2 | 2 2 2 1 | 18 167 | (+) 45174 | 0.008318 |
| 4 2 1 2 | 2 2 2 1 | 18 167 | (-) 45174 | -0.007397 |
| 4 2 1 2 | 9 6 2 1 | 25 171 | (-) 45621 | 0.008562 |
| 3 2 2 2 | 25 1 1 1 | 73 166 | (+) 45119 | -0.007876 |
| 3 2 2 2 | 25 1 1 1 | 73 166 | (-) 45119 | 0.010551 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | -0.015379 |
| 3 2 2 2 | 19 2 1 1 | 67 167 | (-) 45223 | 0.010220 |
| 3 2 2 2 | 20 2 1 1 | 68 167 | (-) 45224 | 0.007777 |
| 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | -0.012565 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | -0.017122 |
| 2 2 3 2 | 19 2 1 1 | 98 167 | (-) 45254 | 0.009953 |
| 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | 0.009342 |
| 2 2 3 2 | 8 8 1 1 | 87 173 | (+) 45903 | 0.009773 |
| 2 2 3 2 | 15 10 1 1 | 94 175 | (+) 46130 | 0.008390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.196587
Printed all double excitations greater than 0.007358
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7284 %
Double Excitation Contribution (+/-): 0.8950 % / 8.3766 %
||T1||/||T2|| : 3.1282
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 | | -0.600638 |
| 2 3 | 2 1 | 81 | | 0.282934 |
| 3 2 | 1 1 | 49 | | 0.600638 |
| 3 2 | 2 1 | 50 | | -0.282934 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.172565 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.097642 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.097642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.190503
Printed all double excitations greater than 0.060899
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= 0.405061
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.374727 10.196836
2 0.405115 11.023734
Converged root to diff. -0.000054 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.134800555026501
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 44.7738 %
Double Excitation Contribution (+/-): 1.6099 % / 53.6163 %
||T1||/||T2|| : 0.9004
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 | | -0.421907 |
| 2 3 | 2 1 | 81 | | 0.201484 |
| 3 2 | 1 1 | 49 | | 0.421907 |
| 3 2 | 2 1 | 50 | | -0.201484 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.534464 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.306522 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.306522 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | -0.148678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.133826
Printed all double excitations greater than 0.148629
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6305 %
Double Excitation Contribution (+/-): 0.8246 % / 2.5449 %
||T1||/||T2|| : 5.3552
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 | | 0.614652 |
| 2 3 | 2 1 | 81 | | -0.292456 |
| 3 2 | 1 1 | 49 | | 0.614652 |
| 3 2 | 2 1 | 50 | | -0.292456 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 2 1 1 3 | 95 63 | (-) 10263 | -0.009026 |
| 4 2 2 1 | 3 1 1 3 | 96 63 | (-) 10264 | -0.010399 |
| 4 2 2 1 | 4 1 1 3 | 97 63 | (-) 10265 | 0.014831 |
| 4 2 2 1 | 9 1 1 3 | 102 63 | (-) 10270 | -0.007761 |
| 4 2 2 1 | 2 2 1 3 | 95 64 | (-) 10427 | 0.007550 |
| 4 2 2 1 | 4 2 1 3 | 97 64 | (-) 10429 | -0.009313 |
| 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | 0.015460 |
| 1 2 3 1 | 41 1 1 3 | 150 63 | (-) 10318 | 0.008256 |
| 1 2 3 1 | 40 2 1 3 | 149 64 | (-) 10481 | -0.009531 |
| 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | -0.015460 |
| 3 1 1 2 | 2 1 3 1 | 64 94 | (-) 15316 | 0.009531 |
| 3 1 1 2 | 1 2 3 1 | 63 95 | (-) 15479 | -0.008256 |
| 3 1 1 2 | 1 18 3 1 | 63 111 | (-) 18103 | 0.009026 |
| 3 1 1 2 | 2 18 3 1 | 64 111 | (-) 18104 | -0.007550 |
| 3 1 1 2 | 1 19 3 1 | 63 112 | (-) 18267 | 0.010399 |
| 3 1 1 2 | 1 20 3 1 | 63 113 | (-) 18431 | 0.014831 |
| 3 1 1 2 | 2 20 3 1 | 64 113 | (-) 18432 | -0.009313 |
| 3 1 1 2 | 1 25 3 1 | 63 118 | (-) 19251 | -0.007761 |
| 4 1 1 1 | 11 45 1 2 | 11 100 | (-) 37797 | 0.010169 |
| 4 1 1 1 | 7 46 1 2 | 7 101 | (+) 37903 | 0.020085 |
| 4 1 1 1 | 7 46 1 2 | 7 101 | (-) 37903 | -0.023837 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | 0.012151 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | -0.008425 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | 0.022648 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | -0.017863 |
| 4 1 1 1 | 10 46 1 2 | 10 101 | (-) 37906 | -0.010776 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | (+) 37907 | -0.019462 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | (-) 37907 | 0.021525 |
| 4 1 1 1 | 12 46 1 2 | 12 101 | (+) 37908 | 0.008615 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | -0.015197 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | 0.014752 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | (+) 38130 | -0.016106 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | (-) 38130 | 0.021522 |
| 4 1 1 1 | 16 48 1 2 | 16 103 | (+) 38132 | -0.012798 |
| 4 1 1 1 | 16 48 1 2 | 16 103 | (-) 38132 | 0.010460 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | (+) 38134 | 0.010839 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | (-) 38134 | -0.012043 |
| 4 1 1 1 | 5 48 2 2 | 21 103 | (+) 38137 | 0.008307 |
| 4 1 1 1 | 5 48 2 2 | 21 103 | (-) 38137 | -0.007387 |
| 4 1 1 1 | 12 52 2 2 | 28 107 | (-) 38584 | 0.008541 |
| 4 1 1 1 | 8 54 1 3 | 8 164 | (-) 44834 | 0.010169 |
| 4 1 1 1 | 4 55 1 3 | 4 165 | (+) 44940 | 0.020085 |
| 4 1 1 1 | 4 55 1 3 | 4 165 | (-) 44940 | -0.023837 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | 0.012151 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | -0.008425 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | 0.022648 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | -0.017863 |
| 4 1 1 1 | 7 55 1 3 | 7 165 | (-) 44943 | 0.010776 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | (+) 44944 | -0.019462 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | (-) 44944 | 0.021525 |
| 4 1 1 1 | 9 55 1 3 | 9 165 | (+) 44945 | 0.008615 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | -0.015197 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | 0.014752 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (+) 37850 | -0.009888 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | 0.013259 |
| 3 1 2 1 | 19 45 1 2 | 67 100 | (+) 37853 | -0.007561 |
| 3 1 2 1 | 19 45 1 2 | 67 100 | (-) 37853 | 0.009571 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (+) 37855 | 0.015026 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | -0.018699 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.035126 |
| 3 1 2 1 | 15 46 1 2 | 63 101 | (-) 37959 | -0.017738 |
| 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | -0.020312 |
| 3 1 2 1 | 18 46 1 2 | 66 101 | (-) 37962 | 0.017123 |
| 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | 0.011743 |
| 3 1 2 1 | 28 47 1 2 | 76 102 | (+) 38082 | -0.007865 |
| 3 1 2 1 | 28 47 1 2 | 76 102 | (-) 38082 | 0.010539 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | -0.017055 |
| 3 1 2 1 | 22 48 1 2 | 70 103 | (-) 38186 | 0.009917 |
| 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | 0.009324 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (+) 44887 | -0.009888 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | 0.013259 |
| 3 1 2 1 | 16 54 1 3 | 64 164 | (+) 44890 | -0.007561 |
| 3 1 2 1 | 16 54 1 3 | 64 164 | (-) 44890 | 0.009571 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (+) 44892 | 0.015026 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | -0.018699 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.029905 |
| 3 1 2 1 | 12 55 1 3 | 60 165 | (-) 44996 | -0.016062 |
| 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | -0.016723 |
| 3 1 2 1 | 15 55 1 3 | 63 165 | (-) 44999 | 0.012759 |
| 3 1 2 1 | 16 55 1 3 | 64 165 | (-) 45000 | 0.009625 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.029905 |
| 2 1 3 1 | 15 46 1 2 | 94 101 | (-) 37990 | -0.016062 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | 0.012530 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | -0.016723 |
| 2 1 3 1 | 18 46 1 2 | 97 101 | (+) 37993 | -0.009761 |
| 2 1 3 1 | 18 46 1 2 | 97 101 | (-) 37993 | 0.012759 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | (+) 37994 | -0.008381 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | (-) 37994 | 0.009625 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | -0.015310 |
| 2 1 3 1 | 22 48 1 2 | 101 103 | (-) 38217 | 0.010183 |
| 2 1 3 1 | 23 48 1 2 | 102 103 | (-) 38218 | 0.007760 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.035126 |
| 2 1 3 1 | 12 55 1 3 | 91 165 | (-) 45027 | -0.017738 |
| 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | -0.020312 |
| 2 1 3 1 | 15 55 1 3 | 94 165 | (-) 45030 | 0.017123 |
| 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | 0.011743 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | (+) 45167 | -0.016106 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | (-) 45167 | 0.021522 |
| 4 2 1 2 | 13 2 1 1 | 13 167 | (+) 45169 | -0.012798 |
| 4 2 1 2 | 13 2 1 1 | 13 167 | (-) 45169 | 0.010460 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | (+) 45171 | 0.010839 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | (-) 45171 | -0.012043 |
| 4 2 1 2 | 2 2 2 1 | 18 167 | (+) 45174 | 0.008307 |
| 4 2 1 2 | 2 2 2 1 | 18 167 | (-) 45174 | -0.007387 |
| 4 2 1 2 | 9 6 2 1 | 25 171 | (-) 45621 | 0.008541 |
| 3 2 2 2 | 25 1 1 1 | 73 166 | (+) 45119 | -0.007865 |
| 3 2 2 2 | 25 1 1 1 | 73 166 | (-) 45119 | 0.010539 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | -0.015310 |
| 3 2 2 2 | 19 2 1 1 | 67 167 | (-) 45223 | 0.010183 |
| 3 2 2 2 | 20 2 1 1 | 68 167 | (-) 45224 | 0.007760 |
| 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | -0.012530 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | -0.017055 |
| 2 2 3 2 | 19 2 1 1 | 98 167 | (-) 45254 | 0.009917 |
| 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | 0.009324 |
| 2 2 3 2 | 8 8 1 1 | 87 173 | (+) 45903 | 0.009761 |
| 2 2 3 2 | 15 10 1 1 | 94 175 | (+) 46130 | 0.008381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.196602
Printed all double excitations greater than 0.007342
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.374727
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.375096 10.206874
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.375096
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.375094 10.206827
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.164821317276932
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 45.1532 %
Double Excitation Contribution (+/-): 1.5951 % / 53.2517 %
||T1||/||T2|| : 0.9073
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 | | -0.423697 |
| 2 3 | 2 1 | 81 | | 0.202315 |
| 3 2 | 1 1 | 49 | | 0.423697 |
| 3 2 | 2 1 | 50 | | -0.202315 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.532574 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.305528 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.305528 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | -0.148213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.134392
Printed all double excitations greater than 0.148117
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -124.1611546683
Total MP2 energy: -124.5166370294
Total CC2 energy: -124.5225087497
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3365949 | 9.15921 | 73874.041 | 97.07 |
| ^1A1 | 2 | 0.3643654 | 9.91489 | 79968.965 | 97.16 |
| ^1A1 | 3 | 0.4479780 | 12.19010 | 98319.810 | 92.08 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2983909 | 8.11963 | 65489.233 | 99.39 |
| ^3A1 | 2 | 0.3336365 | 9.07871 | 73224.742 | 99.52 |
| ^3A1 | 3 | 0.3894336 | 10.59703 | 85470.793 | 98.02 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2337969 | 6.36194 | 51312.495 | 97.02 |
| ^1B1 | 2 | 0.3944821 | 10.73440 | 86578.812 | 96.76 |
| ^1B1 | 3 | 0.5180665 | 14.09731 | 113702.462 | 93.45 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1242330 | 3.38055 | 27265.993 | 99.69 |
| ^3B1 | 2 | 0.3830434 | 10.42314 | 84068.308 | 99.32 |
| ^3B1 | 3 | 0.4954521 | 13.48194 | 108739.173 | 97.75 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2337969 | 6.36194 | 51312.495 | 97.02 |
| ^1B2 | 2 | 0.3944821 | 10.73440 | 86578.812 | 96.76 |
| ^1B2 | 3 | 0.5180665 | 14.09731 | 113702.462 | 93.45 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1242330 | 3.38055 | 27265.993 | 99.69 |
| ^3B2 | 2 | 0.3830434 | 10.42314 | 84068.308 | 99.32 |
| ^3B2 | 3 | 0.4954521 | 13.48194 | 108739.173 | 97.75 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4111591 | 11.18821 | 90238.993 | 92.76 |
| ^1A2 | 2 | 0.4113277 | 11.19279 | 90275.985 | 93.33 |
| ^1A2 | 3 | 0.5192677 | 14.12999 | 113966.077 | 95.38 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4010382 | 10.91280 | 88017.712 | 97.84 |
| ^3A2 | 2 | 0.4107741 | 11.17773 | 90154.491 | 97.60 |
| ^3A2 | 3 | 0.5122862 | 13.94002 | 112433.821 | 99.42 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.1859138508
2 ^1A1 -124.1581433337
3 ^1A1 -124.0745307292
1 ^3A1 -124.2241178461
2 ^3A1 -124.1888722735
3 ^3A1 -124.1330751580
1 ^1B1 -124.2887118178
2 ^1B1 -124.1280266516
3 ^1B1 -124.0044422078
1 ^3B1 -124.3982757434
2 ^3B1 -124.1394653499
3 ^3B1 -124.0270566181
1 ^1B2 -124.2887118178
2 ^1B2 -124.1280266516
3 ^1B2 -124.0044422078
1 ^3B2 -124.3982757434
2 ^3B2 -124.1394653499
3 ^3B2 -124.0270566181
1 ^1A2 -124.1113496414
2 ^1A2 -124.1111810912
3 ^1A2 -124.0032410894
1 ^3A2 -124.1214705418
2 ^3A2 -124.1117346597
3 ^3A2 -124.0102225632
Total SCF energy: -124.1611546683
Total RSTAR energy: -124.5225087497
Total CCSD energy: -124.5255606033
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3405787 | 9.26762 | 74748.375 | 95.21 |
| ^1A1 | 2 | 0.3640648 | 9.90671 | 79902.993 | 93.04 |
| ^1A1 | 3 | 0.4722543 | 12.85069 | 103647.842 | 68.00 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3043685 | 8.28229 | 66801.174 | 99.01 |
| ^3A1 | 2 | 0.3397077 | 9.24392 | 74557.229 | 99.13 |
| ^3A1 | 3 | 0.3965973 | 10.79196 | 87043.040 | 98.05 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2346798 | 6.38596 | 51506.254 | 94.72 |
| ^1B1 | 2 | 0.3957945 | 10.77012 | 86866.861 | 93.00 |
| ^1B1 | 3 | 0.5278766 | 14.36425 | 115855.523 | 88.61 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1301702 | 3.54211 | 28569.067 | 99.49 |
| ^3B1 | 2 | 0.3871917 | 10.53602 | 84978.749 | 98.80 |
| ^3B1 | 3 | 0.5056000 | 13.75808 | 110966.367 | 97.65 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2346798 | 6.38596 | 51506.254 | 94.72 |
| ^1B2 | 2 | 0.3957945 | 10.77012 | 86866.861 | 93.00 |
| ^1B2 | 3 | 0.5278766 | 14.36425 | 115855.523 | 88.61 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1301702 | 3.54211 | 28569.067 | 99.49 |
| ^3B2 | 2 | 0.3871917 | 10.53602 | 84978.749 | 98.80 |
| ^3B2 | 3 | 0.5056000 | 13.75808 | 110966.367 | 97.65 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4040753 | 10.99545 | 88684.276 | 55.75 |
| ^1A2 | 2 | 0.4232488 | 11.51719 | 92892.377 | 93.55 |
| ^1A2 | 3 | 0.4449450 | 12.10757 | 97654.129 | 56.08 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4008562 | 10.90785 | 87977.774 | 78.19 |
| ^3A2 | 2 | 0.4106383 | 11.17404 | 90124.697 | 97.93 |
| ^3A2 | 3 | 0.4451219 | 12.11238 | 97692.961 | 76.20 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.1849819430
2 ^1A1 -124.1614957750
3 ^1A1 -124.0533062839
1 ^3A1 -124.2211920586
2 ^3A1 -124.1858528698
3 ^3A1 -124.1289633258
1 ^1B1 -124.2908808399
2 ^1B1 -124.1297660590
3 ^1B1 -123.9976839925
1 ^3B1 -124.3953903566
2 ^3B1 -124.1383689302
3 ^3B1 -124.0199606289
1 ^1B2 -124.2908808399
2 ^1B2 -124.1297660590
3 ^1B2 -123.9976839925
1 ^3B2 -124.3953903566
2 ^3B2 -124.1383689302
3 ^3B2 -124.0199606289
1 ^1A2 -124.1214853059
2 ^1A2 -124.1023117851
3 ^1A2 -124.0806156490
1 ^3A2 -124.1247043671
2 ^3A2 -124.1149222665
3 ^3A2 -124.0804387185
Total SCF energy: -124.1611546683
Total RSTAR energy: -124.5255606033
Total CC3 energy: -124.5399153366
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3329849 | 9.06098 | 73081.733 | 93.94 |
| ^1A1 | 2 | 0.3598714 | 9.79260 | 78982.647 | 91.33 |
| ^1A1 | 3 | 0.4508017 | 12.26694 | 98939.544 | 34.81 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2983736 | 8.11916 | 65485.443 | 98.71 |
| ^3A1 | 2 | 0.3367664 | 9.16388 | 73911.682 | 98.94 |
| ^3A1 | 3 | 0.3928801 | 10.69081 | 86227.223 | 96.87 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2328445 | 6.33602 | 51103.455 | 93.98 |
| ^1B1 | 2 | 0.3910964 | 10.64227 | 85835.736 | 91.49 |
| ^1B1 | 3 | 0.5148828 | 14.01067 | 113003.717 | 75.86 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1309495 | 3.56332 | 28740.096 | 99.38 |
| ^3B1 | 2 | 0.3825447 | 10.40957 | 83958.858 | 98.49 |
| ^3B1 | 3 | 0.4938074 | 13.43718 | 108378.205 | 91.87 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2328445 | 6.33602 | 51103.455 | 93.98 |
| ^1B2 | 2 | 0.3910964 | 10.64227 | 85835.736 | 91.49 |
| ^1B2 | 3 | 0.5148828 | 14.01067 | 113003.717 | 75.86 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1309495 | 3.56332 | 28740.096 | 99.38 |
| ^3B2 | 2 | 0.3825447 | 10.40957 | 83958.858 | 98.49 |
| ^3B2 | 3 | 0.4938074 | 13.43718 | 108378.205 | 91.87 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3846866 | 10.46786 | 84428.958 | 32.97 |
| ^1A2 | 2 | 0.4158197 | 11.31503 | 91261.876 | 89.61 |
| ^1A2 | 3 | 0.4277383 | 11.63935 | 93877.708 | 69.37 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3750940 | 10.20683 | 82323.621 | 45.15 |
| ^3A2 | 2 | 0.4051148 | 11.02373 | 88912.417 | 96.63 |
| ^3A2 | 3 | 0.4246392 | 11.55502 | 93197.533 | 90.73 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.2069304557
2 ^1A1 -124.1800439162
3 ^1A1 -124.0891136006
1 ^3A1 -124.2415416997
2 ^3A1 -124.2031489335
3 ^3A1 -124.1470351974
1 ^1B1 -124.3070708596
2 ^1B1 -124.1488189438
3 ^1B1 -124.0250325108
1 ^3B1 -124.4089658236
2 ^3B1 -124.1573706265
3 ^3B1 -124.0461078964
1 ^1B2 -124.3070708596
2 ^1B2 -124.1488189438
3 ^1B2 -124.0250325108
1 ^3B2 -124.4089658236
2 ^3B2 -124.1573706265
3 ^3B2 -124.0461078964
1 ^1A2 -124.1552286936
2 ^1A2 -124.1240956280
3 ^1A2 -124.1121770221
1 ^3A2 -124.1648213173
2 ^3A2 -124.1348005550
3 ^3A2 -124.1152761257
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 48311.666 12160.601
Date and time (Linux) : Wed Jan 22 16:46:48 2020
Host name : nazare073.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 13 hours 25 minutes 19 seconds
Total wall time used in DALTON: 3 hours 22 minutes 43 seconds
Date and time (Linux) : Wed Jan 22 16:46:48 2020
Host name : nazare073.cluster
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