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BSE-PES/Data/diatomics/BF/QZ/bf_bf-23.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Jan 22 09:42:26 2020
Host name : nazare014.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/BF/QZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=5.0 Atoms=1
B 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 2.300
*******************************************************************
*********** 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 0.84382991 Isotope 1
5 : 0.00000000 0.00000000 -1.45617009 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 -1.4561700914
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.8438299086
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 : 1.217108 0.000000
Max interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr)
between atoms 2 and 1, "F " and "B ".
Min YX interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F B 1.217108
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 10.325287 0.000000 1.000000 0.000000
IC 10.325287 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 48945.76 MHz ( 1.632655 cm-1)
@ Nuclear repulsion energy : 19.565217391304 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 0.31361872 0.79713923 2.65897025
Time used in DERHAM is 0.12 seconds
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% )
HERMIT - Megabytes written: 133.668
Time used in TWOINT is 4.02 seconds
Total CPU time used in HERMIT: 4.31 seconds
Total wall time used in HERMIT: 1.09 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
-26.385064 -7.707069 -1.740876 -0.798485 -0.388773
-0.164834
Huckel EWMO eigenvalues for symmetry : 2
-0.773900 -0.266000
Huckel EWMO eigenvalues for symmetry : 3
-0.773900 -0.266000
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 09:42:27 2020
Host name : nazare014.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 140 | 60 32 32 16
@ Number of basis functions 140 | 60 32 32 16
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 1.16 seconds
WALL time used in FORMSUP is 0.57 seconds
@ 1 -123.963868903 2.07D+00 -1.24D+02 5 1 1 0
Virial theorem: -V/T = 1.996848
@ MULPOP B 0.31; F -0.31;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -124.151992795 4.10D-01 -1.88D-01 5 1 1 0
Virial theorem: -V/T = 1.998829
@ MULPOP B 0.12; F -0.12;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -124.164155885 1.07D-01 -1.22D-02 5 1 1 0
Virial theorem: -V/T = 1.999063
@ MULPOP B 0.11; F -0.11;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -124.165521031 2.93D-02 -1.37D-03 5 1 1 0
Virial theorem: -V/T = 1.999581
@ MULPOP B 0.11; F -0.11;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -124.165616781 1.59D-02 -9.58D-05 5 1 1 0
Virial theorem: -V/T = 1.999233
@ MULPOP B 0.11; F -0.11;
5 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 6 -124.165628664 2.38D-03 -1.19D-05 5 1 1 0
Virial theorem: -V/T = 1.999421
@ MULPOP B 0.11; F -0.11;
-----------------------------------------------------------------------------
@ 7 -124.165629285 2.82D-04 -6.20D-07 5 1 1 0
Virial theorem: -V/T = 1.999415
@ MULPOP B 0.11; F -0.11;
-----------------------------------------------------------------------------
@ 8 -124.165629296 4.70D-05 -1.12D-08 5 1 1 0
Virial theorem: -V/T = 1.999414
@ MULPOP B 0.11; F -0.11;
-----------------------------------------------------------------------------
@ 9 -124.165629296 6.35D-06 -4.05D-10 5 1 1 0
Virial theorem: -V/T = 1.999415
@ MULPOP B 0.11; F -0.11;
-----------------------------------------------------------------------------
@ 10 -124.165629296 1.32D-06 -9.09D-12 5 1 1 0
Virial theorem: -V/T = 1.999415
@ MULPOP B 0.11; F -0.11;
-----------------------------------------------------------------------------
@ 11 -124.165629296 2.80D-07 -2.27D-13 5 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -124.165629296253 2.80D-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 -26.38739783 -7.69666599 -1.72438195 -0.87417052 -0.39918299
0.11602211 0.15462018 0.36000931 0.37254508 0.46793335
0.52929965 0.63243153 0.87182370 1.06488671 1.14279606
1.17422935 1.18595895 1.33500643 1.48413698 1.91284112
1.93374146 2.19792553 2.37476820 2.41159950 2.69760799
2 B1 -0.76358753 0.08321290 0.23017652 0.44727139 0.64929620
0.73771643 1.17505907 1.21534735 1.45320412 1.53256110
2.11076325 2.47153913 2.70026453 3.33896737 3.81588973
3.93821310 4.07198187 4.47077520 4.69899959 5.04987060
5.30198960
3 B2 -0.76358753 0.08321290 0.23017652 0.44727139 0.64929620
0.73771643 1.17505907 1.21534735 1.45320412 1.53256110
2.11076325 2.47153913 2.70026453 3.33896737 3.81588973
3.93821310 4.07198187 4.47077520 4.69899959 5.04987060
5.30198960
4 A2 0.37254508 1.06488671 1.18595895 1.91284112 2.41159950
3.39205023 3.62663628 3.88176322 5.04066507 5.37335991
5.69631888 11.87218992 12.18877715 14.92697877 15.63123888
31.43734537
E(LUMO) : 0.08321290 au (symmetry 3)
- E(HOMO) : -0.39918299 au (symmetry 1)
------------------------------------------
gap : 0.48239589 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 2.460 0.894
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -124.165629296253
@ Nuclear repulsion: 19.565217391304
@ Electronic energy: -143.730846687558
@ Final gradient norm: 0.000000279591
Date and time (Linux) : Wed Jan 22 09:42:28 2020
Host name : nazare014.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 1.0011 -0.0147 0.0074 -0.0013 -0.1062 0.1038
2 B :s 0.0004 0.0077 0.2451 -0.4582 0.7559 -0.6472 0.7424
3 B :s -0.0006 -0.0067 0.0166 -0.0773 -0.0917 -3.5984 3.4003
4 B :s 0.0001 0.0054 -0.1173 0.2357 0.1456 3.1606 -4.5606
5 B :s -0.0001 -0.0023 -0.0622 0.1471 0.2376 6.9862 -4.9685
6 B :pz 0.0004 0.0295 0.2481 -0.3857 -0.5691 0.2455 -0.0393
7 B :pz -0.0009 -0.0174 -0.0087 -0.0264 0.0093 0.2300 0.6792
8 B :pz 0.0003 -0.0169 -0.1209 0.2342 0.0625 -2.0113 -3.1723
9 B :pz -0.0001 -0.0074 -0.0604 0.1040 0.0890 0.8800 1.5800
10 B :dxx -0.0000 -0.0001 -0.0051 0.0070 0.0064 0.1427 -0.1451
11 B :dyy -0.0000 -0.0001 -0.0051 0.0070 0.0064 0.1427 -0.1451
12 B :dzz -0.0001 -0.0001 0.0098 -0.0078 -0.0023 0.1527 -0.1319
13 B :dxx -0.0000 -0.0024 -0.0010 -0.0085 -0.0186 -1.1552 1.1761
14 B :dyy -0.0000 -0.0024 -0.0010 -0.0085 -0.0186 -1.1552 1.1761
15 B :dzz -0.0003 -0.0032 0.0131 -0.0536 -0.0440 -1.3515 1.1007
16 B :dxx -0.0000 -0.0004 -0.0020 -0.0052 -0.0173 -1.2889 1.0593
17 B :dyy -0.0000 -0.0004 -0.0020 -0.0052 -0.0173 -1.2889 1.0593
18 B :dzz 0.0000 -0.0006 0.0014 -0.0016 -0.0331 -1.4611 1.0402
19 B :fxxz 0.0000 0.0005 -0.0017 0.0023 0.0013 0.0082 0.0161
20 B :fyyz 0.0000 0.0005 -0.0017 0.0023 0.0013 0.0082 0.0161
21 B :fzzz 0.0000 0.0004 0.0037 -0.0042 -0.0008 -0.0016 0.0188
22 B :fxxz -0.0001 0.0004 0.0012 -0.0089 0.0020 0.1497 0.3005
23 B :fyyz -0.0001 0.0004 0.0012 -0.0089 0.0020 0.1497 0.3005
24 B :fzzz -0.0001 0.0001 0.0048 -0.0142 0.0003 0.1157 0.3056
25 B :g500 0.0000 0.0001 -0.0003 0.0005 0.0011 0.0460 -0.0495
26 B :g500 0.0000 0.0001 -0.0006 0.0011 0.0022 0.0920 -0.0991
27 B :g500 -0.0000 0.0001 -0.0009 0.0033 0.0027 0.1044 -0.0918
28 B :g500 0.0000 0.0001 -0.0003 0.0005 0.0011 0.0460 -0.0495
29 B :g500 -0.0000 0.0001 -0.0009 0.0033 0.0027 0.1044 -0.0918
30 B :g500 0.0000 -0.0000 0.0008 0.0010 0.0010 0.0541 -0.0416
31 F :s 1.0018 -0.0003 -0.0092 0.0000 -0.0003 0.0027 -0.0043
32 F :s 0.0072 0.0024 0.9120 0.2362 -0.0978 -0.1162 -0.1160
33 F :s 0.0002 -0.0005 0.0097 0.0080 -0.0030 -0.0746 0.0306
34 F :s -0.0023 0.0022 -0.0270 0.0404 -0.0018 -0.0786 -0.1320
35 F :s -0.0034 0.0030 -0.0535 0.0732 -0.0068 1.1967 0.1000
36 F :pz -0.0051 -0.0026 -0.1172 0.8778 0.1910 -0.0710 0.0469
37 F :pz 0.0030 0.0014 -0.0063 0.0141 0.0039 -0.0263 -0.0995
38 F :pz 0.0009 -0.0080 0.0258 -0.0966 -0.0142 0.1331 0.4270
39 F :pz 0.0012 -0.0003 0.0192 -0.0468 0.0038 -0.5108 -0.2405
46 F :dxx 0.0003 -0.0002 0.0040 0.0108 0.0003 -0.0733 0.0010
47 F :dyy 0.0003 -0.0002 0.0040 0.0108 0.0003 -0.0733 0.0010
48 F :dzz 0.0006 0.0014 0.0077 0.0039 -0.0002 -0.0293 -0.0086
52 F :fxxz 0.0001 0.0008 -0.0015 0.0068 0.0006 -0.0193 -0.0426
53 F :fyyz 0.0001 0.0008 -0.0015 0.0068 0.0006 -0.0193 -0.0426
54 F :fzzz 0.0000 0.0004 -0.0027 0.0086 0.0016 -0.0252 -0.0386
Orbital 8 9 10 11 12 13 14
1 B :s 0.1668 0.0000 -0.0732 -0.2927 -0.0095 0.1024 -0.0000
2 B :s 0.6255 0.0000 -0.2337 -0.6936 -0.0085 0.2913 -0.0000
3 B :s 5.0068 0.0000 -3.1522 -10.3693 -1.3160 4.1484 0.0000
4 B :s -11.4303 -0.0000 -2.1369 19.0791 -1.2877 -6.9227 -0.0000
5 B :s -3.8620 0.0000 6.1187 7.6192 2.2718 -2.8786 -0.0000
6 B :pz 0.0643 -0.0000 -0.2407 -0.1488 -0.6935 -1.2420 -0.0000
7 B :pz -1.1575 0.0000 0.6692 -0.7942 -2.7635 -1.4038 0.0000
8 B :pz 1.2803 0.0000 -9.2079 5.2525 7.9476 6.2207 0.0000
9 B :pz -0.6663 0.0000 1.1634 -1.0989 0.0558 -0.7978 0.0000
10 B :dxx -0.2146 -0.1317 0.0947 0.4625 -0.0310 -0.1083 -0.3305
11 B :dyy -0.2146 0.1317 0.0947 0.4625 -0.0310 -0.1083 0.3305
12 B :dzz -0.1969 -0.0000 0.1855 0.3316 0.2294 -0.2541 -0.0000
13 B :dxx 1.7737 0.7559 -0.8386 -3.6202 0.1017 0.9188 2.2927
14 B :dyy 1.7737 -0.7559 -0.8386 -3.6202 0.1017 0.9188 -2.2927
15 B :dzz 1.1328 0.0000 -1.8675 -2.9486 -2.0688 2.2462 0.0000
16 B :dxx 1.5325 -0.6628 -1.1287 -2.4634 -0.6655 1.0882 -0.5546
17 B :dyy 1.5325 0.6628 -1.1287 -2.4634 -0.6655 1.0882 0.5546
18 B :dzz 0.1513 0.0000 -2.8308 -2.5621 0.4204 0.2510 0.0000
19 B :fxxz -0.0252 0.0013 0.0131 -0.0159 -0.0382 -0.0464 -0.0156
20 B :fyyz -0.0252 -0.0013 0.0131 -0.0159 -0.0382 -0.0464 0.0156
21 B :fzzz -0.0456 -0.0000 -0.0155 -0.0218 -0.0752 -0.0194 -0.0000
22 B :fxxz -0.3311 -0.0140 0.5172 -0.3796 -1.0178 -0.6946 0.1615
23 B :fyyz -0.3311 0.0140 0.5172 -0.3796 -1.0178 -0.6946 -0.1615
24 B :fzzz -0.5673 0.0000 0.2626 -0.3570 -1.1428 -0.7226 0.0000
25 B :g500 -0.0711 -0.0632 0.0295 0.1550 -0.0208 -0.0225 -0.1746
26 B :g500 -0.1421 -0.0000 0.0590 0.3100 -0.0415 -0.0450 -0.0000
27 B :g500 -0.1132 -0.0636 0.1207 0.2554 0.1080 -0.1421 -0.1717
28 B :g500 -0.0711 0.0632 0.0295 0.1550 -0.0208 -0.0225 0.1746
29 B :g500 -0.1132 0.0636 0.1207 0.2554 0.1080 -0.1421 0.1717
30 B :g500 -0.0612 -0.0000 0.0662 0.1011 0.1168 -0.1200 -0.0000
31 F :s 0.0205 0.0000 0.0437 0.0041 -0.0231 0.0312 0.0000
32 F :s 0.0544 0.0000 0.4646 -0.1274 -0.0289 0.1863 0.0000
33 F :s -0.3064 0.0000 -0.6080 -0.0354 0.1943 -0.3020 0.0000
34 F :s -0.1306 -0.0000 -0.6974 0.2877 0.5549 -0.1294 -0.0000
35 F :s 6.0383 -0.0000 11.5714 -2.1596 0.3131 2.1431 -0.0000
36 F :pz 0.1936 -0.0000 -0.0480 0.1614 0.0289 -0.5455 -0.0000
37 F :pz 0.1847 -0.0000 0.0341 0.1788 0.0268 0.3701 -0.0000
38 F :pz -0.8630 0.0000 -0.2256 -0.7688 0.1043 -1.8226 0.0000
39 F :pz -1.6383 -0.0000 -2.9687 1.5379 -2.8627 1.0815 0.0000
40 F :dxx -0.0083 -0.0008 -0.0153 -0.0028 0.0087 -0.0099 0.0033
41 F :dyy -0.0083 0.0008 -0.0153 -0.0028 0.0087 -0.0099 -0.0033
42 F :dzz -0.0065 0.0000 -0.0129 -0.0007 0.0079 -0.0113 0.0000
43 F :dxx -0.0186 -0.0024 -0.0437 -0.0031 0.0208 -0.0190 0.0062
44 F :dyy -0.0186 0.0024 -0.0437 -0.0031 0.0208 -0.0190 -0.0062
45 F :dzz -0.0354 -0.0000 -0.0547 0.0003 -0.0086 -0.0245 -0.0000
46 F :dxx -0.2684 -0.0078 -0.6253 0.0365 0.2065 -0.2075 0.0500
47 F :dyy -0.2684 0.0078 -0.6253 0.0365 0.2065 -0.2075 -0.0500
48 F :dzz -0.1379 0.0000 -0.4039 0.0274 0.3731 -0.3284 0.0000
52 F :fxxz 0.0646 0.0003 -0.0119 0.0799 -0.0230 0.1799 0.0015
53 F :fyyz 0.0646 -0.0003 -0.0119 0.0799 -0.0230 0.1799 -0.0015
54 F :fzzz 0.0517 0.0000 -0.0315 0.0774 -0.0540 0.1936 -0.0000
56 F :g500 -0.0066 0.0000 -0.0117 -0.0017 0.0058 -0.0081 0.0000
57 F :g500 -0.0060 0.0000 -0.0118 -0.0007 0.0026 -0.0056 0.0004
59 F :g500 -0.0060 -0.0000 -0.0118 -0.0007 0.0026 -0.0056 -0.0004
Orbital 15
1 B :s -0.6553
2 B :s -3.8141
3 B :s -20.3204
4 B :s 44.4490
5 B :s 7.4575
6 B :pz -0.4803
7 B :pz 0.5207
8 B :pz 4.9637
9 B :pz -0.1691
10 B :dxx 0.9274
11 B :dyy 0.9274
12 B :dzz 0.5990
13 B :dxx -7.4229
14 B :dyy -7.4229
15 B :dzz -4.9134
16 B :dxx -3.0750
17 B :dyy -3.0750
18 B :dzz -2.0698
19 B :fxxz 0.0125
20 B :fyyz 0.0125
21 B :fzzz 0.0316
22 B :fxxz 0.0726
23 B :fyyz 0.0726
24 B :fzzz 0.3804
25 B :g500 0.3174
26 B :g500 0.6348
27 B :g500 0.4690
28 B :g500 0.3174
29 B :g500 0.4690
30 B :g500 0.1727
31 F :s -0.0499
32 F :s 0.0589
33 F :s 0.8092
34 F :s 1.4734
35 F :s -14.9461
36 F :pz -0.1515
37 F :pz -0.1484
38 F :pz 0.7139
39 F :pz 3.7500
40 F :dxx 0.0235
41 F :dyy 0.0235
42 F :dzz 0.0162
43 F :dxx 0.0617
44 F :dyy 0.0617
45 F :dzz 0.0639
46 F :dxx 0.8805
47 F :dyy 0.8805
48 F :dzz 0.6662
52 F :fxxz -0.0522
53 F :fyyz -0.0522
54 F :fzzz -0.0412
56 F :g500 0.0159
57 F :g500 0.0159
59 F :g500 0.0159
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :px -0.2523 -0.5186 -0.6453 0.1104 -1.2625 -0.5519 -0.0056
2 B :px -0.0007 -0.3035 0.9409 -0.3862 -2.2712 -1.1814 -0.0280
3 B :px 0.1034 1.5016 -4.5590 1.9045 9.7840 5.8835 0.3222
4 B :px 0.0499 -1.0111 1.7271 -0.2374 -1.1693 -0.0534 0.1402
5 B :dxz -0.0128 0.0159 0.0416 0.3048 0.0226 -0.1367 0.6950
6 B :dxz -0.0390 -0.0700 -0.2419 -1.8007 -0.3014 1.0121 -4.7733
7 B :dxz -0.0091 0.0169 0.1590 1.7457 -0.3316 1.1079 1.5156
8 B :fxxx 0.0002 -0.0098 0.0223 -0.0058 -0.0524 -0.0202 0.0057
9 B :fxyy 0.0002 -0.0098 0.0223 -0.0058 -0.0524 -0.0202 0.0057
10 B :fxzz -0.0060 -0.0088 0.0260 -0.0080 -0.0597 -0.0158 0.0130
11 B :fxxx -0.0035 -0.1560 0.4379 -0.1773 -1.0461 -0.5432 -0.0131
12 B :fxyy -0.0035 -0.1560 0.4379 -0.1773 -1.0461 -0.5432 -0.0131
13 B :fxzz -0.0119 -0.1578 0.4524 -0.1266 -1.1401 -0.3375 0.1583
14 B :g500 0.0012 0.0064 0.0199 0.1485 0.0205 -0.0801 0.3581
15 B :g500 0.0012 0.0064 0.0199 0.1485 0.0205 -0.0801 0.3581
16 B :g500 -0.0006 0.0051 0.0226 0.1536 0.0055 -0.0546 0.3856
17 F :px -0.9266 0.2676 0.1611 -0.2897 -0.0465 0.3286 0.3767
18 F :px 0.0048 0.0183 0.0243 -0.0283 0.1305 -0.6870 -0.3113
19 F :px 0.0004 -0.0923 -0.0998 0.0723 -0.6543 3.1768 1.3911
20 F :px 0.0116 0.1619 0.1310 -0.6279 0.8460 -3.2425 -1.3029
22 F :dxz 0.0040 0.0014 0.0051 -0.0034 0.0046 0.0017 0.0145
23 F :dxz 0.0156 -0.0074 0.0331 0.0229 -0.0730 0.1739 0.1878
24 F :fxxx -0.0004 0.0008 0.0003 0.0001 0.0046 -0.0155 -0.0051
25 F :fxyy -0.0004 0.0008 0.0003 0.0001 0.0046 -0.0155 -0.0051
26 F :fxzz -0.0008 0.0006 0.0003 0.0016 0.0030 -0.0133 -0.0018
27 F :fxxx -0.0003 0.0111 0.0108 -0.0045 0.0721 -0.3276 -0.1283
28 F :fxyy -0.0003 0.0111 0.0108 -0.0045 0.0721 -0.3276 -0.1283
29 F :fxzz -0.0036 0.0115 0.0065 -0.0180 0.0767 -0.3438 -0.1614
Orbital 8 9 10 11
1 B :px 0.0000 -0.0016 1.0674 0.4114
2 B :px -0.0000 0.0078 -2.1952 0.0806
3 B :px -0.0000 -1.3578 10.1763 0.7541
4 B :px -0.0000 0.0003 -1.2458 0.0695
5 B :dxz -0.0000 0.2039 0.1323 -0.8099
6 B :dxz 0.0000 -1.7638 -0.8220 4.2792
7 B :dxz -0.0000 -0.7252 0.1029 0.2802
8 B :fxxx 0.0264 -0.0157 -0.0731 0.0061
9 B :fxyy -0.0792 -0.0157 -0.0731 0.0061
10 B :fxzz 0.0000 0.0100 -0.0940 0.0268
11 B :fxxx -0.2176 0.3094 -1.4843 -0.0899
12 B :fxyy 0.6528 0.3094 -1.4843 -0.0899
13 B :fxzz 0.0000 -1.2234 -1.6226 0.4756
14 B :g500 -0.0024 0.1252 0.0635 -0.3921
15 B :g500 0.0073 0.1252 0.0635 -0.3921
16 B :g500 -0.0000 0.0159 0.0337 -0.3142
17 F :px -0.0000 0.2569 0.1136 -0.5882
18 F :px 0.0000 -0.8590 -0.2469 -1.1428
19 F :px -0.0000 3.6782 1.0257 4.9841
20 F :px 0.0000 1.1740 -0.1134 -2.2155
21 F :dxz -0.0000 0.0142 0.0019 0.0029
22 F :dxz 0.0000 -0.0021 -0.0078 0.1072
23 F :dxz -0.0000 -0.5505 -0.2147 1.2489
24 F :fxxx -0.0002 -0.0045 -0.0006 -0.0281
25 F :fxyy 0.0007 -0.0045 -0.0006 -0.0281
26 F :fxzz -0.0000 -0.0135 -0.0020 -0.0252
27 F :fxxx -0.0001 -0.3378 -0.0914 -0.5665
28 F :fxyy 0.0002 -0.3378 -0.0914 -0.5665
29 F :fxzz 0.0000 -0.2626 -0.0661 -0.6100
30 F :g500 -0.0001 0.0075 0.0039 -0.0208
31 F :g500 0.0004 0.0075 0.0039 -0.0208
32 F :g500 -0.0000 0.0057 0.0015 -0.0156
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :py -0.2523 -0.5186 -0.6453 0.1104 -1.2625 -0.5519 -0.0056
2 B :py -0.0007 -0.3035 0.9409 -0.3862 -2.2712 -1.1814 -0.0280
3 B :py 0.1034 1.5016 -4.5590 1.9045 9.7840 5.8835 0.3222
4 B :py 0.0499 -1.0111 1.7271 -0.2374 -1.1693 -0.0534 0.1402
5 B :dyz -0.0128 0.0159 0.0416 0.3048 0.0226 -0.1367 0.6950
6 B :dyz -0.0390 -0.0700 -0.2419 -1.8007 -0.3014 1.0121 -4.7733
7 B :dyz -0.0091 0.0169 0.1590 1.7457 -0.3316 1.1079 1.5156
8 B :fxxy 0.0002 -0.0098 0.0223 -0.0058 -0.0524 -0.0202 0.0057
9 B :fyyy 0.0002 -0.0098 0.0223 -0.0058 -0.0524 -0.0202 0.0057
10 B :fyzz -0.0060 -0.0088 0.0260 -0.0080 -0.0597 -0.0158 0.0130
11 B :fxxy -0.0035 -0.1560 0.4379 -0.1773 -1.0461 -0.5432 -0.0131
12 B :fyyy -0.0035 -0.1560 0.4379 -0.1773 -1.0461 -0.5432 -0.0131
13 B :fyzz -0.0119 -0.1578 0.4524 -0.1266 -1.1401 -0.3375 0.1583
14 B :g500 0.0012 0.0064 0.0199 0.1485 0.0205 -0.0801 0.3581
15 B :g500 0.0012 0.0064 0.0199 0.1485 0.0205 -0.0801 0.3581
16 B :g500 -0.0006 0.0051 0.0226 0.1536 0.0055 -0.0546 0.3856
17 F :py -0.9266 0.2676 0.1611 -0.2897 -0.0465 0.3286 0.3767
18 F :py 0.0048 0.0183 0.0243 -0.0283 0.1305 -0.6870 -0.3113
19 F :py 0.0004 -0.0923 -0.0998 0.0723 -0.6543 3.1768 1.3911
20 F :py 0.0116 0.1619 0.1310 -0.6279 0.8460 -3.2425 -1.3029
22 F :dyz 0.0040 0.0014 0.0051 -0.0034 0.0046 0.0017 0.0145
23 F :dyz 0.0156 -0.0074 0.0331 0.0229 -0.0730 0.1739 0.1878
24 F :fxxy -0.0004 0.0008 0.0003 0.0001 0.0046 -0.0155 -0.0051
25 F :fyyy -0.0004 0.0008 0.0003 0.0001 0.0046 -0.0155 -0.0051
26 F :fyzz -0.0008 0.0006 0.0003 0.0016 0.0030 -0.0133 -0.0018
27 F :fxxy -0.0003 0.0111 0.0108 -0.0045 0.0721 -0.3276 -0.1283
28 F :fyyy -0.0003 0.0111 0.0108 -0.0045 0.0721 -0.3276 -0.1283
29 F :fyzz -0.0036 0.0115 0.0065 -0.0180 0.0767 -0.3438 -0.1614
Orbital 8 9 10 11
1 B :py 0.0000 -0.0016 1.0674 0.4114
2 B :py -0.0000 0.0078 -2.1952 0.0806
3 B :py 0.0000 -1.3578 10.1763 0.7541
4 B :py -0.0000 0.0003 -1.2458 0.0695
5 B :dyz -0.0000 0.2039 0.1323 -0.8099
6 B :dyz -0.0000 -1.7638 -0.8220 4.2792
7 B :dyz 0.0000 -0.7252 0.1029 0.2802
8 B :fxxy -0.0792 -0.0157 -0.0731 0.0061
9 B :fyyy 0.0264 -0.0157 -0.0731 0.0061
10 B :fyzz 0.0000 0.0100 -0.0940 0.0268
11 B :fxxy 0.6528 0.3094 -1.4843 -0.0899
12 B :fyyy -0.2176 0.3094 -1.4843 -0.0899
13 B :fyzz -0.0000 -1.2234 -1.6226 0.4756
14 B :g500 0.0073 0.1252 0.0635 -0.3921
15 B :g500 -0.0024 0.1252 0.0635 -0.3921
16 B :g500 0.0000 0.0159 0.0337 -0.3142
17 F :py 0.0000 0.2569 0.1136 -0.5882
18 F :py -0.0000 -0.8590 -0.2469 -1.1428
19 F :py 0.0000 3.6782 1.0257 4.9841
20 F :py -0.0000 1.1740 -0.1134 -2.2155
21 F :dyz 0.0000 0.0142 0.0019 0.0029
22 F :dyz 0.0000 -0.0021 -0.0078 0.1072
23 F :dyz -0.0000 -0.5505 -0.2147 1.2489
24 F :fxxy 0.0007 -0.0045 -0.0006 -0.0281
25 F :fyyy -0.0002 -0.0045 -0.0006 -0.0281
26 F :fyzz -0.0000 -0.0135 -0.0020 -0.0252
27 F :fxxy 0.0002 -0.3378 -0.0914 -0.5665
28 F :fyyy -0.0001 -0.3378 -0.0914 -0.5665
29 F :fyzz -0.0000 -0.2626 -0.0661 -0.6100
30 F :g500 0.0004 0.0075 0.0039 -0.0208
31 F :g500 -0.0001 0.0075 0.0039 -0.0208
32 F :g500 -0.0000 0.0057 0.0015 -0.0156
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :dxy 0.2634 -0.6609 0.2681 0.1505 -1.6063 0.0000 0.1246
2 B :dxy -1.5117 4.5854 -1.8793 -1.0007 7.0272 0.0000 -0.5928
3 B :dxy 1.3256 -1.1091 0.3786 -0.0160 -0.8543 0.0000 -0.0023
4 B :fxyz -0.0025 -0.0311 -0.1099 0.0577 -0.0341 0.0000 -0.4427
5 B :fxyz 0.0280 0.3230 0.9265 -0.7691 0.0324 -0.0000 0.0060
6 B :g500 0.1264 -0.3493 0.1402 0.0687 -0.7302 -0.2887 0.1507
7 B :g500 0.1264 -0.3493 0.1402 0.0687 -0.7302 0.2887 0.1507
8 B :g500 0.1272 -0.3434 0.1629 0.0655 -0.7368 -0.0000 -0.5212
9 F :dxy 0.0017 0.0067 0.0076 0.0020 -0.0002 0.0000 -0.0188
10 F :dxy 0.0047 0.0124 0.0129 0.1205 -0.0058 -0.0000 0.0184
11 F :dxy 0.0157 0.1001 0.1166 1.2675 -0.0233 -0.0000 0.5491
12 F :fxyz -0.0001 -0.0032 -0.0061 0.0017 -0.0004 0.0000 -0.0138
13 F :fxyz -0.0005 0.0029 0.0318 -0.0040 0.0143 0.0000 0.2239
14 F :g500 0.0003 -0.0008 -0.0012 -0.0263 -0.0003 -0.0009 -0.0192
15 F :g500 0.0003 -0.0008 -0.0012 -0.0263 -0.0003 0.0009 -0.0192
16 F :g500 -0.0000 0.0009 -0.0017 -0.0252 0.0005 0.0000 -0.0045
Orbital 8 9 10
1 B :dxy -0.0041 0.3490 -0.0251
2 B :dxy 0.0793 5.3035 -1.5031
3 B :dxy 0.0165 -0.5010 0.0733
4 B :fxyz -0.9850 0.0929 0.3827
5 B :fxyz 0.6587 -0.0262 -0.1765
6 B :g500 -0.0617 -0.6793 0.1606
7 B :g500 -0.0617 -0.6793 0.1606
8 B :g500 0.4221 -0.6132 0.3892
9 F :dxy -0.0064 -0.0365 -0.2009
10 F :dxy -0.0314 -0.0106 -0.0049
11 F :dxy -0.3364 0.0794 0.5307
12 F :fxyz -0.0203 -0.0083 -0.0342
13 F :fxyz 0.2059 0.1166 0.4639
14 F :g500 -0.0027 -0.0242 -0.1275
15 F :g500 -0.0027 -0.0242 -0.1275
16 F :g500 -0.0172 -0.0171 -0.1259
Total CPU time used in SIRIUS : 2.55 seconds
Total wall time used in SIRIUS : 0.92 seconds
Date and time (Linux) : Wed Jan 22 09:42:28 2020
Host name : nazare014.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 *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 337
Number of t2 amplitudes : 118408
Total number of amplitudes in ccsd : 118745
Iter. 1: Coupled cluster MP2 energy : -124.5859116858664493
Iter. 1: Coupled cluster CC2 energy : -124.5857236285849439
Iter. 2: Coupled cluster CC2 energy : -124.5897763782142675
Iter. 3: Coupled cluster CC2 energy : -124.5909946782318514
Iter. 4: Coupled cluster CC2 energy : -124.5908964646126407
Iter. 5: Coupled cluster CC2 energy : -124.5908953042441425
Iter. 6: Coupled cluster CC2 energy : -124.5909076122925825
Iter. 7: Coupled cluster CC2 energy : -124.5909089259565405
Iter. 8: Coupled cluster CC2 energy : -124.5909086958083094
Iter. 9: Coupled cluster CC2 energy : -124.5909087063054983
Iter. 10: Coupled cluster CC2 energy : -124.5909087285986772
Iter. 11: Coupled cluster CC2 energy : -124.5909087322407061
CC2 energy converged to within 0.10D-07 is -124.590908732241
Final 2-norm of the CC vector function: 3.33364846D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1656292963
Total MP2 energy: -124.5859116859
Total CC2 energy: -124.5909087322
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 118745
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.221
Start vector guessed from diagonal
... selected element no.222
Start vector guessed from diagonal
... selected element no.223
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3264901290 8.8842483415
2 0.3601700549 9.8007257459
3 0.5085844380 13.8392865444
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.264418603220918
@@ 1 2 -124.230738677298973
@@ 1 3 -124.082324294287019
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2045 %
Double Excitation Contribution : 2.7955 %
||T1||/||T2|| : 5.8967
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.923443 |
| 1 1 | 2 5 | 222 | | 0.294806 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.078335 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.037491 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | 0.045295 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.033604 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.033604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.197185
Printed all double excitations greater than 0.033440
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3220 %
Double Excitation Contribution : 2.6780 %
||T1||/||T2|| : 6.0283
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | -0.318414 |
| 1 1 | 2 5 | 222 | | 0.923344 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.073507 |
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.063769 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | 0.037391 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | 0.034684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.197304
Printed all double excitations greater than 0.032729
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1437 %
Double Excitation Contribution : 5.8563 %
||T1||/||T2|| : 4.0094
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 5 | 223 | | 0.525055 |
| 2 2 | 1 1 | 276 | | 0.499541 |
| 2 2 | 2 1 | 277 | | 0.232405 |
| 3 3 | 1 1 | 307 | | 0.499541 |
| 3 3 | 2 1 | 308 | | 0.232405 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.052615 |
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.054208 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.088032 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.052615 |
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.054208 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9497
Printed all single excitations greater than 0.194055
Printed all double excitations greater than 0.048400
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 237153
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.221
Start vector guessed from diagonal
... selected element no.222
Start vector guessed from diagonal
... selected element no.223
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2921864803 7.9507985775
2 0.3291084830 8.9554973766
3 0.4423711040 12.0375300747
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.298722251900699
@@ 1 2 -124.261800249279219
@@ 1 3 -124.148537628226578
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4246 %
Double Excitation Contribution (+/-): 0.1330 % / 0.4424 %
||T1||/||T2|| : 13.1446
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.939948 |
| 1 1 | 3 5 | 223 | | 0.258193 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.021104 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | -0.019149 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | 0.017081 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | 0.016420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.199424
Printed all double excitations greater than 0.015171
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5356 %
Double Excitation Contribution (+/-): 0.0778 % / 0.3866 %
||T1||/||T2|| : 14.6393
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 222 | | 0.967630 |
| 1 1 | 6 5 | 226 | | 0.208939 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.027903 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.015447 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.019196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.199535
Printed all double excitations greater than 0.013630
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3183 %
Double Excitation Contribution (+/-): 0.8015 % / 0.8802 %
||T1||/||T2|| : 7.6461
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 | 276 | | -0.596509 |
| 2 2 | 2 1 | 277 | | -0.326015 |
| 3 3 | 1 1 | 307 | | -0.596509 |
| 3 3 | 2 1 | 308 | | -0.326015 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | 0.042831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.198311
Printed all double excitations greater than 0.025936
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no.126
Start vector guessed from diagonal
... selected element no.127
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2417090510 6.5772378551
2 0.3861501782 10.5076808615
3 0.5652183960 15.3803749370
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.349199681191237
@@ 2 2 -124.204758554049505
@@ 2 3 -124.025690336209010
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0845 %
Double Excitation Contribution : 2.9155 %
||T1||/||T2|| : 5.7706
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.906993 |
| 2 1 | 2 5 | 126 | | 0.356014 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.053316 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.050149 |
| 1 1 2 1 | 47 21 1 4 | 202 186 | 42012 | 0.037560 |
| 3 3 2 1 | 25 10 1 4 | 105 103 | 90751 | -0.037560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.197063
Printed all double excitations greater than 0.034150
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5077 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8565 %
Double Excitation Contribution : 3.1435 %
||T1||/||T2|| : 5.5508
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | -0.367700 |
| 2 1 | 2 5 | 126 | | 0.889463 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.037896 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.084693 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.071205 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.046576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.196831
Printed all double excitations greater than 0.035460
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1481 %
Double Excitation Contribution : 5.8519 %
||T1||/||T2|| : 4.0111
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 | 156 | | 0.865730 |
| 2 1 | 1 4 | 94 | | 0.301900 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 13 3 5 | 79 233 | 52511 | -0.088124 |
| 2 1 1 1 | 19 13 3 5 | 81 233 | 52513 | 0.057730 |
| 2 1 1 1 | 21 13 3 5 | 83 233 | 52515 | -0.051056 |
| 2 1 1 1 | 17 13 4 5 | 110 233 | 52542 | -0.072174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9271
Printed all single excitations greater than 0.194060
Printed all double excitations greater than 0.048381
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no.126
Start vector guessed from diagonal
... selected element no.127
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1339899031 3.6460507342
2 0.3724162028 10.1339603813
3 0.5490708197 14.9409770347
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.456918829114628
@@ 2 2 -124.218492529406447
@@ 2 3 -124.041837912491502
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6934 %
Double Excitation Contribution (+/-): 0.0668 % / 0.2398 %
||T1||/||T2|| : 18.0322
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.831499 |
| 2 1 | 2 5 | 126 | | 0.534868 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.014933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.199693
Printed all double excitations greater than 0.011074
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3502 %
Double Excitation Contribution (+/-): 0.1053 % / 0.5444 %
||T1||/||T2|| : 12.3652
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | -0.543321 |
| 2 1 | 2 5 | 126 | | 0.812554 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.030789 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.018684 |
| 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.017579 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.016593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.199349
Printed all double excitations greater than 0.016122
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9859 %
Double Excitation Contribution (+/-): 0.6385 % / 1.3756 %
||T1||/||T2|| : 6.9750
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | -0.821864 |
| 2 1 | 2 4 | 95 | | -0.457688 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.029846 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.033346 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | -0.031965 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9423
Printed all single excitations greater than 0.197976
Printed all double excitations greater than 0.028384
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no.126
Start vector guessed from diagonal
... selected element no.127
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2417090510 6.5772378551
2 0.3861501782 10.5076808615
3 0.5652183960 15.3803749370
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.349199681191237
@@ 3 2 -124.204758554049747
@@ 3 3 -124.025690336208996
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0845 %
Double Excitation Contribution : 2.9155 %
||T1||/||T2|| : 5.7706
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.906993 |
| 3 1 | 2 5 | 126 | | 0.356014 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.053316 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.050149 |
| 1 1 3 1 | 31 21 1 4 | 202 186 | 42012 | -0.037560 |
| 3 2 2 1 | 25 10 1 4 | 105 103 | 90751 | -0.037560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.197063
Printed all double excitations greater than 0.034150
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5077 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8565 %
Double Excitation Contribution : 3.1435 %
||T1||/||T2|| : 5.5508
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | -0.367700 |
| 3 1 | 2 5 | 126 | | 0.889463 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.037896 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.084693 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.071205 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.046576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.196831
Printed all double excitations greater than 0.035460
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1481 %
Double Excitation Contribution : 5.8519 %
||T1||/||T2|| : 4.0111
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 | 172 | | 0.865730 |
| 3 1 | 1 4 | 94 | | 0.301900 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 16 37 2 5 | 47 257 | 57903 | -0.072174 |
| 3 1 1 1 | 16 37 3 5 | 78 257 | 57934 | -0.088124 |
| 3 1 1 1 | 18 37 3 5 | 80 257 | 57936 | 0.057730 |
| 3 1 1 1 | 20 37 3 5 | 82 257 | 57938 | -0.051056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9271
Printed all single excitations greater than 0.194060
Printed all double excitations greater than 0.048381
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no.126
Start vector guessed from diagonal
... selected element no.127
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1339899031 3.6460507342
2 0.3724162028 10.1339603813
3 0.5490708197 14.9409770347
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.456918829114642
@@ 3 2 -124.218492529406660
@@ 3 3 -124.041837912491502
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6934 %
Double Excitation Contribution (+/-): 0.0668 % / 0.2398 %
||T1||/||T2|| : 18.0322
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.831499 |
| 3 1 | 2 5 | 126 | | 0.534868 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.014933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.199693
Printed all double excitations greater than 0.011074
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3502 %
Double Excitation Contribution (+/-): 0.1053 % / 0.5444 %
||T1||/||T2|| : 12.3652
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | -0.543321 |
| 3 1 | 2 5 | 126 | | 0.812554 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.030789 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.018684 |
| 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.017579 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.016593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.199349
Printed all double excitations greater than 0.016122
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9859 %
Double Excitation Contribution (+/-): 0.6385 % / 1.3756 %
||T1||/||T2|| : 6.9750
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | -0.821864 |
| 3 1 | 2 4 | 95 | | -0.457688 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.031965 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.033346 |
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.029846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9423
Printed all single excitations greater than 0.197976
Printed all double excitations greater than 0.028384
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 99072
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 65
Start vector guessed from diagonal
... selected element no. 81
Start vector guessed from diagonal
... selected element no.112
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4695448774 12.7769660636
2 0.4700276989 12.7901043035
3 0.5097721928 13.8716069966
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.121363854809886
@@ 4 2 -124.120881033363460
@@ 4 3 -124.081136539486664
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1510 %
Double Excitation Contribution : 5.8490 %
||T1||/||T2|| : 4.0121
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | -0.599655 |
| 2 3 | 2 1 | 113 | | -0.314219 |
| 3 2 | 1 1 | 81 | | 0.599655 |
| 3 2 | 2 1 | 82 | | 0.314219 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.054468 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.054468 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.054468 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.054468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.194063
Printed all double excitations greater than 0.048370
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5666 %
Double Excitation Contribution : 6.4334 %
||T1||/||T2|| : 3.8136
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.597911 |
| 2 3 | 2 1 | 113 | | 0.313630 |
| 3 2 | 1 1 | 81 | | 0.597911 |
| 3 2 | 2 1 | 82 | | 0.313630 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.056429 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.056429 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.062363 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.062363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.193460
Printed all double excitations greater than 0.050728
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8716 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5502 %
Double Excitation Contribution : 4.4498 %
||T1||/||T2|| : 4.6339
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.972799 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.117782 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.048375 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.048375 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.075585 |
| 4 1 1 1 | 1 44 5 3 | 65 154 | 72867 | -0.058567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.195500
Printed all double excitations greater than 0.042189
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 198002
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 65
Start vector guessed from diagonal
... selected element no. 81
Start vector guessed from diagonal
... selected element no.112
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4555891821 12.3972122752
2 0.4688979184 12.7593614123
3 0.5032574961 13.6943330834
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.135319550170337
@@ 4 2 -124.122010813860683
@@ 4 3 -124.087651236121800
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2070 %
Double Excitation Contribution (+/-): 0.4901 % / 1.3030 %
||T1||/||T2|| : 7.4008
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.594305 |
| 2 3 | 2 1 | 113 | | 0.316299 |
| 3 2 | 1 1 | 81 | | 0.594305 |
| 3 2 | 2 1 | 82 | | 0.316299 |
| 4 1 | 1 5 | 65 | | 0.205560 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | -0.007490 |
| 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | -0.006339 |
| 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.006339 |
| 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | -0.007490 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.005573 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | 0.008826 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | -0.010439 |
| 4 1 1 1 | 9 27 1 4 | 9 192 | (+) 78207 | 0.005710 |
| 4 1 1 1 | 9 27 1 4 | 9 192 | (-) 78207 | -0.006313 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | -0.014657 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | 0.016054 |
| 4 1 1 1 | 3 27 2 4 | 19 192 | (+) 78217 | -0.006718 |
| 4 1 1 1 | 3 27 2 4 | 19 192 | (-) 78217 | 0.006999 |
| 4 1 1 1 | 11 27 4 4 | 59 192 | (+) 78257 | 0.007899 |
| 4 1 1 1 | 11 27 4 4 | 59 192 | (-) 78257 | -0.006622 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.011542 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.007881 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | -0.008360 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | 0.008276 |
| 4 1 1 1 | 16 27 4 4 | 64 192 | (+) 78262 | 0.007239 |
| 4 1 1 1 | 16 27 4 4 | 64 192 | (-) 78262 | -0.005556 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | -0.009985 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | 0.008582 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.022662 |
| 4 1 1 1 | 4 28 1 4 | 4 193 | (-) 78344 | 0.013899 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | 0.013117 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | -0.014294 |
| 4 1 1 1 | 7 28 1 4 | 7 193 | (+) 78347 | -0.010786 |
| 4 1 1 1 | 7 28 1 4 | 7 193 | (-) 78347 | 0.011881 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | (+) 78348 | -0.009272 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | 0.008019 |
| 4 1 1 1 | 16 29 4 4 | 64 194 | (+) 78546 | -0.007534 |
| 4 1 1 1 | 16 29 4 4 | 64 194 | (-) 78546 | 0.009044 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.012411 |
| 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | 0.009257 |
| 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | -0.007456 |
| 4 1 1 1 | 13 30 2 4 | 29 195 | (-) 78653 | 0.006399 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.011408 |
| 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | 0.009471 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | (+) 78682 | 0.005803 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | -0.006546 |
| 4 1 1 1 | 2 45 3 5 | 34 265 | (+) 88598 | 0.006885 |
| 4 1 1 1 | 2 45 3 5 | 34 265 | (-) 88598 | -0.007917 |
| 4 1 1 1 | 7 45 3 5 | 39 265 | (-) 88603 | -0.005383 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | -0.008360 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | 0.008276 |
| 4 1 1 1 | 3 46 1 5 | 3 266 | (+) 88709 | 0.007239 |
| 4 1 1 1 | 3 46 1 5 | 3 266 | (-) 88709 | -0.005556 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | -0.009985 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | 0.008582 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.022662 |
| 4 1 1 1 | 6 46 4 5 | 54 266 | (-) 88760 | 0.013899 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | -0.014294 |
| 4 1 1 1 | 9 46 4 5 | 57 266 | (-) 88763 | 0.011881 |
| 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | 0.008019 |
| 4 1 1 1 | 3 48 1 5 | 3 268 | (+) 88993 | -0.007534 |
| 4 1 1 1 | 3 48 1 5 | 3 268 | (-) 88993 | 0.009044 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | 0.007429 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | -0.008084 |
| 4 1 1 1 | 5 48 4 5 | 53 268 | (+) 89043 | 0.007411 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | -0.006055 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | (-) 89045 | 0.006099 |
| 4 1 1 1 | 10 48 4 5 | 58 268 | (+) 89048 | -0.006808 |
| 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | -0.013117 |
| 4 1 1 1 | 2 51 2 5 | 18 271 | (+) 89434 | -0.005803 |
| 3 1 2 1 | 15 26 1 4 | 95 191 | (+) 78151 | 0.006885 |
| 3 1 2 1 | 15 26 1 4 | 95 191 | (-) 78151 | -0.007917 |
| 3 1 2 1 | 20 26 1 4 | 100 191 | (-) 78156 | -0.005383 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | 0.008826 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | -0.010439 |
| 3 1 2 1 | 10 45 1 5 | 90 265 | (+) 88654 | 0.005710 |
| 3 1 2 1 | 10 45 1 5 | 90 265 | (-) 88654 | -0.006313 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | -0.014657 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | 0.016054 |
| 3 1 2 1 | 20 45 1 5 | 100 265 | (+) 88664 | -0.006718 |
| 3 1 2 1 | 20 45 1 5 | 100 265 | (-) 88664 | 0.006999 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.025596 |
| 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | 0.015007 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | -0.016248 |
| 3 1 2 1 | 8 46 1 5 | 88 266 | (-) 88794 | 0.014224 |
| 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | 0.008840 |
| 3 1 2 1 | 13 46 1 5 | 93 266 | (-) 88799 | -0.005846 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.011408 |
| 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | 0.009471 |
| 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | -0.006546 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.025596 |
| 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | 0.015007 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | -0.016248 |
| 2 1 3 1 | 7 27 1 4 | 118 192 | (-) 78316 | 0.014224 |
| 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | 0.008840 |
| 2 1 3 1 | 12 27 1 4 | 123 192 | (-) 78321 | -0.005846 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | 0.007429 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | -0.008084 |
| 2 1 3 1 | 3 29 1 4 | 114 194 | (+) 78596 | 0.007411 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | -0.006055 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | (-) 78598 | 0.006099 |
| 2 1 3 1 | 8 29 1 4 | 119 194 | (+) 78601 | -0.006808 |
| 2 1 3 1 | 29 45 1 5 | 140 265 | (+) 88704 | 0.007899 |
| 2 1 3 1 | 29 45 1 5 | 140 265 | (-) 88704 | -0.006622 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.011542 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.007881 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.012411 |
| 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | 0.009257 |
| 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | -0.007456 |
| 2 1 3 1 | 30 48 1 5 | 141 268 | (-) 89131 | 0.006399 |
| 2 1 3 1 | 12 55 1 5 | 123 275 | (+) 90107 | 0.010786 |
| 4 2 1 2 | 2 3 3 1 | 34 278 | (+) 90444 | 0.009272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.198199
Printed all double excitations greater than 0.005356
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9067 %
Double Excitation Contribution (+/-): 0.5352 % / 1.5582 %
||T1||/||T2|| : 6.8389
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.612064 |
| 2 3 | 2 1 | 113 | | 0.319228 |
| 3 2 | 1 1 | 81 | | -0.612064 |
| 3 2 | 2 1 | 82 | | -0.319228 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.030814 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.030814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.197896
Printed all double excitations greater than 0.028937
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3879 %
Double Excitation Contribution (+/-): 0.1002 % / 0.5119 %
||T1||/||T2|| : 12.7425
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.967355 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.027963 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.016913 |
| 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | 0.017674 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | -0.016920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.199387
Printed all double excitations greater than 0.015647
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 337
Number of t2 amplitudes : 118408
Total number of amplitudes in ccsd : 118745
Iter. 1: Coupled cluster RSTAR energy : -124.5909087322407061
Iter. 1: Coupled cluster CCSD energy : -124.5879795180050849
Iter. 2: Coupled cluster CCSD energy : -124.5962068172109838
Iter. 3: Coupled cluster CCSD energy : -124.5977743562023790
Iter. 4: Coupled cluster CCSD energy : -124.5972539725542276
Iter. 5: Coupled cluster CCSD energy : -124.5972973404116289
Iter. 6: Coupled cluster CCSD energy : -124.5972845328807779
Iter. 7: Coupled cluster CCSD energy : -124.5972831856559679
Iter. 8: Coupled cluster CCSD energy : -124.5972828701236068
Iter. 9: Coupled cluster CCSD energy : -124.5972830483360525
Iter. 10: Coupled cluster CCSD energy : -124.5972829334102698
Iter. 11: Coupled cluster CCSD energy : -124.5972829600045912
Iter. 12: Coupled cluster CCSD energy : -124.5972829552656407
CCSD energy converged to within 0.10D-07 is -124.597282955266
Final 2-norm of the CC vector function: 3.22879865D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1656292963
Total RSTAR energy: -124.5909087322
Total CCSD energy: -124.5972829553
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 118745
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3289296721 8.9506316865
2 0.3595082284 9.7827165304
3 0.5015442332 13.6477128286
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.268353283132910
@@ 1 2 -124.237774726839206
@@ 1 3 -124.095738722040011
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9506 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3799 %
Double Excitation Contribution : 4.6201 %
||T1||/||T2|| : 4.5436
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.921903 |
| 1 1 | 2 5 | 222 | | 0.270472 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.090489 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.069224 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | 0.063170 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | 0.046500 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.044383 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.044383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.195325
Printed all double excitations greater than 0.042989
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1216 %
Double Excitation Contribution : 5.8784 %
||T1||/||T2|| : 4.0014
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | -0.286650 |
| 1 1 | 2 5 | 222 | | 0.914096 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.094520 |
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.073822 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | 0.053607 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | 0.055264 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | -0.073323 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | -0.073323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.194033
Printed all double excitations greater than 0.048491
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.5099 %
Double Excitation Contribution : 66.4901 %
||T1||/||T2|| : 0.7099
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 222 | | 0.147989 |
| 1 1 | 3 5 | 223 | | -0.470507 |
| 2 2 | 1 1 | 276 | | 0.160415 |
| 3 3 | 1 1 | 307 | | 0.160415 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | 0.363419 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | 0.411298 |
| 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | 0.363419 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.411298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9472
Printed all single excitations greater than 0.115775
Printed all double excitations greater than 0.163083
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 237153
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2968765804 8.0784226909
2 0.3337466674 9.0817087958
3 0.4460865790 12.1386332918
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.300406374914786
@@ 1 2 -124.263536287850684
@@ 1 3 -124.151196376274996
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0618 %
Double Excitation Contribution (+/-): 0.1525 % / 0.7857 %
||T1||/||T2|| : 10.2755
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.938972 |
| 1 1 | 3 5 | 223 | | 0.255496 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.024975 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | -0.025714 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | 0.022108 |
| 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | 0.021559 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | 0.026025 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.019776 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.019776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.199060
Printed all double excitations greater than 0.019372
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1632 %
Double Excitation Contribution (+/-): 0.0775 % / 0.7593 %
||T1||/||T2|| : 10.8859
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 222 | | 0.965294 |
| 1 1 | 6 5 | 226 | | 0.209612 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.036628 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.026277 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | 0.020661 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.021434 |
| 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | 0.020654 |
| 1 1 1 1 | 8 2 5 5 | 228 222 | (-) 26100 | 0.020665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.199161
Printed all double excitations greater than 0.018295
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1386 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2457 %
Double Excitation Contribution (+/-): 0.6910 % / 1.0633 %
||T1||/||T2|| : 7.4835
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 | 276 | | -0.591114 |
| 2 2 | 2 1 | 277 | | -0.330537 |
| 3 3 | 1 1 | 307 | | -0.591114 |
| 3 3 | 2 1 | 308 | | -0.330537 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | 0.031321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.198238
Printed all double excitations greater than 0.026490
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2420004006 6.5851658807
2 0.3868454143 10.5265991981
3 0.5675444751 15.4436707682
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.355282554628872
@@ 2 2 -124.210437540974795
@@ 2 3 -124.029738480164880
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9265 %
Double Excitation Contribution : 5.0735 %
||T1||/||T2|| : 4.3256
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.894806 |
| 2 1 | 2 5 | 126 | | 0.357221 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.075011 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.078790 |
| 1 1 2 1 | 47 21 1 4 | 202 186 | 42012 | 0.049721 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | 0.048940 |
| 3 3 2 1 | 25 10 1 4 | 105 103 | 90751 | -0.049721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.194860
Printed all double excitations greater than 0.045049
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6454 %
Double Excitation Contribution : 6.3546 %
||T1||/||T2|| : 3.8388
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | -0.360717 |
| 2 1 | 2 5 | 126 | | 0.871817 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 24 23 3 4 | 86 188 | 42348 | -0.051564 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.110263 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.125366 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.074216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.193541
Printed all double excitations greater than 0.050417
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.8651 %
Double Excitation Contribution : 28.1349 %
||T1||/||T2|| : 1.5982
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 | 156 | | 0.435575 |
| 2 1 | 3 5 | 127 | | 0.690215 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.209691 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.183489 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.261717 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.228619 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.125791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9383
Printed all single excitations greater than 0.169547
Printed all double excitations greater than 0.106085
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1387209778 3.7747898241
2 0.3751446334 10.2082047531
3 0.5588774127 15.2078280031
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.458561977496061
@@ 2 2 -124.222138321888579
@@ 2 3 -124.038405542571269
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4973 %
Double Excitation Contribution (+/-): 0.0700 % / 0.4327 %
||T1||/||T2|| : 14.0684
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.830864 |
| 2 1 | 2 5 | 126 | | 0.533980 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.023355 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.016058 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | -0.015424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.199497
Printed all double excitations greater than 0.014180
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8533 %
Double Excitation Contribution (+/-): 0.1156 % / 1.0312 %
||T1||/||T2|| : 9.2847
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | -0.540903 |
| 2 1 | 2 5 | 126 | | 0.811229 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.023428 |
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.045887 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.025072 |
| 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.030113 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.021642 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | 0.021535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.198850
Printed all double excitations greater than 0.021417
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2078 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1443 %
Double Excitation Contribution (+/-): 0.4726 % / 1.3831 %
||T1||/||T2|| : 7.2723
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 | 156 | | -0.201555 |
| 2 1 | 1 4 | 94 | | -0.765935 |
| 2 1 | 2 4 | 95 | | -0.437539 |
| 2 1 | 3 5 | 127 | | 0.345240 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 11 30 2 3 | 42 140 | (+) 31456 | -0.006173 |
| 2 1 1 1 | 11 30 2 3 | 42 140 | (-) 31456 | 0.008627 |
| 2 1 1 1 | 16 30 2 3 | 47 140 | (+) 31461 | -0.006330 |
| 2 1 1 1 | 17 30 2 3 | 48 140 | (-) 31462 | 0.007158 |
| 2 1 1 1 | 26 30 2 3 | 57 140 | (-) 31471 | -0.005638 |
| 2 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | -0.007940 |
| 2 1 1 1 | 2 30 4 3 | 95 140 | (-) 31509 | 0.011503 |
| 2 1 1 1 | 5 30 4 3 | 98 140 | (-) 31512 | 0.006787 |
| 2 1 1 1 | 7 30 4 3 | 100 140 | (-) 31514 | -0.021276 |
| 2 1 1 1 | 10 30 4 3 | 103 140 | (-) 31517 | 0.006636 |
| 2 1 1 1 | 15 30 4 3 | 108 140 | (-) 31522 | -0.009666 |
| 2 1 1 1 | 24 30 5 3 | 148 140 | (-) 31562 | 0.013433 |
| 2 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | 0.011177 |
| 2 1 1 1 | 27 30 5 3 | 151 140 | (-) 31565 | 0.008840 |
| 2 1 1 1 | 28 30 5 3 | 152 140 | (-) 31566 | -0.012843 |
| 2 1 1 1 | 29 30 5 3 | 153 140 | (-) 31567 | 0.009506 |
| 2 1 1 1 | 31 30 5 3 | 155 140 | (-) 31569 | -0.013548 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.019025 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.022834 |
| 2 1 1 1 | 9 31 1 3 | 9 141 | (+) 31649 | 0.011881 |
| 2 1 1 1 | 9 31 1 3 | 9 141 | (-) 31649 | -0.014116 |
| 2 1 1 1 | 10 31 1 3 | 10 141 | (+) 31650 | -0.012647 |
| 2 1 1 1 | 10 31 1 3 | 10 141 | (-) 31650 | 0.015745 |
| 2 1 1 1 | 12 31 1 3 | 12 141 | (+) 31652 | 0.010034 |
| 2 1 1 1 | 12 31 1 3 | 12 141 | (-) 31652 | -0.011442 |
| 2 1 1 1 | 13 31 1 3 | 13 141 | (+) 31653 | 0.008123 |
| 2 1 1 1 | 13 31 1 3 | 13 141 | (-) 31653 | -0.010607 |
| 2 1 1 1 | 19 31 1 3 | 19 141 | (-) 31659 | -0.006313 |
| 2 1 1 1 | 2 32 2 3 | 33 142 | (-) 31899 | 0.016959 |
| 2 1 1 1 | 3 32 2 3 | 34 142 | (-) 31900 | -0.006156 |
| 2 1 1 1 | 4 32 2 3 | 35 142 | (-) 31901 | 0.008597 |
| 2 1 1 1 | 5 32 2 3 | 36 142 | (-) 31902 | 0.006750 |
| 2 1 1 1 | 6 32 2 3 | 37 142 | (-) 31903 | -0.010769 |
| 2 1 1 1 | 9 32 2 3 | 40 142 | (-) 31906 | -0.008234 |
| 2 1 1 1 | 26 32 3 3 | 88 142 | (-) 31954 | -0.014179 |
| 2 1 1 1 | 27 32 3 3 | 89 142 | (-) 31955 | -0.011178 |
| 2 1 1 1 | 28 32 3 3 | 90 142 | (-) 31956 | 0.008754 |
| 2 1 1 1 | 30 32 3 3 | 92 142 | (-) 31958 | -0.005943 |
| 2 1 1 1 | 31 32 3 3 | 93 142 | (-) 31959 | -0.007322 |
| 2 1 1 1 | 26 32 4 3 | 119 142 | (+) 31985 | 0.010868 |
| 2 1 1 1 | 26 32 4 3 | 119 142 | (-) 31985 | -0.013389 |
| 2 1 1 1 | 27 32 4 3 | 120 142 | (+) 31986 | 0.008416 |
| 2 1 1 1 | 27 32 4 3 | 120 142 | (-) 31986 | -0.010098 |
| 2 1 1 1 | 28 32 4 3 | 121 142 | (+) 31987 | -0.006639 |
| 2 1 1 1 | 28 32 4 3 | 121 142 | (-) 31987 | 0.008525 |
| 2 1 1 1 | 30 32 4 3 | 123 142 | (-) 31989 | -0.005759 |
| 2 1 1 1 | 31 32 4 3 | 124 142 | (-) 31990 | -0.006561 |
| 2 1 1 1 | 29 35 1 3 | 29 145 | (-) 32573 | 0.006827 |
| 2 1 1 1 | 30 35 1 3 | 30 145 | (-) 32574 | -0.006263 |
| 2 1 1 1 | 3 35 2 3 | 34 145 | (-) 32578 | -0.006707 |
| 2 1 1 1 | 16 36 5 3 | 140 146 | (-) 32910 | 0.006052 |
| 2 1 1 1 | 20 21 5 4 | 144 186 | (+) 41954 | 0.015601 |
| 2 1 1 1 | 21 21 5 4 | 145 186 | (+) 41955 | 0.009999 |
| 2 1 1 1 | 21 21 5 4 | 145 186 | (-) 41955 | 0.007991 |
| 2 1 1 1 | 22 21 5 4 | 146 186 | (+) 41956 | 0.015510 |
| 2 1 1 1 | 22 21 5 4 | 146 186 | (-) 41956 | 0.011063 |
| 2 1 1 1 | 23 21 5 4 | 147 186 | (+) 41957 | -0.005894 |
| 2 1 1 1 | 23 21 5 4 | 147 186 | (-) 41957 | -0.014728 |
| 2 1 1 1 | 24 21 5 4 | 148 186 | (+) 41958 | -0.013932 |
| 2 1 1 1 | 25 21 5 4 | 149 186 | (+) 41959 | 0.011752 |
| 2 1 1 1 | 25 21 5 4 | 149 186 | (-) 41959 | 0.009690 |
| 2 1 1 1 | 27 21 5 4 | 151 186 | (+) 41961 | -0.011866 |
| 2 1 1 1 | 27 21 5 4 | 151 186 | (-) 41961 | -0.010637 |
| 2 1 1 1 | 28 21 5 4 | 152 186 | (-) 41962 | 0.007955 |
| 2 1 1 1 | 31 21 5 4 | 155 186 | (-) 41965 | 0.005558 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.011912 |
| 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.009129 |
| 2 1 1 1 | 29 23 1 4 | 29 188 | (+) 42291 | 0.016015 |
| 2 1 1 1 | 30 23 1 4 | 30 188 | (-) 42292 | 0.008510 |
| 2 1 1 1 | 31 23 1 4 | 31 188 | (+) 42293 | 0.011688 |
| 2 1 1 1 | 31 23 1 4 | 31 188 | (-) 42293 | 0.006358 |
| 2 1 1 1 | 1 23 2 4 | 32 188 | (-) 42294 | -0.011078 |
| 2 1 1 1 | 2 23 2 4 | 33 188 | (+) 42295 | -0.011512 |
| 2 1 1 1 | 3 23 2 4 | 34 188 | (-) 42296 | 0.009497 |
| 2 1 1 1 | 5 23 2 4 | 36 188 | (+) 42298 | -0.008551 |
| 2 1 1 1 | 5 23 2 4 | 36 188 | (-) 42298 | -0.006937 |
| 2 1 1 1 | 6 23 2 4 | 37 188 | (-) 42299 | 0.007390 |
| 2 1 1 1 | 24 25 1 4 | 24 190 | (-) 42738 | -0.005497 |
| 2 1 1 1 | 25 25 1 4 | 25 190 | (-) 42739 | -0.005629 |
| 2 1 1 1 | 25 26 1 4 | 25 191 | (+) 42965 | 0.005518 |
| 2 1 1 1 | 17 13 3 5 | 79 233 | (-) 52511 | -0.006269 |
| 2 1 1 1 | 17 13 4 5 | 110 233 | (-) 52542 | -0.005969 |
| 1 1 2 1 | 2 30 1 3 | 157 140 | (-) 31571 | -0.006941 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | -0.022536 |
| 1 1 2 1 | 49 30 1 3 | 204 140 | (-) 31618 | -0.014391 |
| 1 1 2 1 | 50 30 1 3 | 205 140 | (+) 31619 | -0.009680 |
| 1 1 2 1 | 50 30 1 3 | 205 140 | (-) 31619 | 0.015792 |
| 1 1 2 1 | 52 30 1 3 | 207 140 | (+) 31621 | 0.008656 |
| 1 1 2 1 | 52 30 1 3 | 207 140 | (-) 31621 | -0.011254 |
| 1 1 2 1 | 53 30 1 3 | 208 140 | (+) 31622 | 0.008836 |
| 1 1 2 1 | 53 30 1 3 | 208 140 | (-) 31622 | -0.011115 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | -0.005901 |
| 1 1 2 1 | 15 23 1 4 | 170 188 | (-) 42432 | -0.006990 |
| 1 1 2 1 | 40 24 1 4 | 195 189 | (-) 42683 | 0.013391 |
| 1 1 2 1 | 41 24 1 4 | 196 189 | (-) 42684 | -0.008353 |
| 1 1 2 1 | 42 24 1 4 | 197 189 | (-) 42685 | 0.009515 |
| 1 1 2 1 | 44 24 1 4 | 199 189 | (-) 42687 | -0.008318 |
| 1 1 2 1 | 46 24 1 4 | 201 189 | (-) 42689 | -0.006759 |
| 1 1 2 1 | 47 24 1 4 | 202 189 | (-) 42690 | -0.007900 |
| 4 1 3 1 | 4 30 1 3 | 214 140 | (-) 31628 | -0.006234 |
| 4 1 3 1 | 1 31 1 3 | 211 141 | (-) 31851 | -0.012199 |
| 4 1 3 1 | 9 31 1 3 | 219 141 | (-) 31859 | -0.005710 |
| 4 3 1 1 | 7 16 3 3 | 39 78 | (-) 87135 | -0.014728 |
| 4 3 1 1 | 8 16 3 3 | 40 78 | (-) 87136 | -0.011078 |
| 4 3 1 1 | 1 19 5 3 | 65 81 | (-) 87587 | 0.005558 |
| 4 3 1 1 | 10 10 5 4 | 74 103 | (+) 90720 | -0.005894 |
| 4 3 1 1 | 10 10 5 4 | 74 103 | (-) 90720 | 0.008840 |
| 4 3 1 1 | 11 10 5 4 | 75 103 | (-) 90721 | 0.006750 |
| 2 3 3 1 | 12 17 1 3 | 123 79 | (-) 87361 | -0.007955 |
| 2 3 3 1 | 13 17 1 3 | 124 79 | (-) 87362 | -0.007390 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.013438 |
| 4 1 1 3 | 14 7 5 1 | 78 178 | (-) 101374 | -0.010741 |
| 4 1 1 3 | 3 9 2 1 | 19 180 | (-) 101599 | -0.007540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.198136
Printed all double excitations greater than 0.005449
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2420004006 6.5851658807
2 0.3868454143 10.5265991981
3 0.5675444751 15.4436707682
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.355282554628872
@@ 3 2 -124.210437540974851
@@ 3 3 -124.029738480164880
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9265 %
Double Excitation Contribution : 5.0735 %
||T1||/||T2|| : 4.3256
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.894806 |
| 3 1 | 2 5 | 126 | | 0.357221 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.075011 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.078790 |
| 1 1 3 1 | 31 21 1 4 | 202 186 | 42012 | -0.049721 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | 0.048940 |
| 3 2 2 1 | 25 10 1 4 | 105 103 | 90751 | -0.049721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.194860
Printed all double excitations greater than 0.045049
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6454 %
Double Excitation Contribution : 6.3546 %
||T1||/||T2|| : 3.8388
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | -0.360717 |
| 3 1 | 2 5 | 126 | | 0.871817 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 24 23 3 4 | 86 188 | 42348 | -0.051564 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.110263 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.125366 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.074216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.193541
Printed all double excitations greater than 0.050417
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.8651 %
Double Excitation Contribution : 28.1349 %
||T1||/||T2|| : 1.5982
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 | 172 | | 0.435575 |
| 3 1 | 3 5 | 127 | | 0.690215 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.209691 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.183489 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.261717 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.228619 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.125791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9383
Printed all single excitations greater than 0.169547
Printed all double excitations greater than 0.106085
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1387209778 3.7747898241
2 0.3751446334 10.2082047531
3 0.5588774127 15.2078280031
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.458561977496061
@@ 3 2 -124.222138321888636
@@ 3 3 -124.038405542571269
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4973 %
Double Excitation Contribution (+/-): 0.0700 % / 0.4327 %
||T1||/||T2|| : 14.0684
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.830864 |
| 3 1 | 2 5 | 126 | | 0.533980 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.023355 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.016058 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | -0.015424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.199497
Printed all double excitations greater than 0.014180
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8533 %
Double Excitation Contribution (+/-): 0.1156 % / 1.0312 %
||T1||/||T2|| : 9.2847
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | -0.540903 |
| 3 1 | 2 5 | 126 | | 0.811229 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.023428 |
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.045887 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.025072 |
| 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.030113 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.021642 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | 0.021535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.198850
Printed all double excitations greater than 0.021417
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2078 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1443 %
Double Excitation Contribution (+/-): 0.4726 % / 1.3831 %
||T1||/||T2|| : 7.2723
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 | 172 | | -0.201555 |
| 3 1 | 1 4 | 94 | | -0.765935 |
| 3 1 | 2 4 | 95 | | -0.437539 |
| 3 1 | 3 5 | 127 | | 0.345240 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 30 2 3 | 42 140 | (+) 31456 | -0.006173 |
| 3 1 1 1 | 11 30 2 3 | 42 140 | (-) 31456 | 0.008627 |
| 3 1 1 1 | 16 30 2 3 | 47 140 | (+) 31461 | -0.006330 |
| 3 1 1 1 | 17 30 2 3 | 48 140 | (-) 31462 | 0.007158 |
| 3 1 1 1 | 26 30 2 3 | 57 140 | (-) 31471 | -0.005638 |
| 3 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | -0.007940 |
| 3 1 1 1 | 2 30 4 3 | 95 140 | (-) 31509 | 0.011503 |
| 3 1 1 1 | 5 30 4 3 | 98 140 | (-) 31512 | 0.006787 |
| 3 1 1 1 | 7 30 4 3 | 100 140 | (-) 31514 | -0.021276 |
| 3 1 1 1 | 10 30 4 3 | 103 140 | (-) 31517 | 0.006636 |
| 3 1 1 1 | 15 30 4 3 | 108 140 | (-) 31522 | -0.009666 |
| 3 1 1 1 | 24 30 5 3 | 148 140 | (-) 31562 | 0.013433 |
| 3 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | 0.011177 |
| 3 1 1 1 | 27 30 5 3 | 151 140 | (-) 31565 | -0.008840 |
| 3 1 1 1 | 28 30 5 3 | 152 140 | (-) 31566 | -0.012843 |
| 3 1 1 1 | 29 30 5 3 | 153 140 | (-) 31567 | 0.009506 |
| 3 1 1 1 | 31 30 5 3 | 155 140 | (-) 31569 | -0.013548 |
| 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.022536 |
| 3 1 1 1 | 9 31 1 3 | 9 141 | (-) 31649 | -0.014391 |
| 3 1 1 1 | 10 31 1 3 | 10 141 | (+) 31650 | -0.009680 |
| 3 1 1 1 | 10 31 1 3 | 10 141 | (-) 31650 | 0.015792 |
| 3 1 1 1 | 12 31 1 3 | 12 141 | (+) 31652 | 0.008656 |
| 3 1 1 1 | 12 31 1 3 | 12 141 | (-) 31652 | -0.011254 |
| 3 1 1 1 | 13 31 1 3 | 13 141 | (+) 31653 | 0.008836 |
| 3 1 1 1 | 13 31 1 3 | 13 141 | (-) 31653 | -0.011115 |
| 3 1 1 1 | 19 31 1 3 | 19 141 | (-) 31659 | -0.006234 |
| 3 1 1 1 | 2 32 2 3 | 33 142 | (-) 31899 | 0.016959 |
| 3 1 1 1 | 3 32 2 3 | 34 142 | (-) 31900 | -0.006156 |
| 3 1 1 1 | 4 32 2 3 | 35 142 | (-) 31901 | 0.008597 |
| 3 1 1 1 | 5 32 2 3 | 36 142 | (-) 31902 | -0.006750 |
| 3 1 1 1 | 6 32 2 3 | 37 142 | (-) 31903 | -0.010769 |
| 3 1 1 1 | 9 32 2 3 | 40 142 | (-) 31906 | -0.008234 |
| 3 1 1 1 | 26 32 3 3 | 88 142 | (-) 31954 | -0.013389 |
| 3 1 1 1 | 27 32 3 3 | 89 142 | (-) 31955 | -0.010098 |
| 3 1 1 1 | 28 32 3 3 | 90 142 | (-) 31956 | 0.008525 |
| 3 1 1 1 | 30 32 3 3 | 92 142 | (-) 31958 | -0.005759 |
| 3 1 1 1 | 31 32 3 3 | 93 142 | (-) 31959 | -0.006561 |
| 3 1 1 1 | 26 32 4 3 | 119 142 | (-) 31985 | -0.014179 |
| 3 1 1 1 | 27 32 4 3 | 120 142 | (-) 31986 | -0.011178 |
| 3 1 1 1 | 28 32 4 3 | 121 142 | (-) 31987 | 0.008754 |
| 3 1 1 1 | 30 32 4 3 | 123 142 | (-) 31989 | -0.005943 |
| 3 1 1 1 | 31 32 4 3 | 124 142 | (-) 31990 | -0.007322 |
| 3 1 1 1 | 29 35 1 3 | 29 145 | (-) 32573 | 0.006827 |
| 3 1 1 1 | 30 35 1 3 | 30 145 | (-) 32574 | -0.006263 |
| 3 1 1 1 | 3 35 2 3 | 34 145 | (-) 32578 | -0.006707 |
| 3 1 1 1 | 16 36 5 3 | 140 146 | (-) 32910 | 0.006052 |
| 3 1 1 1 | 20 21 5 4 | 144 186 | (+) 41954 | 0.015601 |
| 3 1 1 1 | 21 21 5 4 | 145 186 | (+) 41955 | 0.009999 |
| 3 1 1 1 | 21 21 5 4 | 145 186 | (-) 41955 | 0.007991 |
| 3 1 1 1 | 22 21 5 4 | 146 186 | (+) 41956 | 0.015510 |
| 3 1 1 1 | 22 21 5 4 | 146 186 | (-) 41956 | 0.011063 |
| 3 1 1 1 | 23 21 5 4 | 147 186 | (+) 41957 | 0.005894 |
| 3 1 1 1 | 23 21 5 4 | 147 186 | (-) 41957 | 0.014728 |
| 3 1 1 1 | 24 21 5 4 | 148 186 | (+) 41958 | -0.013932 |
| 3 1 1 1 | 25 21 5 4 | 149 186 | (+) 41959 | 0.011752 |
| 3 1 1 1 | 25 21 5 4 | 149 186 | (-) 41959 | 0.009690 |
| 3 1 1 1 | 27 21 5 4 | 151 186 | (+) 41961 | -0.011866 |
| 3 1 1 1 | 27 21 5 4 | 151 186 | (-) 41961 | -0.010637 |
| 3 1 1 1 | 28 21 5 4 | 152 186 | (-) 41962 | -0.007955 |
| 3 1 1 1 | 31 21 5 4 | 155 186 | (-) 41965 | -0.005558 |
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.011912 |
| 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.009129 |
| 3 1 1 1 | 29 23 1 4 | 29 188 | (+) 42291 | 0.016015 |
| 3 1 1 1 | 30 23 1 4 | 30 188 | (-) 42292 | 0.008510 |
| 3 1 1 1 | 31 23 1 4 | 31 188 | (+) 42293 | 0.011688 |
| 3 1 1 1 | 31 23 1 4 | 31 188 | (-) 42293 | 0.006358 |
| 3 1 1 1 | 1 23 2 4 | 32 188 | (-) 42294 | 0.011078 |
| 3 1 1 1 | 2 23 2 4 | 33 188 | (+) 42295 | -0.011512 |
| 3 1 1 1 | 3 23 2 4 | 34 188 | (-) 42296 | 0.009497 |
| 3 1 1 1 | 5 23 2 4 | 36 188 | (+) 42298 | -0.008551 |
| 3 1 1 1 | 5 23 2 4 | 36 188 | (-) 42298 | -0.006937 |
| 3 1 1 1 | 6 23 2 4 | 37 188 | (-) 42299 | -0.007390 |
| 3 1 1 1 | 15 23 5 4 | 139 188 | (-) 42401 | -0.006990 |
| 3 1 1 1 | 24 25 2 4 | 55 190 | (-) 42769 | -0.005497 |
| 3 1 1 1 | 25 25 2 4 | 56 190 | (-) 42770 | -0.005629 |
| 3 1 1 1 | 25 26 1 4 | 25 191 | (+) 42965 | 0.005518 |
| 3 1 1 1 | 16 37 2 5 | 47 257 | (-) 57903 | -0.005969 |
| 3 1 1 1 | 16 37 3 5 | 78 257 | (-) 57934 | -0.006269 |
| 4 1 2 1 | 2 30 1 3 | 157 140 | (-) 31571 | -0.006941 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.022834 |
| 1 1 3 1 | 33 30 1 3 | 204 140 | (-) 31618 | -0.014116 |
| 1 1 3 1 | 34 30 1 3 | 205 140 | (-) 31619 | 0.015745 |
| 1 1 3 1 | 36 30 1 3 | 207 140 | (-) 31621 | -0.011442 |
| 1 1 3 1 | 37 30 1 3 | 208 140 | (-) 31622 | -0.010607 |
| 1 1 3 1 | 43 30 1 3 | 214 140 | (-) 31628 | -0.006313 |
| 1 1 3 1 | 40 31 1 3 | 211 141 | (-) 31851 | -0.012199 |
| 1 1 3 1 | 48 31 1 3 | 219 141 | (-) 31859 | -0.005710 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | -0.005901 |
| 1 1 3 1 | 24 24 1 4 | 195 189 | (-) 42683 | 0.013391 |
| 1 1 3 1 | 25 24 1 4 | 196 189 | (-) 42684 | -0.008353 |
| 1 1 3 1 | 26 24 1 4 | 197 189 | (-) 42685 | 0.009515 |
| 1 1 3 1 | 28 24 1 4 | 199 189 | (-) 42687 | -0.008318 |
| 1 1 3 1 | 30 24 1 4 | 201 189 | (-) 42689 | -0.006759 |
| 1 1 3 1 | 31 24 1 4 | 202 189 | (-) 42690 | -0.007900 |
| 4 2 1 1 | 7 16 3 3 | 39 78 | (-) 87135 | -0.014728 |
| 4 2 1 1 | 8 16 3 3 | 40 78 | (-) 87136 | -0.011078 |
| 4 2 1 1 | 1 19 5 3 | 65 81 | (-) 87587 | 0.005558 |
| 4 2 1 1 | 10 10 5 4 | 74 103 | (+) 90720 | -0.005894 |
| 4 2 1 1 | 10 10 5 4 | 74 103 | (-) 90720 | 0.008840 |
| 4 2 1 1 | 11 10 5 4 | 75 103 | (-) 90721 | 0.006750 |
| 4 2 1 1 | 2 5 1 5 | 2 129 | (+) 94340 | -0.010034 |
| 4 2 1 1 | 3 5 1 5 | 3 129 | (+) 94341 | -0.008123 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.013438 |
| 4 2 1 1 | 14 5 2 5 | 30 129 | (-) 94368 | -0.010741 |
| 3 2 2 1 | 2 6 1 5 | 82 130 | (+) 94562 | -0.010868 |
| 3 2 2 1 | 3 6 1 5 | 83 130 | (+) 94563 | -0.008416 |
| 3 2 2 1 | 4 6 1 5 | 84 130 | (+) 94564 | 0.006639 |
| 2 2 3 1 | 12 17 1 3 | 123 79 | (-) 87361 | -0.007955 |
| 2 2 3 1 | 13 17 1 3 | 124 79 | (-) 87362 | -0.007390 |
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.019025 |
| 2 2 3 1 | 30 4 1 5 | 141 128 | (+) 94337 | -0.011881 |
| 2 2 3 1 | 31 4 1 5 | 142 128 | (+) 94338 | 0.012647 |
| 2 2 3 1 | 2 6 1 5 | 113 130 | (-) 94593 | -0.007540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.198136
Printed all double excitations greater than 0.005449
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 99072
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4319367062 11.7535956675
2 0.4772586035 12.9868672262
3 0.4852498037 13.2043188471
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.165346249041050
@@ 4 2 -124.120024351806961
@@ 4 3 -124.112033151534376
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 37.4520 %
Double Excitation Contribution : 62.5480 %
||T1||/||T2|| : 0.7738
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | -0.233305 |
| 2 3 | 2 1 | 113 | | -0.131581 |
| 3 2 | 1 1 | 81 | | -0.233305 |
| 3 2 | 2 1 | 82 | | -0.131581 |
| 4 1 | 1 5 | 65 | | 0.463625 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.548670 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.353683 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.353683 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.184769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.122396
Printed all double excitations greater than 0.158175
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9144 %
Double Excitation Contribution : 6.0856 %
||T1||/||T2|| : 3.9284
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | -0.593571 |
| 2 3 | 2 1 | 113 | | -0.319241 |
| 3 2 | 1 1 | 81 | | 0.593571 |
| 3 2 | 2 1 | 82 | | 0.319241 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.020377 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.020377 |
| 4 2 2 1 | 15 1 1 3 | 170 63 | 14182 | -0.010522 |
| 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | -0.024457 |
| 4 2 2 1 | 9 1 1 5 | 164 125 | 28188 | 0.012817 |
| 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | -0.017790 |
| 4 2 2 1 | 9 2 1 5 | 164 126 | 28414 | 0.011479 |
| 1 2 3 1 | 43 1 1 3 | 214 63 | 14226 | 0.010522 |
| 1 2 3 1 | 40 1 1 5 | 211 125 | 28235 | 0.024457 |
| 1 2 3 1 | 41 1 1 5 | 212 125 | 28236 | 0.012817 |
| 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | 0.017790 |
| 1 2 3 1 | 41 2 1 5 | 212 126 | 28462 | 0.011479 |
| 3 1 1 2 | 1 1 5 1 | 125 156 | 35155 | -0.024457 |
| 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | -0.017790 |
| 3 1 1 2 | 1 2 5 1 | 125 157 | 35381 | -0.012817 |
| 3 1 1 2 | 2 2 5 1 | 126 157 | 35382 | -0.011479 |
| 3 1 1 2 | 1 4 3 1 | 63 159 | 35771 | -0.010522 |
| 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | -0.024457 |
| 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | -0.017790 |
| 3 1 1 2 | 1 25 5 1 | 125 180 | 40579 | 0.012817 |
| 3 1 1 2 | 2 25 5 1 | 126 180 | 40580 | 0.011479 |
| 3 1 1 2 | 1 31 3 1 | 63 186 | 41873 | -0.010522 |
| 4 1 1 1 | 7 45 1 3 | 7 155 | 72951 | 0.016677 |
| 4 1 1 1 | 8 45 1 3 | 8 155 | 72952 | 0.011749 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | 0.015535 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | -0.026217 |
| 4 1 1 1 | 3 27 2 4 | 19 192 | 78217 | -0.011928 |
| 4 1 1 1 | 11 27 4 4 | 59 192 | 78257 | 0.025932 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | 0.009895 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.019280 |
| 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | -0.016677 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | 78261 | -0.025414 |
| 4 1 1 1 | 16 27 4 4 | 64 192 | 78262 | 0.013750 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | 78264 | -0.019564 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.043605 |
| 4 1 1 1 | 4 28 1 4 | 4 193 | 78344 | -0.026909 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | 0.026386 |
| 4 1 1 1 | 7 28 1 4 | 7 193 | 78347 | -0.020739 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | 78348 | -0.016458 |
| 4 1 1 1 | 16 29 4 4 | 64 194 | 78546 | -0.015777 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | -0.023898 |
| 4 1 1 1 | 10 30 2 4 | 26 195 | 78650 | -0.017981 |
| 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | 0.016050 |
| 4 1 1 1 | 13 30 2 4 | 29 195 | 78653 | -0.013189 |
| 4 1 1 1 | 14 30 2 4 | 30 195 | 78654 | -0.011278 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | -0.024299 |
| 4 1 1 1 | 9 30 4 4 | 57 195 | 78681 | -0.017981 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | 0.013451 |
| 4 1 1 1 | 13 30 4 4 | 61 195 | 78685 | -0.009986 |
| 4 1 1 1 | 12 34 5 4 | 76 199 | 79268 | 0.010791 |
| 4 1 1 1 | 2 45 3 5 | 34 265 | 88598 | -0.014239 |
| 4 1 1 1 | 7 45 3 5 | 39 265 | 88603 | -0.010190 |
| 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | -0.016677 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | 88708 | 0.025414 |
| 4 1 1 1 | 3 46 1 5 | 3 266 | 88709 | -0.013750 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | 88711 | 0.019564 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.043605 |
| 4 1 1 1 | 6 46 4 5 | 54 266 | 88760 | 0.026909 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | -0.026386 |
| 4 1 1 1 | 9 46 4 5 | 57 266 | 88763 | 0.020739 |
| 4 1 1 1 | 10 46 4 5 | 58 266 | 88764 | 0.016458 |
| 4 1 1 1 | 3 48 1 5 | 3 268 | 88993 | 0.015777 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | 89041 | -0.029413 |
| 4 1 1 1 | 5 48 4 5 | 53 268 | 89043 | -0.014121 |
| 4 1 1 1 | 6 48 4 5 | 54 268 | 89044 | -0.011749 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | 89045 | 0.020057 |
| 4 1 1 1 | 10 48 4 5 | 58 268 | 89048 | 0.011212 |
| 4 1 1 1 | 15 53 1 5 | 15 273 | 89715 | -0.010791 |
| 4 1 1 1 | 4 53 2 5 | 20 273 | 89720 | 0.010219 |
| 3 1 2 1 | 15 26 1 4 | 95 191 | 78151 | 0.014239 |
| 3 1 2 1 | 20 26 1 4 | 100 191 | 78156 | 0.010190 |
| 3 1 2 1 | 1 34 1 4 | 81 199 | 79273 | -0.010219 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | -0.015535 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | 0.026217 |
| 3 1 2 1 | 20 45 1 5 | 100 265 | 88664 | 0.011928 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.043605 |
| 3 1 2 1 | 5 46 1 5 | 85 266 | 88791 | 0.027310 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | -0.031289 |
| 3 1 2 1 | 8 46 1 5 | 88 266 | 88794 | 0.026869 |
| 3 1 2 1 | 9 46 1 5 | 89 266 | 88795 | 0.019361 |
| 3 1 2 1 | 13 46 1 5 | 93 266 | 88799 | -0.011096 |
| 3 1 2 1 | 14 46 1 5 | 94 266 | 88800 | -0.011265 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | 0.024299 |
| 3 1 2 1 | 27 48 1 5 | 107 268 | 89097 | 0.017981 |
| 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | -0.013451 |
| 3 1 2 1 | 31 48 1 5 | 111 268 | 89101 | 0.009986 |
| 2 1 3 1 | 7 44 1 3 | 118 154 | 72920 | -0.016677 |
| 2 1 3 1 | 8 44 1 3 | 119 154 | 72921 | -0.011749 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.043605 |
| 2 1 3 1 | 4 27 1 4 | 115 192 | 78313 | -0.027310 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | 0.031289 |
| 2 1 3 1 | 7 27 1 4 | 118 192 | 78316 | -0.026869 |
| 2 1 3 1 | 8 27 1 4 | 119 192 | 78317 | -0.019361 |
| 2 1 3 1 | 12 27 1 4 | 123 192 | 78321 | 0.011096 |
| 2 1 3 1 | 13 27 1 4 | 124 192 | 78322 | 0.011265 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | 78594 | 0.029413 |
| 2 1 3 1 | 3 29 1 4 | 114 194 | 78596 | 0.014121 |
| 2 1 3 1 | 4 29 1 4 | 115 194 | 78597 | -0.011749 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | 78598 | -0.020057 |
| 2 1 3 1 | 8 29 1 4 | 119 194 | 78601 | -0.011212 |
| 2 1 3 1 | 29 45 1 5 | 140 265 | 88704 | -0.025932 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | -0.009895 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | -0.019280 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | 0.023898 |
| 2 1 3 1 | 27 48 1 5 | 138 268 | 89128 | 0.017981 |
| 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | -0.016050 |
| 2 1 3 1 | 30 48 1 5 | 141 268 | 89131 | 0.013189 |
| 2 1 3 1 | 31 48 1 5 | 142 268 | 89132 | 0.011278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.193819
Printed all double excitations greater than 0.009868
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.6568 %
Double Excitation Contribution : 12.3432 %
||T1||/||T2|| : 2.6649
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.522170 |
| 2 3 | 2 1 | 113 | | 0.276291 |
| 3 2 | 1 1 | 81 | | 0.522170 |
| 3 2 | 2 1 | 82 | | 0.276291 |
| 4 1 | 1 5 | 65 | | 0.393205 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.189763 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.116748 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.116748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.187250
Printed all double excitations greater than 0.070266
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 198002
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4351764512 11.8417536138
2 0.4613851809 12.5549294273
3 0.4909557449 13.3595854042
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.162106504027648
@@ 4 2 -124.135897774327304
@@ 4 3 -124.106327210379163
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 54.8017 %
Double Excitation Contribution (+/-): 0.6942 % / 44.5041 %
||T1||/||T2|| : 1.1011
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.452878 |
| 2 3 | 2 1 | 113 | | 0.247551 |
| 3 2 | 1 1 | 81 | | -0.452878 |
| 3 2 | 2 1 | 82 | | -0.247551 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.453575 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.300991 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.300991 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | 0.166198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.148056
Printed all double excitations greater than 0.134459
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1759 %
Double Excitation Contribution (+/-): 0.4451 % / 1.3790 %
||T1||/||T2|| : 7.3363
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.587654 |
| 2 3 | 2 1 | 113 | | 0.321525 |
| 3 2 | 1 1 | 81 | | 0.587654 |
| 3 2 | 2 1 | 82 | | 0.321525 |
| 4 1 | 1 5 | 65 | | 0.209523 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 3 1 1 5 | 158 125 | (-) 28182 | -0.006395 |
| 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | -0.011530 |
| 4 2 2 1 | 9 1 1 5 | 164 125 | (-) 28188 | 0.006018 |
| 4 2 2 1 | 2 2 1 5 | 157 126 | (-) 28407 | -0.005466 |
| 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | -0.008259 |
| 4 2 2 1 | 6 2 1 5 | 161 126 | (-) 28411 | -0.005502 |
| 4 2 2 1 | 9 2 1 5 | 164 126 | (-) 28414 | 0.005420 |
| 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | -0.009861 |
| 1 2 3 1 | 41 1 1 5 | 212 125 | (-) 28236 | -0.005685 |
| 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | -0.007102 |
| 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.009861 |
| 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | 0.007102 |
| 3 1 1 2 | 1 2 5 1 | 125 157 | (-) 35381 | 0.005685 |
| 3 1 1 2 | 2 18 5 1 | 126 173 | (-) 38998 | 0.005466 |
| 3 1 1 2 | 1 19 5 1 | 125 174 | (-) 39223 | 0.006395 |
| 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | -0.011530 |
| 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | -0.008259 |
| 3 1 1 2 | 2 22 5 1 | 126 177 | (-) 39902 | 0.005502 |
| 3 1 1 2 | 1 25 5 1 | 125 180 | (-) 40579 | 0.006018 |
| 3 1 1 2 | 2 25 5 1 | 126 180 | (-) 40580 | 0.005420 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.007550 |
| 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | 0.005995 |
| 4 1 1 1 | 7 45 1 3 | 7 155 | (-) 72951 | -0.005874 |
| 4 1 1 1 | 8 45 1 3 | 8 155 | (-) 72952 | -0.006122 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | 0.005520 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | -0.007780 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | -0.010505 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | 0.013187 |
| 4 1 1 1 | 3 27 2 4 | 19 192 | (-) 78217 | 0.005967 |
| 4 1 1 1 | 11 27 4 4 | 59 192 | (+) 78257 | 0.012562 |
| 4 1 1 1 | 11 27 4 4 | 59 192 | (-) 78257 | -0.013416 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | 0.007616 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.014056 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.009827 |
| 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | 0.007861 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | -0.011614 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | 0.012756 |
| 4 1 1 1 | 16 27 4 4 | 64 192 | (+) 78262 | 0.009285 |
| 4 1 1 1 | 16 27 4 4 | 64 192 | (-) 78262 | -0.006591 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | -0.011371 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | 0.009775 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.016487 |
| 4 1 1 1 | 4 28 1 4 | 4 193 | (-) 78344 | 0.010734 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | 0.008437 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | -0.012151 |
| 4 1 1 1 | 7 28 1 4 | 7 193 | (+) 78347 | -0.007282 |
| 4 1 1 1 | 7 28 1 4 | 7 193 | (-) 78347 | 0.009904 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | (+) 78348 | -0.006546 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | 0.007755 |
| 4 1 1 1 | 16 29 4 4 | 64 194 | (+) 78546 | -0.005798 |
| 4 1 1 1 | 16 29 4 4 | 64 194 | (-) 78546 | 0.008130 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.011187 |
| 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | 0.007961 |
| 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | -0.007873 |
| 4 1 1 1 | 13 30 2 4 | 29 195 | (-) 78653 | 0.006555 |
| 4 1 1 1 | 14 30 2 4 | 30 195 | (-) 78654 | 0.005567 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.009382 |
| 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | 0.007803 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | -0.006315 |
| 4 1 1 1 | 12 34 5 4 | 76 199 | (-) 79268 | -0.005476 |
| 4 1 1 1 | 2 45 3 5 | 34 265 | (-) 88598 | -0.007099 |
| 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | -0.007861 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | -0.011614 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | 0.012756 |
| 4 1 1 1 | 3 46 1 5 | 3 266 | (+) 88709 | 0.009285 |
| 4 1 1 1 | 3 46 1 5 | 3 266 | (-) 88709 | -0.006591 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | -0.011371 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | 0.009775 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.016487 |
| 4 1 1 1 | 6 46 4 5 | 54 266 | (-) 88760 | 0.010734 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | -0.012151 |
| 4 1 1 1 | 9 46 4 5 | 57 266 | (-) 88763 | 0.009904 |
| 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | 0.007755 |
| 4 1 1 1 | 3 48 1 5 | 3 268 | (+) 88993 | -0.005798 |
| 4 1 1 1 | 3 48 1 5 | 3 268 | (-) 88993 | 0.008130 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | 0.011786 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | -0.015036 |
| 4 1 1 1 | 5 48 4 5 | 53 268 | (+) 89043 | 0.009494 |
| 4 1 1 1 | 5 48 4 5 | 53 268 | (-) 89043 | -0.007390 |
| 4 1 1 1 | 6 48 4 5 | 54 268 | (-) 89044 | -0.005576 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | -0.008502 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | (-) 89045 | 0.010181 |
| 4 1 1 1 | 10 48 4 5 | 58 268 | (+) 89048 | -0.007410 |
| 4 1 1 1 | 10 48 4 5 | 58 268 | (-) 89048 | 0.005836 |
| 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | -0.008437 |
| 4 1 1 1 | 15 53 1 5 | 15 273 | (-) 89715 | -0.005476 |
| 3 1 2 1 | 15 26 1 4 | 95 191 | (-) 78151 | -0.007099 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | 0.005520 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | -0.007780 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | -0.010505 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | 0.013187 |
| 3 1 2 1 | 20 45 1 5 | 100 265 | (-) 88664 | 0.005967 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.020786 |
| 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | 0.012711 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | -0.015341 |
| 3 1 2 1 | 8 46 1 5 | 88 266 | (-) 88794 | 0.013470 |
| 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | 0.009657 |
| 3 1 2 1 | 13 46 1 5 | 93 266 | (-) 88799 | -0.005586 |
| 3 1 2 1 | 14 46 1 5 | 94 266 | (-) 88800 | -0.005737 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.009382 |
| 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | 0.007803 |
| 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | -0.006315 |
| 2 1 3 1 | 7 44 1 3 | 118 154 | (-) 72920 | -0.005874 |
| 2 1 3 1 | 8 44 1 3 | 119 154 | (-) 72921 | -0.006122 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.020786 |
| 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | 0.012711 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | -0.015341 |
| 2 1 3 1 | 7 27 1 4 | 118 192 | (-) 78316 | 0.013470 |
| 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | 0.009657 |
| 2 1 3 1 | 12 27 1 4 | 123 192 | (-) 78321 | -0.005586 |
| 2 1 3 1 | 13 27 1 4 | 124 192 | (-) 78322 | -0.005737 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | 0.011786 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | -0.015036 |
| 2 1 3 1 | 3 29 1 4 | 114 194 | (+) 78596 | 0.009494 |
| 2 1 3 1 | 3 29 1 4 | 114 194 | (-) 78596 | -0.007390 |
| 2 1 3 1 | 4 29 1 4 | 115 194 | (-) 78597 | 0.005576 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | -0.008502 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | (-) 78598 | 0.010181 |
| 2 1 3 1 | 8 29 1 4 | 119 194 | (+) 78601 | -0.007410 |
| 2 1 3 1 | 8 29 1 4 | 119 194 | (-) 78601 | 0.005836 |
| 2 1 3 1 | 29 45 1 5 | 140 265 | (+) 88704 | 0.012562 |
| 2 1 3 1 | 29 45 1 5 | 140 265 | (-) 88704 | -0.013416 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | 0.007616 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.014056 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.009827 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.011187 |
| 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | 0.007961 |
| 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | -0.007873 |
| 2 1 3 1 | 30 48 1 5 | 141 268 | (-) 89131 | 0.006555 |
| 2 1 3 1 | 31 48 1 5 | 142 268 | (-) 89132 | 0.005567 |
| 2 1 3 1 | 12 55 1 5 | 123 275 | (+) 90107 | 0.007282 |
| 4 2 1 2 | 2 3 3 1 | 34 278 | (+) 90444 | 0.006546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198167
Printed all double excitations greater than 0.005402
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3954 %
Double Excitation Contribution (+/-): 0.4571 % / 10.1475 %
||T1||/||T2|| : 2.9034
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.578757 |
| 2 3 | 2 1 | 113 | | 0.309556 |
| 3 2 | 1 1 | 81 | | -0.578757 |
| 3 2 | 2 1 | 82 | | -0.309556 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.204032 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.132663 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.132663 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | -0.070327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.189098
Printed all double excitations greater than 0.065129
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 337
Number of t2 amplitudes : 118408
Total number of amplitudes in ccsd : 118745
Iter. 1: Coupled cluster RSTAR energy : -124.5972829552656407
Iter. 1: Coupled cluster CC3 energy : -124.6109291308021625
Iter. 2: Coupled cluster CC3 energy : -124.6105449649652712
Iter. 3: Coupled cluster CC3 energy : -124.6111059427158239
Iter. 4: Coupled cluster CC3 energy : -124.6112839310168141
Iter. 5: Coupled cluster CC3 energy : -124.6112603116464754
Iter. 6: Coupled cluster CC3 energy : -124.6112597344995834
Iter. 7: Coupled cluster CC3 energy : -124.6112609322125309
Iter. 8: Coupled cluster CC3 energy : -124.6112606142610701
Iter. 9: Coupled cluster CC3 energy : -124.6112606162695329
CC3 energy converged to within 0.10D-07 is -124.611260616270
Final 2-norm of the CC vector function: 1.47171724D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1656292963
Total RSTAR energy: -124.5972829553
Total CC3 energy: -124.6112606163
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 118745
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.501544
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3215694735 8.7503504937
2 0.3554379422 9.6719584082
3 0.4681324668 12.7385324150
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.289691142764994
@@ 1 2 -124.255822674063850
@@ 1 3 -124.143128149478400
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2392 %
Double Excitation Contribution : 5.7608 %
||T1||/||T2|| : 4.0446
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.915080 |
| 1 1 | 2 5 | 222 | | 0.276460 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.099308 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.070466 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | 0.069558 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.057682 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.057682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.194154
Printed all double excitations greater than 0.048003
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7359 %
Double Excitation Contribution : 7.2641 %
||T1||/||T2|| : 3.5730
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | -0.273627 |
| 1 1 | 2 5 | 222 | | 0.910583 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.099338 |
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.076351 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | 0.055500 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | 0.056898 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | -0.091144 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | -0.091144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.192599
Printed all double excitations greater than 0.053904
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7385 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.2413 %
Double Excitation Contribution : 83.7587 %
||T1||/||T2|| : 0.4403
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 222 | | 0.168722 |
| 1 1 | 3 5 | 223 | | -0.274512 |
| 1 1 | 6 5 | 226 | | -0.086635 |
| 2 2 | 1 1 | 276 | | 0.121261 |
| 3 3 | 1 1 | 307 | | 0.121261 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | 0.411889 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | 0.458393 |
| 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | 0.411889 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.458393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9488
Printed all single excitations greater than 0.080601
Printed all double excitations greater than 0.183040
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= 0.468132
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.321732 8.754782
2 0.355524 9.674293
3 0.468506 12.748698
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= 0.468506
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.321731 8.754745
2 0.355523 9.674272
3 0.468503 12.748602
Converged root to diff. 0.000004 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.142758107147671
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2565 %
Double Excitation Contribution : 5.7435 %
||T1||/||T2|| : 4.0511
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.915184 |
| 1 1 | 2 5 | 222 | | 0.276392 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.099156 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.070460 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | 0.069471 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.057492 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.057492 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.194172
Printed all double excitations greater than 0.047931
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7529 %
Double Excitation Contribution : 7.2471 %
||T1||/||T2|| : 3.5775
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | -0.273817 |
| 1 1 | 2 5 | 222 | | 0.910614 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.099256 |
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.076302 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | 0.055476 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | 0.056875 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | -0.090967 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | -0.090967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.192617
Printed all double excitations greater than 0.053841
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.3530 %
Double Excitation Contribution : 83.6470 %
||T1||/||T2|| : 0.4422
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 222 | | 0.168627 |
| 1 1 | 3 5 | 223 | | -0.275617 |
| 1 1 | 6 5 | 226 | | -0.086924 |
| 2 2 | 1 1 | 276 | | 0.122045 |
| 3 3 | 1 1 | 307 | | 0.122045 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | 0.411485 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | 0.458225 |
| 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | 0.411485 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.458225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9489
Printed all single excitations greater than 0.080878
Printed all double excitations greater than 0.182917
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= 0.355523
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.322238 8.768540
2 0.355793 9.681626
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= 0.355793
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.322237 8.768515
2 0.355793 9.681613
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.255467878933501
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3114 %
Double Excitation Contribution : 5.6886 %
||T1||/||T2|| : 4.0717
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.915499 |
| 1 1 | 2 5 | 222 | | 0.276158 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.098771 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.070464 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | 0.069244 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.056828 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.056828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.194228
Printed all double excitations greater than 0.047702
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8061 %
Double Excitation Contribution : 7.1939 %
||T1||/||T2|| : 3.5918
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | -0.274396 |
| 1 1 | 2 5 | 222 | | 0.910715 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.099048 |
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.076182 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | 0.055425 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | 0.056822 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | -0.090406 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | -0.090406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.192672
Printed all double excitations greater than 0.053643
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.322237
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.322378 8.772357
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.322378
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.322378 8.772345
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.288882873444251
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3266 %
Double Excitation Contribution : 5.6734 %
||T1||/||T2|| : 4.0775
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.915577 |
| 1 1 | 2 5 | 222 | | 0.276127 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.098650 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.070461 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | 0.069170 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.056651 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.056651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.194244
Printed all double excitations greater than 0.047638
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 237153
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.446087
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2910436369 7.9197002255
2 0.3309966987 9.0068783417
3 0.4433388195 12.0638629529
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.320216979369917
@@ 1 2 -124.280263917527691
@@ 1 3 -124.167921796759799
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7915 %
Double Excitation Contribution (+/-): 0.2116 % / 0.9969 %
||T1||/||T2|| : 9.0415
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.938951 |
| 1 1 | 3 5 | 223 | | 0.247450 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.027327 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | -0.027378 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | 0.022909 |
| 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | 0.022105 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | 0.026809 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.025617 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.025617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.198788
Printed all double excitations greater than 0.021986
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9986 %
Double Excitation Contribution (+/-): 0.1034 % / 0.8980 %
||T1||/||T2|| : 9.9427
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 222 | | 0.963686 |
| 1 1 | 6 5 | 226 | | 0.206950 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.038766 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.026585 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | 0.022005 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.021811 |
| 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | 0.021064 |
| 1 1 1 1 | 8 2 5 5 | 228 222 | (-) 26100 | 0.020897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.198996
Printed all double excitations greater than 0.020014
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0639 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3234 %
Double Excitation Contribution (+/-): 1.1752 % / 1.5015 %
||T1||/||T2|| : 6.0299
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 | 276 | | -0.586421 |
| 2 2 | 2 1 | 277 | | -0.331130 |
| 3 3 | 1 1 | 307 | | -0.586421 |
| 3 3 | 2 1 | 308 | | -0.331130 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | 0.047047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.197305
Printed all double excitations greater than 0.032721
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= 0.443339
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291051 7.919896
2 0.331000 9.006978
3 0.443328 12.063556
Converged root to diff. 0.000011 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.167933095234616
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7915 %
Double Excitation Contribution (+/-): 0.2115 % / 0.9969 %
||T1||/||T2|| : 9.0415
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.938953 |
| 1 1 | 3 5 | 223 | | 0.247448 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.027326 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | -0.027378 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | 0.022909 |
| 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | 0.022105 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | 0.026809 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.025617 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.025617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.198788
Printed all double excitations greater than 0.021986
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9986 %
Double Excitation Contribution (+/-): 0.1034 % / 0.8980 %
||T1||/||T2|| : 9.9426
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 222 | | 0.963687 |
| 1 1 | 6 5 | 226 | | 0.206950 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.038767 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.026585 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | 0.022005 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.021811 |
| 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | 0.021064 |
| 1 1 1 1 | 8 2 5 5 | 228 222 | (-) 26100 | 0.020897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.198996
Printed all double excitations greater than 0.020014
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3234 %
Double Excitation Contribution (+/-): 1.1752 % / 1.5015 %
||T1||/||T2|| : 6.0299
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 | 276 | | -0.586421 |
| 2 2 | 2 1 | 277 | | -0.331131 |
| 3 3 | 1 1 | 307 | | -0.586421 |
| 3 3 | 2 1 | 308 | | -0.331131 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | 0.047047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.197305
Printed all double excitations greater than 0.032721
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= 0.331000
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291479 7.931549
2 0.331238 9.013440
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= 0.331238
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291479 7.931534
2 0.331238 9.013432
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 -124.280023073252067
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9315 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8044 %
Double Excitation Contribution (+/-): 0.2087 % / 0.9868 %
||T1||/||T2|| : 9.0908
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.938999 |
| 1 1 | 3 5 | 223 | | 0.247798 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.027195 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | -0.027325 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | 0.022897 |
| 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | 0.022093 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | 0.026803 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.025329 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.025329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.198801
Printed all double excitations greater than 0.021868
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0134 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0055 %
Double Excitation Contribution (+/-): 0.1023 % / 0.8922 %
||T1||/||T2|| : 9.9777
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 222 | | 0.963805 |
| 1 1 | 6 5 | 226 | | 0.207097 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.038684 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.026590 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | 0.021962 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.021784 |
| 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | 0.021053 |
| 1 1 1 1 | 8 2 5 5 | 228 222 | (-) 26100 | 0.020906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.199003
Printed all double excitations greater than 0.019945
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.291479
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291615 7.935237
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.291615
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291614 7.935228
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 -124.319646328688620
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8076 %
Double Excitation Contribution (+/-): 0.2080 % / 0.9844 %
||T1||/||T2|| : 9.1029
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.939003 |
| 1 1 | 3 5 | 223 | | 0.247851 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.027159 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | -0.027292 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | 0.022880 |
| 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | 0.022085 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | 0.026797 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.025273 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.025273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.198804
Printed all double excitations greater than 0.021840
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.567544
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2390454330 6.5047571210
2 0.3823336801 10.4038286653
3 0.5476531604 14.9024005602
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.372215183268025
@@ 2 2 -124.228926936182077
@@ 2 3 -124.063607455913527
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0969 %
Double Excitation Contribution : 5.9031 %
||T1||/||T2|| : 3.9925
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.895395 |
| 2 1 | 2 5 | 126 | | 0.345228 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.083970 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.084186 |
| 1 1 2 1 | 47 21 1 4 | 202 186 | 42012 | 0.051892 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | 0.051601 |
| 3 3 2 1 | 25 10 1 4 | 105 103 | 90751 | -0.051892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.194007
Printed all double excitations greater than 0.048593
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2680 %
Double Excitation Contribution : 7.7320 %
||T1||/||T2|| : 3.4544
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | -0.345842 |
| 2 1 | 2 5 | 126 | | 0.870408 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.123691 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.138838 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.078535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.192112
Printed all double excitations greater than 0.055613
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 42.5777 %
Double Excitation Contribution : 57.4223 %
||T1||/||T2|| : 0.8611
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 | 156 | | 0.314861 |
| 2 1 | 3 5 | 127 | | 0.526783 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.364521 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.208971 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.446239 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.267788 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.167996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9232
Printed all single excitations greater than 0.130503
Printed all double excitations greater than 0.151555
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= 0.547653
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.239103 6.506323
2 0.382397 10.405555
3 0.547864 14.908151
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= 0.547864
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.239102 6.506309
2 0.382397 10.405539
3 0.547862 14.908093
Converged root to diff. 0.000002 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -124.063398253533720
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5063 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1023 %
Double Excitation Contribution : 5.8977 %
||T1||/||T2|| : 3.9945
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.895382 |
| 2 1 | 2 5 | 126 | | 0.345331 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.083897 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.084157 |
| 1 1 2 1 | 47 21 1 4 | 202 186 | 42012 | 0.051878 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | 0.051595 |
| 3 3 2 1 | 25 10 1 4 | 105 103 | 90751 | -0.051878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.194013
Printed all double excitations greater than 0.048570
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2768 %
Double Excitation Contribution : 7.7232 %
||T1||/||T2|| : 3.4566
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | -0.345961 |
| 2 1 | 2 5 | 126 | | 0.870408 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.123574 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.138783 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.078523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.192122
Printed all double excitations greater than 0.055581
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9081 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 42.8233 %
Double Excitation Contribution : 57.1767 %
||T1||/||T2|| : 0.8654
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 | 156 | | 0.315846 |
| 2 1 | 3 5 | 127 | | 0.528325 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.363437 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.208890 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.444834 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.267578 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.167855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9232
Printed all single excitations greater than 0.130879
Printed all double excitations greater than 0.151231
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= 0.382397
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.239549 6.518460
2 0.382882 10.418762
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= 0.382882
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.239548 6.518431
2 0.382881 10.418732
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 -124.228379258137068
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5184 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1533 %
Double Excitation Contribution : 5.8467 %
||T1||/||T2|| : 4.0129
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.895338 |
| 2 1 | 2 5 | 126 | | 0.346110 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.083349 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.083906 |
| 1 1 2 1 | 47 21 1 4 | 202 186 | 42012 | 0.051739 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | 0.051526 |
| 3 3 2 1 | 25 10 1 4 | 105 103 | 90751 | -0.051739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.194065
Printed all double excitations greater than 0.048360
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4187 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3646 %
Double Excitation Contribution : 7.6354 %
||T1||/||T2|| : 3.4780
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | -0.346935 |
| 2 1 | 2 5 | 126 | | 0.870467 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.122646 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.138063 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.078341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.192213
Printed all double excitations greater than 0.055265
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.239548
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.239889 6.527709
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.239889
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.239888 6.527691
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 -124.371372394388345
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1910 %
Double Excitation Contribution : 5.8090 %
||T1||/||T2|| : 4.0267
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.895332 |
| 2 1 | 2 5 | 126 | | 0.346623 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.082954 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.083721 |
| 1 1 2 1 | 47 21 1 4 | 202 186 | 42012 | 0.051638 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | 0.051473 |
| 3 3 2 1 | 25 10 1 4 | 105 103 | 90751 | -0.051638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.194104
Printed all double excitations greater than 0.048204
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.558877
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1387271791 3.7749585708
2 0.3705901985 10.0842722770
3 0.5481691639 14.9164417299
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.472533437169758
@@ 2 2 -124.240670417726250
@@ 2 3 -124.063091452408869
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3846 %
Double Excitation Contribution (+/-): 0.0875 % / 0.5280 %
||T1||/||T2|| : 12.7077
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.834447 |
| 2 1 | 2 5 | 126 | | 0.528036 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.026326 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.017455 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | -0.017052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.199384
Printed all double excitations greater than 0.015690
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5808 %
Double Excitation Contribution (+/-): 0.1639 % / 1.2553 %
||T1||/||T2|| : 8.3343
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | -0.533027 |
| 2 1 | 2 5 | 126 | | 0.815199 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.031697 |
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.050142 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.025738 |
| 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.031557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.198576
Printed all double excitations greater than 0.023826
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.0108 %
Double Excitation Contribution (+/-): 0.7725 % / 25.2167 %
||T1||/||T2|| : 1.6875
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 | 156 | | 0.605875 |
| 2 1 | 1 4 | 94 | | -0.443547 |
| 2 1 | 2 4 | 95 | | -0.271401 |
| 2 1 | 3 5 | 127 | | 0.184907 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.266927 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.337897 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.112886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9326
Printed all single excitations greater than 0.172059
Printed all double excitations greater than 0.101959
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= 0.548169
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.138740 3.775305
2 0.370612 10.084853
3 0.548278 14.919415
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= 0.548278
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.138740 3.775302
2 0.370611 10.084847
3 0.548278 14.919415
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 -124.062982203960189
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3847 %
Double Excitation Contribution (+/-): 0.0874 % / 0.5279 %
||T1||/||T2|| : 12.7087
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.834433 |
| 2 1 | 2 5 | 126 | | 0.528059 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.026323 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.017455 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | -0.017051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.199384
Printed all double excitations greater than 0.015689
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5809 %
Double Excitation Contribution (+/-): 0.1639 % / 1.2552 %
||T1||/||T2|| : 8.3346
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | -0.533052 |
| 2 1 | 2 5 | 126 | | 0.815182 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.031695 |
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.050133 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.025739 |
| 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.031559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.198576
Printed all double excitations greater than 0.023825
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.5960 %
Double Excitation Contribution (+/-): 0.7562 % / 24.6478 %
||T1||/||T2|| : 1.7136
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 | 156 | | 0.600198 |
| 2 1 | 1 4 | 94 | | -0.454251 |
| 2 1 | 2 4 | 95 | | -0.277500 |
| 2 1 | 3 5 | 127 | | 0.185121 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.263864 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.333941 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.111573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9335
Printed all single excitations greater than 0.172738
Printed all double excitations greater than 0.100805
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= 0.370611
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.139013 3.782735
2 0.371162 10.099843
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= 0.371162
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.139012 3.782720
2 0.371162 10.099819
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 -124.240099100792705
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3915 %
Double Excitation Contribution (+/-): 0.0864 % / 0.5221 %
||T1||/||T2|| : 12.7799
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.834173 |
| 2 1 | 2 5 | 126 | | 0.528494 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.026164 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.017405 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | -0.016976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.199391
Printed all double excitations greater than 0.015602
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6019 %
Double Excitation Contribution (+/-): 0.1600 % / 1.2381 %
||T1||/||T2|| : 8.3980
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | -0.533740 |
| 2 1 | 2 5 | 126 | | 0.814834 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.031039 |
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.049904 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.025696 |
| 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.031504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.198597
Printed all double excitations greater than 0.023648
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.139012
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.139314 3.790940
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.139314
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.139314 3.790934
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 -124.471946365315716
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3987 %
Double Excitation Contribution (+/-): 0.0853 % / 0.5160 %
||T1||/||T2|| : 12.8574
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.833908 |
| 2 1 | 2 5 | 126 | | 0.528944 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.025991 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.017347 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | -0.016900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.199398
Printed all double excitations greater than 0.015508
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.567544
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2390454330 6.5047571210
2 0.3823336801 10.4038286653
3 0.5476531604 14.9024005602
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.372215183268025
@@ 3 2 -124.228926936182120
@@ 3 3 -124.063607455913512
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0969 %
Double Excitation Contribution : 5.9031 %
||T1||/||T2|| : 3.9925
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.895395 |
| 3 1 | 2 5 | 126 | | 0.345228 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.083970 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.084186 |
| 1 1 3 1 | 31 21 1 4 | 202 186 | 42012 | -0.051892 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | 0.051601 |
| 3 2 2 1 | 25 10 1 4 | 105 103 | 90751 | -0.051892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.194007
Printed all double excitations greater than 0.048593
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2680 %
Double Excitation Contribution : 7.7320 %
||T1||/||T2|| : 3.4544
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | -0.345842 |
| 3 1 | 2 5 | 126 | | 0.870408 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.123691 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.138838 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.078535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.192112
Printed all double excitations greater than 0.055613
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 42.5777 %
Double Excitation Contribution : 57.4223 %
||T1||/||T2|| : 0.8611
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 | 172 | | 0.314861 |
| 3 1 | 3 5 | 127 | | 0.526783 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.364521 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.208971 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.446239 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.267788 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.167996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9232
Printed all single excitations greater than 0.130503
Printed all double excitations greater than 0.151555
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= 0.547653
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.239103 6.506323
2 0.382397 10.405555
3 0.547864 14.908151
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= 0.547864
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.239102 6.506309
2 0.382397 10.405539
3 0.547862 14.908093
Converged root to diff. 0.000002 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -124.063398253533720
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5063 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1023 %
Double Excitation Contribution : 5.8977 %
||T1||/||T2|| : 3.9945
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.895382 |
| 3 1 | 2 5 | 126 | | 0.345331 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.083897 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.084157 |
| 1 1 3 1 | 31 21 1 4 | 202 186 | 42012 | -0.051878 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | 0.051595 |
| 3 2 2 1 | 25 10 1 4 | 105 103 | 90751 | -0.051878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.194013
Printed all double excitations greater than 0.048570
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2768 %
Double Excitation Contribution : 7.7232 %
||T1||/||T2|| : 3.4566
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | -0.345961 |
| 3 1 | 2 5 | 126 | | 0.870408 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.123574 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.138783 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.078523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.192122
Printed all double excitations greater than 0.055581
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9081 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 42.8233 %
Double Excitation Contribution : 57.1767 %
||T1||/||T2|| : 0.8654
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 | 172 | | 0.315846 |
| 3 1 | 3 5 | 127 | | 0.528325 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.363437 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.208890 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.444834 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.267578 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.167855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9232
Printed all single excitations greater than 0.130879
Printed all double excitations greater than 0.151231
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= 0.382397
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.239549 6.518460
2 0.382882 10.418762
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= 0.382882
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.239548 6.518431
2 0.382881 10.418732
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 -124.228379258137110
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5184 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1533 %
Double Excitation Contribution : 5.8467 %
||T1||/||T2|| : 4.0129
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.895338 |
| 3 1 | 2 5 | 126 | | 0.346110 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.083349 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.083906 |
| 1 1 3 1 | 31 21 1 4 | 202 186 | 42012 | -0.051739 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | 0.051526 |
| 3 2 2 1 | 25 10 1 4 | 105 103 | 90751 | -0.051739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.194065
Printed all double excitations greater than 0.048360
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4187 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3646 %
Double Excitation Contribution : 7.6354 %
||T1||/||T2|| : 3.4780
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | -0.346935 |
| 3 1 | 2 5 | 126 | | 0.870467 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.122646 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.138063 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.078341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.192213
Printed all double excitations greater than 0.055265
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.239548
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.239889 6.527709
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.239889
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.239888 6.527691
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 -124.371372394388331
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1910 %
Double Excitation Contribution : 5.8090 %
||T1||/||T2|| : 4.0267
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.895332 |
| 3 1 | 2 5 | 126 | | 0.346623 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.082954 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.083721 |
| 1 1 3 1 | 31 21 1 4 | 202 186 | 42012 | -0.051638 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | 0.051473 |
| 3 2 2 1 | 25 10 1 4 | 105 103 | 90751 | -0.051638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.194104
Printed all double excitations greater than 0.048204
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.558877
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1387271791 3.7749585708
2 0.3705901985 10.0842722770
3 0.5481691639 14.9164417299
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.472533437169744
@@ 3 2 -124.240670417726292
@@ 3 3 -124.063091452408869
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3846 %
Double Excitation Contribution (+/-): 0.0875 % / 0.5280 %
||T1||/||T2|| : 12.7077
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.834447 |
| 3 1 | 2 5 | 126 | | 0.528036 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.026326 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.017455 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | -0.017052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.199384
Printed all double excitations greater than 0.015690
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5808 %
Double Excitation Contribution (+/-): 0.1639 % / 1.2553 %
||T1||/||T2|| : 8.3343
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | -0.533027 |
| 3 1 | 2 5 | 126 | | 0.815199 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.031697 |
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.050142 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.025738 |
| 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.031557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.198576
Printed all double excitations greater than 0.023826
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.0108 %
Double Excitation Contribution (+/-): 0.7725 % / 25.2167 %
||T1||/||T2|| : 1.6875
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 | 172 | | 0.605875 |
| 3 1 | 1 4 | 94 | | -0.443547 |
| 3 1 | 2 4 | 95 | | -0.271401 |
| 3 1 | 3 5 | 127 | | 0.184907 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.266927 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.337897 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.112886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9326
Printed all single excitations greater than 0.172059
Printed all double excitations greater than 0.101959
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= 0.548169
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.138740 3.775305
2 0.370612 10.084853
3 0.548278 14.919415
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= 0.548278
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.138740 3.775302
2 0.370611 10.084847
3 0.548278 14.919415
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 -124.062982203960175
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3847 %
Double Excitation Contribution (+/-): 0.0874 % / 0.5279 %
||T1||/||T2|| : 12.7087
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.834433 |
| 3 1 | 2 5 | 126 | | 0.528059 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.026323 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.017455 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | -0.017051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.199384
Printed all double excitations greater than 0.015689
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5809 %
Double Excitation Contribution (+/-): 0.1639 % / 1.2552 %
||T1||/||T2|| : 8.3346
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | -0.533052 |
| 3 1 | 2 5 | 126 | | 0.815182 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.031695 |
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.050133 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.025739 |
| 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.031559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.198576
Printed all double excitations greater than 0.023825
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.5960 %
Double Excitation Contribution (+/-): 0.7562 % / 24.6478 %
||T1||/||T2|| : 1.7136
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 | 172 | | 0.600198 |
| 3 1 | 1 4 | 94 | | -0.454251 |
| 3 1 | 2 4 | 95 | | -0.277500 |
| 3 1 | 3 5 | 127 | | 0.185121 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.263864 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.333941 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.111573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9335
Printed all single excitations greater than 0.172738
Printed all double excitations greater than 0.100805
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= 0.370611
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.139013 3.782735
2 0.371162 10.099843
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= 0.371162
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.139012 3.782720
2 0.371162 10.099819
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 -124.240099100792733
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3915 %
Double Excitation Contribution (+/-): 0.0864 % / 0.5221 %
||T1||/||T2|| : 12.7799
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.834173 |
| 3 1 | 2 5 | 126 | | 0.528494 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.026164 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.017405 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | -0.016976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.199391
Printed all double excitations greater than 0.015602
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6019 %
Double Excitation Contribution (+/-): 0.1600 % / 1.2381 %
||T1||/||T2|| : 8.3980
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | -0.533740 |
| 3 1 | 2 5 | 126 | | 0.814834 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.031039 |
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.049904 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.025696 |
| 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.031504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.198597
Printed all double excitations greater than 0.023648
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.139012
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.139314 3.790940
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.139314
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.139314 3.790934
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 -124.471946365315702
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3987 %
Double Excitation Contribution (+/-): 0.0853 % / 0.5160 %
||T1||/||T2|| : 12.8574
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.833908 |
| 3 1 | 2 5 | 126 | | 0.528944 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.025991 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.017347 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | -0.016900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.199398
Printed all double excitations greater than 0.015508
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 99072
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.485250
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4034181704 10.9775668326
2 0.4710987055 12.8192478749
3 0.4773919186 12.9904949158
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.207842445849465
@@ 4 2 -124.140161910816275
@@ 4 3 -124.133868697667538
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.9915 %
Double Excitation Contribution : 77.0085 %
||T1||/||T2|| : 0.5464
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | -0.164350 |
| 3 2 | 1 1 | 81 | | -0.164350 |
| 4 1 | 1 5 | 65 | | 0.380537 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.614954 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.392241 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.392241 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.203811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.095899
Printed all double excitations greater than 0.175509
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6413 %
Double Excitation Contribution : 9.3587 %
||T1||/||T2|| : 3.1121
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | -0.580556 |
| 2 3 | 2 1 | 113 | | -0.318477 |
| 3 2 | 1 1 | 81 | | 0.580556 |
| 3 2 | 2 1 | 82 | | 0.318477 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.019047 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.019047 |
| 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | -0.031163 |
| 4 2 2 1 | 9 1 1 5 | 164 125 | 28188 | 0.014960 |
| 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | -0.022395 |
| 4 2 2 1 | 9 2 1 5 | 164 126 | 28414 | 0.013102 |
| 1 2 3 1 | 40 1 1 5 | 211 125 | 28235 | 0.031163 |
| 1 2 3 1 | 41 1 1 5 | 212 125 | 28236 | 0.014960 |
| 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | 0.022395 |
| 1 2 3 1 | 41 2 1 5 | 212 126 | 28462 | 0.013102 |
| 3 1 1 2 | 1 1 5 1 | 125 156 | 35155 | -0.031163 |
| 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | -0.022395 |
| 3 1 1 2 | 1 2 5 1 | 125 157 | 35381 | -0.014960 |
| 3 1 1 2 | 2 2 5 1 | 126 157 | 35382 | -0.013102 |
| 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | -0.031163 |
| 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | -0.022395 |
| 3 1 1 2 | 1 25 5 1 | 125 180 | 40579 | 0.014960 |
| 3 1 1 2 | 2 25 5 1 | 126 180 | 40580 | 0.013102 |
| 4 1 1 1 | 7 45 1 3 | 7 155 | 72951 | 0.021687 |
| 4 1 1 1 | 8 45 1 3 | 8 155 | 72952 | 0.015328 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | 0.019531 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | -0.030074 |
| 4 1 1 1 | 11 27 4 4 | 59 192 | 78257 | 0.039578 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | 0.014098 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.025987 |
| 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | -0.021687 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | 78261 | -0.032047 |
| 4 1 1 1 | 16 27 4 4 | 64 192 | 78262 | 0.017093 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | 78264 | -0.023003 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.060880 |
| 4 1 1 1 | 4 28 1 4 | 4 193 | 78344 | -0.037958 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | 0.032580 |
| 4 1 1 1 | 7 28 1 4 | 7 193 | 78347 | -0.024418 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | 78348 | -0.018085 |
| 4 1 1 1 | 16 29 4 4 | 64 194 | 78546 | -0.018553 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | -0.034369 |
| 4 1 1 1 | 10 30 2 4 | 26 195 | 78650 | -0.025320 |
| 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | 0.019615 |
| 4 1 1 1 | 13 30 2 4 | 29 195 | 78653 | -0.015523 |
| 4 1 1 1 | 14 30 2 4 | 30 195 | 78654 | -0.012484 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | -0.034595 |
| 4 1 1 1 | 9 30 4 4 | 57 195 | 78681 | -0.025320 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | 0.016987 |
| 4 1 1 1 | 12 34 5 4 | 76 199 | 79268 | 0.014975 |
| 4 1 1 1 | 2 45 3 5 | 34 265 | 88598 | -0.015518 |
| 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | -0.021687 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | 88708 | 0.032047 |
| 4 1 1 1 | 3 46 1 5 | 3 266 | 88709 | -0.017093 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | 88711 | 0.023003 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.060880 |
| 4 1 1 1 | 6 46 4 5 | 54 266 | 88760 | 0.037958 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | -0.032580 |
| 4 1 1 1 | 9 46 4 5 | 57 266 | 88763 | 0.024418 |
| 4 1 1 1 | 10 46 4 5 | 58 266 | 88764 | 0.018085 |
| 4 1 1 1 | 3 48 1 5 | 3 268 | 88993 | 0.018553 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | 89041 | -0.042828 |
| 4 1 1 1 | 5 48 4 5 | 53 268 | 89043 | -0.019216 |
| 4 1 1 1 | 6 48 4 5 | 54 268 | 89044 | -0.015328 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | 89045 | 0.025514 |
| 4 1 1 1 | 10 48 4 5 | 58 268 | 89048 | 0.013726 |
| 4 1 1 1 | 15 53 1 5 | 15 273 | 89715 | -0.014975 |
| 3 1 2 1 | 15 26 1 4 | 95 191 | 78151 | 0.015518 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | -0.019531 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | 0.030074 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.060880 |
| 3 1 2 1 | 5 46 1 5 | 85 266 | 88791 | 0.038185 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | -0.037283 |
| 3 1 2 1 | 8 46 1 5 | 88 266 | 88794 | 0.030767 |
| 3 1 2 1 | 9 46 1 5 | 89 266 | 88795 | 0.020795 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | 0.034595 |
| 3 1 2 1 | 27 48 1 5 | 107 268 | 89097 | 0.025320 |
| 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | -0.016987 |
| 2 1 3 1 | 7 44 1 3 | 118 154 | 72920 | -0.021687 |
| 2 1 3 1 | 8 44 1 3 | 119 154 | 72921 | -0.015328 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.060880 |
| 2 1 3 1 | 4 27 1 4 | 115 192 | 78313 | -0.038185 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | 0.037283 |
| 2 1 3 1 | 7 27 1 4 | 118 192 | 78316 | -0.030767 |
| 2 1 3 1 | 8 27 1 4 | 119 192 | 78317 | -0.020795 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | 78594 | 0.042828 |
| 2 1 3 1 | 3 29 1 4 | 114 194 | 78596 | 0.019216 |
| 2 1 3 1 | 4 29 1 4 | 115 194 | 78597 | -0.015328 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | 78598 | -0.025514 |
| 2 1 3 1 | 8 29 1 4 | 119 194 | 78601 | -0.013726 |
| 2 1 3 1 | 29 45 1 5 | 140 265 | 88704 | -0.039578 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | -0.014098 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | -0.025987 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | 0.034369 |
| 2 1 3 1 | 27 48 1 5 | 138 268 | 89128 | 0.025320 |
| 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | -0.019615 |
| 2 1 3 1 | 30 48 1 5 | 141 268 | 89131 | 0.015523 |
| 2 1 3 1 | 31 48 1 5 | 142 268 | 89132 | 0.012484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.190411
Printed all double excitations greater than 0.012237
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.7563 %
Double Excitation Contribution : 13.2437 %
||T1||/||T2|| : 2.5594
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.547579 |
| 2 3 | 2 1 | 113 | | 0.298026 |
| 3 2 | 1 1 | 81 | | 0.547579 |
| 3 2 | 2 1 | 82 | | 0.298026 |
| 4 1 | 1 5 | 65 | | 0.255281 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.152196 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.091248 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.091248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9393
Printed all single excitations greater than 0.186286
Printed all double excitations greater than 0.072784
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= 0.477392
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.403497 10.979723
2 0.471120 12.819836
3 0.477414 12.991090
Converged root to diff. -0.000022 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -124.133846819668364
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.0054 %
Double Excitation Contribution : 76.9946 %
||T1||/||T2|| : 0.5466
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | -0.164443 |
| 3 2 | 1 1 | 81 | | -0.164443 |
| 4 1 | 1 5 | 65 | | 0.380607 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.614874 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.392221 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.392221 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.203803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.095928
Printed all double excitations greater than 0.175493
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6532 %
Double Excitation Contribution : 9.3468 %
||T1||/||T2|| : 3.1143
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | -0.580604 |
| 2 3 | 2 1 | 113 | | -0.318483 |
| 3 2 | 1 1 | 81 | | 0.580604 |
| 3 2 | 2 1 | 82 | | 0.318483 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.019035 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.019035 |
| 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | -0.031142 |
| 4 2 2 1 | 9 1 1 5 | 164 125 | 28188 | 0.014956 |
| 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | -0.022380 |
| 4 2 2 1 | 9 2 1 5 | 164 126 | 28414 | 0.013098 |
| 1 2 3 1 | 40 1 1 5 | 211 125 | 28235 | 0.031142 |
| 1 2 3 1 | 41 1 1 5 | 212 125 | 28236 | 0.014956 |
| 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | 0.022380 |
| 1 2 3 1 | 41 2 1 5 | 212 126 | 28462 | 0.013098 |
| 3 1 1 2 | 1 1 5 1 | 125 156 | 35155 | -0.031142 |
| 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | -0.022380 |
| 3 1 1 2 | 1 2 5 1 | 125 157 | 35381 | -0.014956 |
| 3 1 1 2 | 2 2 5 1 | 126 157 | 35382 | -0.013098 |
| 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | -0.031142 |
| 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | -0.022380 |
| 3 1 1 2 | 1 25 5 1 | 125 180 | 40579 | 0.014956 |
| 3 1 1 2 | 2 25 5 1 | 126 180 | 40580 | 0.013098 |
| 4 1 1 1 | 7 45 1 3 | 7 155 | 72951 | 0.021675 |
| 4 1 1 1 | 8 45 1 3 | 8 155 | 72952 | 0.015320 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | 0.019517 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | -0.030063 |
| 4 1 1 1 | 11 27 4 4 | 59 192 | 78257 | 0.039548 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | 0.014086 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.025968 |
| 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | -0.021675 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | 78261 | -0.032032 |
| 4 1 1 1 | 16 27 4 4 | 64 192 | 78262 | 0.017084 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | 78264 | -0.022994 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.060810 |
| 4 1 1 1 | 4 28 1 4 | 4 193 | 78344 | -0.037915 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | 0.032559 |
| 4 1 1 1 | 7 28 1 4 | 7 193 | 78347 | -0.024407 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | 78348 | -0.018082 |
| 4 1 1 1 | 16 29 4 4 | 64 194 | 78546 | -0.018545 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | -0.034328 |
| 4 1 1 1 | 10 30 2 4 | 26 195 | 78650 | -0.025295 |
| 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | 0.019603 |
| 4 1 1 1 | 13 30 2 4 | 29 195 | 78653 | -0.015515 |
| 4 1 1 1 | 14 30 2 4 | 30 195 | 78654 | -0.012482 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | -0.034556 |
| 4 1 1 1 | 9 30 4 4 | 57 195 | 78681 | -0.025295 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | 0.016975 |
| 4 1 1 1 | 12 34 5 4 | 76 199 | 79268 | 0.014967 |
| 4 1 1 1 | 2 45 3 5 | 34 265 | 88598 | -0.015516 |
| 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | -0.021675 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | 88708 | 0.032032 |
| 4 1 1 1 | 3 46 1 5 | 3 266 | 88709 | -0.017084 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | 88711 | 0.022994 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.060810 |
| 4 1 1 1 | 6 46 4 5 | 54 266 | 88760 | 0.037915 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | -0.032559 |
| 4 1 1 1 | 9 46 4 5 | 57 266 | 88763 | 0.024407 |
| 4 1 1 1 | 10 46 4 5 | 58 266 | 88764 | 0.018082 |
| 4 1 1 1 | 3 48 1 5 | 3 268 | 88993 | 0.018545 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | 89041 | -0.042797 |
| 4 1 1 1 | 5 48 4 5 | 53 268 | 89043 | -0.019204 |
| 4 1 1 1 | 6 48 4 5 | 54 268 | 89044 | -0.015320 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | 89045 | 0.025502 |
| 4 1 1 1 | 10 48 4 5 | 58 268 | 89048 | 0.013720 |
| 4 1 1 1 | 15 53 1 5 | 15 273 | 89715 | -0.014967 |
| 3 1 2 1 | 15 26 1 4 | 95 191 | 78151 | 0.015516 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | -0.019517 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | 0.030063 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.060810 |
| 3 1 2 1 | 5 46 1 5 | 85 266 | 88791 | 0.038143 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | -0.037263 |
| 3 1 2 1 | 8 46 1 5 | 88 266 | 88794 | 0.030756 |
| 3 1 2 1 | 9 46 1 5 | 89 266 | 88795 | 0.020793 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | 0.034556 |
| 3 1 2 1 | 27 48 1 5 | 107 268 | 89097 | 0.025295 |
| 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | -0.016975 |
| 2 1 3 1 | 7 44 1 3 | 118 154 | 72920 | -0.021675 |
| 2 1 3 1 | 8 44 1 3 | 119 154 | 72921 | -0.015320 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.060810 |
| 2 1 3 1 | 4 27 1 4 | 115 192 | 78313 | -0.038143 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | 0.037263 |
| 2 1 3 1 | 7 27 1 4 | 118 192 | 78316 | -0.030756 |
| 2 1 3 1 | 8 27 1 4 | 119 192 | 78317 | -0.020793 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | 78594 | 0.042797 |
| 2 1 3 1 | 3 29 1 4 | 114 194 | 78596 | 0.019204 |
| 2 1 3 1 | 4 29 1 4 | 115 194 | 78597 | -0.015320 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | 78598 | -0.025502 |
| 2 1 3 1 | 8 29 1 4 | 119 194 | 78601 | -0.013720 |
| 2 1 3 1 | 29 45 1 5 | 140 265 | 88704 | -0.039548 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | -0.014086 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | -0.025968 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | 0.034328 |
| 2 1 3 1 | 27 48 1 5 | 138 268 | 89128 | 0.025295 |
| 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | -0.019603 |
| 2 1 3 1 | 30 48 1 5 | 141 268 | 89131 | 0.015515 |
| 2 1 3 1 | 31 48 1 5 | 142 268 | 89132 | 0.012482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.190424
Printed all double excitations greater than 0.012229
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.7628 %
Double Excitation Contribution : 13.2372 %
||T1||/||T2|| : 2.5602
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.547582 |
| 2 3 | 2 1 | 113 | | 0.298027 |
| 3 2 | 1 1 | 81 | | 0.547582 |
| 3 2 | 2 1 | 82 | | 0.298027 |
| 4 1 | 1 5 | 65 | | 0.255394 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.152280 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.091306 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.091306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9394
Printed all single excitations greater than 0.186293
Printed all double excitations greater than 0.072766
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= 0.471120
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.403559 10.981406
2 0.471141 12.820410
Converged root to diff. -0.000021 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.140119205272725
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.0287 %
Double Excitation Contribution : 76.9713 %
||T1||/||T2|| : 0.5470
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | -0.164493 |
| 3 2 | 1 1 | 81 | | -0.164493 |
| 4 1 | 1 5 | 65 | | 0.380843 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.614746 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.392186 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.392186 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.203813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.095976
Printed all double excitations greater than 0.175467
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6620 %
Double Excitation Contribution : 9.3380 %
||T1||/||T2|| : 3.1159
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | -0.580638 |
| 2 3 | 2 1 | 113 | | -0.318491 |
| 3 2 | 1 1 | 81 | | 0.580638 |
| 3 2 | 2 1 | 82 | | 0.318491 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.019030 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.019030 |
| 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | -0.031129 |
| 4 2 2 1 | 9 1 1 5 | 164 125 | 28188 | 0.014953 |
| 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | -0.022372 |
| 4 2 2 1 | 9 2 1 5 | 164 126 | 28414 | 0.013095 |
| 1 2 3 1 | 40 1 1 5 | 211 125 | 28235 | 0.031129 |
| 1 2 3 1 | 41 1 1 5 | 212 125 | 28236 | 0.014953 |
| 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | 0.022372 |
| 1 2 3 1 | 41 2 1 5 | 212 126 | 28462 | 0.013095 |
| 3 1 1 2 | 1 1 5 1 | 125 156 | 35155 | -0.031129 |
| 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | -0.022372 |
| 3 1 1 2 | 1 2 5 1 | 125 157 | 35381 | -0.014953 |
| 3 1 1 2 | 2 2 5 1 | 126 157 | 35382 | -0.013095 |
| 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | -0.031129 |
| 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | -0.022372 |
| 3 1 1 2 | 1 25 5 1 | 125 180 | 40579 | 0.014953 |
| 3 1 1 2 | 2 25 5 1 | 126 180 | 40580 | 0.013095 |
| 4 1 1 1 | 7 45 1 3 | 7 155 | 72951 | 0.021666 |
| 4 1 1 1 | 8 45 1 3 | 8 155 | 72952 | 0.015314 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | 0.019504 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | -0.030051 |
| 4 1 1 1 | 11 27 4 4 | 59 192 | 78257 | 0.039526 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | 0.014078 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.025955 |
| 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | -0.021666 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | 78261 | -0.032021 |
| 4 1 1 1 | 16 27 4 4 | 64 192 | 78262 | 0.017077 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | 78264 | -0.022987 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.060761 |
| 4 1 1 1 | 4 28 1 4 | 4 193 | 78344 | -0.037886 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | 0.032544 |
| 4 1 1 1 | 7 28 1 4 | 7 193 | 78347 | -0.024398 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | 78348 | -0.018079 |
| 4 1 1 1 | 16 29 4 4 | 64 194 | 78546 | -0.018537 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | -0.034303 |
| 4 1 1 1 | 10 30 2 4 | 26 195 | 78650 | -0.025276 |
| 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | 0.019595 |
| 4 1 1 1 | 13 30 2 4 | 29 195 | 78653 | -0.015510 |
| 4 1 1 1 | 14 30 2 4 | 30 195 | 78654 | -0.012481 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | -0.034531 |
| 4 1 1 1 | 9 30 4 4 | 57 195 | 78681 | -0.025276 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | 0.016967 |
| 4 1 1 1 | 12 34 5 4 | 76 199 | 79268 | 0.014961 |
| 4 1 1 1 | 2 45 3 5 | 34 265 | 88598 | -0.015511 |
| 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | -0.021666 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | 88708 | 0.032021 |
| 4 1 1 1 | 3 46 1 5 | 3 266 | 88709 | -0.017077 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | 88711 | 0.022987 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.060761 |
| 4 1 1 1 | 6 46 4 5 | 54 266 | 88760 | 0.037886 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | -0.032544 |
| 4 1 1 1 | 9 46 4 5 | 57 266 | 88763 | 0.024398 |
| 4 1 1 1 | 10 46 4 5 | 58 266 | 88764 | 0.018079 |
| 4 1 1 1 | 3 48 1 5 | 3 268 | 88993 | 0.018537 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | 89041 | -0.042776 |
| 4 1 1 1 | 5 48 4 5 | 53 268 | 89043 | -0.019194 |
| 4 1 1 1 | 6 48 4 5 | 54 268 | 89044 | -0.015314 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | 89045 | 0.025493 |
| 4 1 1 1 | 10 48 4 5 | 58 268 | 89048 | 0.013715 |
| 4 1 1 1 | 15 53 1 5 | 15 273 | 89715 | -0.014961 |
| 3 1 2 1 | 15 26 1 4 | 95 191 | 78151 | 0.015511 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | -0.019504 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | 0.030051 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.060761 |
| 3 1 2 1 | 5 46 1 5 | 85 266 | 88791 | 0.038114 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | -0.037247 |
| 3 1 2 1 | 8 46 1 5 | 88 266 | 88794 | 0.030745 |
| 3 1 2 1 | 9 46 1 5 | 89 266 | 88795 | 0.020790 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | 0.034531 |
| 3 1 2 1 | 27 48 1 5 | 107 268 | 89097 | 0.025276 |
| 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | -0.016967 |
| 2 1 3 1 | 7 44 1 3 | 118 154 | 72920 | -0.021666 |
| 2 1 3 1 | 8 44 1 3 | 119 154 | 72921 | -0.015314 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.060761 |
| 2 1 3 1 | 4 27 1 4 | 115 192 | 78313 | -0.038114 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | 0.037247 |
| 2 1 3 1 | 7 27 1 4 | 118 192 | 78316 | -0.030745 |
| 2 1 3 1 | 8 27 1 4 | 119 192 | 78317 | -0.020790 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | 78594 | 0.042776 |
| 2 1 3 1 | 3 29 1 4 | 114 194 | 78596 | 0.019194 |
| 2 1 3 1 | 4 29 1 4 | 115 194 | 78597 | -0.015314 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | 78598 | -0.025493 |
| 2 1 3 1 | 8 29 1 4 | 119 194 | 78601 | -0.013715 |
| 2 1 3 1 | 29 45 1 5 | 140 265 | 88704 | -0.039526 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | -0.014078 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | -0.025955 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | 0.034303 |
| 2 1 3 1 | 27 48 1 5 | 138 268 | 89128 | 0.025276 |
| 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | -0.019595 |
| 2 1 3 1 | 30 48 1 5 | 141 268 | 89131 | 0.015510 |
| 2 1 3 1 | 31 48 1 5 | 142 268 | 89132 | 0.012481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.190433
Printed all double excitations greater than 0.012223
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.403559
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.404215 10.999247
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.404215
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.404209 10.999081
Converged root to diff. 0.000006 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.207051803368046
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.2465 %
Double Excitation Contribution : 76.7535 %
||T1||/||T2|| : 0.5503
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | -0.165287 |
| 3 2 | 1 1 | 81 | | -0.165287 |
| 4 1 | 1 5 | 65 | | 0.382717 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.613623 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.391777 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.391777 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.203769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.096429
Printed all double excitations greater than 0.175218
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 198002
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.490956
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3981661880 10.8346531205
2 0.4569813032 12.4350938178
3 0.4777836950 13.0011556932
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.213094428290290
@@ 4 2 -124.154279313081943
@@ 4 3 -124.133476921295255
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.7870 %
Double Excitation Contribution (+/-): 1.2666 % / 73.9464 %
||T1||/||T2|| : 0.5741
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.303681 |
| 2 3 | 2 1 | 113 | | 0.168505 |
| 3 2 | 1 1 | 81 | | -0.303681 |
| 3 2 | 2 1 | 82 | | -0.168505 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.586985 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.387931 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.387931 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | 0.218141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.099573
Printed all double excitations greater than 0.173451
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1802 %
Double Excitation Contribution (+/-): 0.6716 % / 2.1482 %
||T1||/||T2|| : 5.8706
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.581096 |
| 2 3 | 2 1 | 113 | | 0.322444 |
| 3 2 | 1 1 | 81 | | 0.581096 |
| 3 2 | 2 1 | 82 | | 0.322444 |
| 4 1 | 1 5 | 65 | | 0.221151 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 2 1 1 5 | 157 125 | (-) 28181 | -0.006761 |
| 4 2 2 1 | 3 1 1 5 | 158 125 | (-) 28182 | -0.007877 |
| 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | -0.014335 |
| 4 2 2 1 | 9 1 1 5 | 164 125 | (-) 28188 | 0.006913 |
| 4 2 2 1 | 2 2 1 5 | 157 126 | (-) 28407 | -0.007211 |
| 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | -0.010181 |
| 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | -0.012397 |
| 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | -0.008784 |
| 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.012397 |
| 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | 0.008784 |
| 3 1 1 2 | 1 18 5 1 | 125 173 | (-) 38997 | 0.006761 |
| 3 1 1 2 | 2 18 5 1 | 126 173 | (-) 38998 | 0.007211 |
| 3 1 1 2 | 1 19 5 1 | 125 174 | (-) 39223 | 0.007877 |
| 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | -0.014335 |
| 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | -0.010181 |
| 3 1 1 2 | 1 25 5 1 | 125 180 | (-) 40579 | 0.006913 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.008393 |
| 4 1 1 1 | 7 45 1 3 | 7 155 | (-) 72951 | -0.007550 |
| 4 1 1 1 | 8 45 1 3 | 8 155 | (-) 72952 | -0.007832 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | 0.007375 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | -0.009806 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | -0.012388 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | 0.015198 |
| 4 1 1 1 | 11 27 4 4 | 59 192 | (+) 78257 | 0.017381 |
| 4 1 1 1 | 11 27 4 4 | 59 192 | (-) 78257 | -0.020143 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | 0.010391 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | -0.006796 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.017805 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.013183 |
| 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | 0.010257 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | -0.014262 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | 0.016086 |
| 4 1 1 1 | 16 27 4 4 | 64 192 | (+) 78262 | 0.011496 |
| 4 1 1 1 | 16 27 4 4 | 64 192 | (-) 78262 | -0.008312 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | -0.013327 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | 0.011557 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.024649 |
| 4 1 1 1 | 4 28 1 4 | 4 193 | (-) 78344 | 0.015984 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | 0.011298 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | -0.015138 |
| 4 1 1 1 | 7 28 1 4 | 7 193 | (+) 78347 | -0.008666 |
| 4 1 1 1 | 7 28 1 4 | 7 193 | (-) 78347 | 0.011701 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | (+) 78348 | -0.007658 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | 0.008565 |
| 4 1 1 1 | 16 29 4 4 | 64 194 | (+) 78546 | -0.007005 |
| 4 1 1 1 | 16 29 4 4 | 64 194 | (-) 78546 | 0.009535 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.016392 |
| 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | 0.011537 |
| 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | -0.009765 |
| 4 1 1 1 | 13 30 2 4 | 29 195 | (-) 78653 | 0.007775 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.014316 |
| 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | 0.011517 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | -0.007980 |
| 4 1 1 1 | 12 34 5 4 | 76 199 | (-) 79268 | -0.007520 |
| 4 1 1 1 | 2 45 3 5 | 34 265 | (-) 88598 | -0.007768 |
| 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | -0.010257 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | -0.014262 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | 0.016086 |
| 4 1 1 1 | 3 46 1 5 | 3 266 | (+) 88709 | 0.011496 |
| 4 1 1 1 | 3 46 1 5 | 3 266 | (-) 88709 | -0.008312 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | -0.013327 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | 0.011557 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.024649 |
| 4 1 1 1 | 6 46 4 5 | 54 266 | (-) 88760 | 0.015984 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | -0.015138 |
| 4 1 1 1 | 9 46 4 5 | 57 266 | (-) 88763 | 0.011701 |
| 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | 0.008565 |
| 4 1 1 1 | 3 48 1 5 | 3 268 | (+) 88993 | -0.007005 |
| 4 1 1 1 | 3 48 1 5 | 3 268 | (-) 88993 | 0.009535 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | 0.016186 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | -0.021657 |
| 4 1 1 1 | 5 48 4 5 | 53 268 | (+) 89043 | 0.012026 |
| 4 1 1 1 | 5 48 4 5 | 53 268 | (-) 89043 | -0.009945 |
| 4 1 1 1 | 6 48 4 5 | 54 268 | (-) 89044 | -0.007284 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | -0.010531 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | (-) 89045 | 0.012910 |
| 4 1 1 1 | 10 48 4 5 | 58 268 | (+) 89048 | -0.008838 |
| 4 1 1 1 | 10 48 4 5 | 58 268 | (-) 89048 | 0.007125 |
| 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | -0.011298 |
| 4 1 1 1 | 15 53 1 5 | 15 273 | (-) 89715 | -0.007520 |
| 3 1 2 1 | 15 26 1 4 | 95 191 | (-) 78151 | -0.007768 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | 0.007375 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | -0.009806 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | -0.012388 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | 0.015198 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.029509 |
| 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | 0.018115 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | -0.018566 |
| 3 1 2 1 | 8 46 1 5 | 88 266 | (-) 88794 | 0.015574 |
| 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | 0.010518 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.014316 |
| 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | 0.011517 |
| 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | -0.007980 |
| 2 1 3 1 | 7 44 1 3 | 118 154 | (-) 72920 | -0.007550 |
| 2 1 3 1 | 8 44 1 3 | 119 154 | (-) 72921 | -0.007832 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.029509 |
| 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | 0.018115 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | -0.018566 |
| 2 1 3 1 | 7 27 1 4 | 118 192 | (-) 78316 | 0.015574 |
| 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | 0.010518 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | 0.016186 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | -0.021657 |
| 2 1 3 1 | 3 29 1 4 | 114 194 | (+) 78596 | 0.012026 |
| 2 1 3 1 | 3 29 1 4 | 114 194 | (-) 78596 | -0.009945 |
| 2 1 3 1 | 4 29 1 4 | 115 194 | (-) 78597 | 0.007284 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | -0.010531 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | (-) 78598 | 0.012910 |
| 2 1 3 1 | 8 29 1 4 | 119 194 | (+) 78601 | -0.008838 |
| 2 1 3 1 | 8 29 1 4 | 119 194 | (-) 78601 | 0.007125 |
| 2 1 3 1 | 29 45 1 5 | 140 265 | (+) 88704 | 0.017381 |
| 2 1 3 1 | 29 45 1 5 | 140 265 | (-) 88704 | -0.020143 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | 0.010391 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | -0.006796 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.017805 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.013183 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.016392 |
| 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | 0.011537 |
| 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | -0.009765 |
| 2 1 3 1 | 30 48 1 5 | 141 268 | (-) 89131 | 0.007775 |
| 2 1 3 1 | 12 55 1 5 | 123 275 | (+) 90107 | 0.008666 |
| 4 2 1 2 | 2 3 3 1 | 34 278 | (+) 90444 | 0.007658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.197160
Printed all double excitations greater than 0.006717
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3294 %
Double Excitation Contribution (+/-): 0.7002 % / 4.9704 %
||T1||/||T2|| : 4.0786
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.592094 |
| 2 3 | 2 1 | 113 | | 0.323655 |
| 3 2 | 1 1 | 81 | | -0.592094 |
| 3 2 | 2 1 | 82 | | -0.323655 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.106687 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.068736 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.068736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.194247
Printed all double excitations greater than 0.047626
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= 0.477784
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.398332 10.839156
2 0.457006 12.435755
3 0.477827 13.002337
Converged root to diff. -0.000043 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -124.133433511457895
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.8628 %
Double Excitation Contribution (+/-): 1.2639 % / 73.8733 %
||T1||/||T2|| : 0.5752
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.304140 |
| 2 3 | 2 1 | 113 | | 0.168771 |
| 3 2 | 1 1 | 81 | | -0.304140 |
| 3 2 | 2 1 | 82 | | -0.168771 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.586667 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.387771 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.387771 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | 0.218036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.099725
Printed all double excitations greater than 0.173363
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1863 %
Double Excitation Contribution (+/-): 0.6702 % / 2.1435 %
||T1||/||T2|| : 5.8771
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.581132 |
| 2 3 | 2 1 | 113 | | 0.322437 |
| 3 2 | 1 1 | 81 | | 0.581132 |
| 3 2 | 2 1 | 82 | | 0.322437 |
| 4 1 | 1 5 | 65 | | 0.221109 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 2 1 1 5 | 157 125 | (-) 28181 | -0.006747 |
| 4 2 2 1 | 3 1 1 5 | 158 125 | (-) 28182 | -0.007869 |
| 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | -0.014321 |
| 4 2 2 1 | 9 1 1 5 | 164 125 | (-) 28188 | 0.006909 |
| 4 2 2 1 | 2 2 1 5 | 157 126 | (-) 28407 | -0.007200 |
| 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | -0.010171 |
| 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | -0.012383 |
| 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | -0.008775 |
| 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.012383 |
| 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | 0.008775 |
| 3 1 1 2 | 1 18 5 1 | 125 173 | (-) 38997 | 0.006747 |
| 3 1 1 2 | 2 18 5 1 | 126 173 | (-) 38998 | 0.007200 |
| 3 1 1 2 | 1 19 5 1 | 125 174 | (-) 39223 | 0.007869 |
| 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | -0.014321 |
| 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | -0.010171 |
| 3 1 1 2 | 1 25 5 1 | 125 180 | (-) 40579 | 0.006909 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.008391 |
| 4 1 1 1 | 7 45 1 3 | 7 155 | (-) 72951 | -0.007540 |
| 4 1 1 1 | 8 45 1 3 | 8 155 | (-) 72952 | -0.007824 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | 0.007360 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | -0.009792 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | -0.012377 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | 0.015189 |
| 4 1 1 1 | 11 27 4 4 | 59 192 | (+) 78257 | 0.017359 |
| 4 1 1 1 | 11 27 4 4 | 59 192 | (-) 78257 | -0.020121 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | 0.010374 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | -0.006791 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.017780 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.013161 |
| 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | 0.010243 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | -0.014249 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | 0.016073 |
| 4 1 1 1 | 16 27 4 4 | 64 192 | (+) 78262 | 0.011484 |
| 4 1 1 1 | 16 27 4 4 | 64 192 | (-) 78262 | -0.008303 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | -0.013317 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | 0.011548 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.024590 |
| 4 1 1 1 | 4 28 1 4 | 4 193 | (-) 78344 | 0.015948 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | 0.011279 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | -0.015122 |
| 4 1 1 1 | 7 28 1 4 | 7 193 | (+) 78347 | -0.008657 |
| 4 1 1 1 | 7 28 1 4 | 7 193 | (-) 78347 | 0.011693 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | (+) 78348 | -0.007653 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | 0.008562 |
| 4 1 1 1 | 16 29 4 4 | 64 194 | (+) 78546 | -0.006999 |
| 4 1 1 1 | 16 29 4 4 | 64 194 | (-) 78546 | 0.009529 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.016357 |
| 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | 0.011515 |
| 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | -0.009756 |
| 4 1 1 1 | 13 30 2 4 | 29 195 | (-) 78653 | 0.007771 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.014281 |
| 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | 0.011494 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | -0.007972 |
| 4 1 1 1 | 12 34 5 4 | 76 199 | (-) 79268 | -0.007515 |
| 4 1 1 1 | 2 45 3 5 | 34 265 | (-) 88598 | -0.007765 |
| 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | -0.010243 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | -0.014249 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | 0.016073 |
| 4 1 1 1 | 3 46 1 5 | 3 266 | (+) 88709 | 0.011484 |
| 4 1 1 1 | 3 46 1 5 | 3 266 | (-) 88709 | -0.008303 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | -0.013317 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | 0.011548 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.024590 |
| 4 1 1 1 | 6 46 4 5 | 54 266 | (-) 88760 | 0.015948 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | -0.015122 |
| 4 1 1 1 | 9 46 4 5 | 57 266 | (-) 88763 | 0.011693 |
| 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | 0.008562 |
| 4 1 1 1 | 3 48 1 5 | 3 268 | (+) 88993 | -0.006999 |
| 4 1 1 1 | 3 48 1 5 | 3 268 | (-) 88993 | 0.009529 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | 0.016169 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | -0.021636 |
| 4 1 1 1 | 5 48 4 5 | 53 268 | (+) 89043 | 0.012009 |
| 4 1 1 1 | 5 48 4 5 | 53 268 | (-) 89043 | -0.009929 |
| 4 1 1 1 | 6 48 4 5 | 54 268 | (-) 89044 | -0.007274 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | -0.010521 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | (-) 89045 | 0.012900 |
| 4 1 1 1 | 10 48 4 5 | 58 268 | (+) 89048 | -0.008830 |
| 4 1 1 1 | 10 48 4 5 | 58 268 | (-) 89048 | 0.007117 |
| 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | -0.011279 |
| 4 1 1 1 | 15 53 1 5 | 15 273 | (-) 89715 | -0.007515 |
| 3 1 2 1 | 15 26 1 4 | 95 191 | (-) 78151 | -0.007765 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | 0.007360 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | -0.009792 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | -0.012377 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | 0.015189 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.029447 |
| 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | 0.018080 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | -0.018549 |
| 3 1 2 1 | 8 46 1 5 | 88 266 | (-) 88794 | 0.015565 |
| 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | 0.010515 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.014281 |
| 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | 0.011494 |
| 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | -0.007972 |
| 2 1 3 1 | 7 44 1 3 | 118 154 | (-) 72920 | -0.007540 |
| 2 1 3 1 | 8 44 1 3 | 119 154 | (-) 72921 | -0.007824 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.029447 |
| 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | 0.018080 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | -0.018549 |
| 2 1 3 1 | 7 27 1 4 | 118 192 | (-) 78316 | 0.015565 |
| 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | 0.010515 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | 0.016169 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | -0.021636 |
| 2 1 3 1 | 3 29 1 4 | 114 194 | (+) 78596 | 0.012009 |
| 2 1 3 1 | 3 29 1 4 | 114 194 | (-) 78596 | -0.009929 |
| 2 1 3 1 | 4 29 1 4 | 115 194 | (-) 78597 | 0.007274 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | -0.010521 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | (-) 78598 | 0.012900 |
| 2 1 3 1 | 8 29 1 4 | 119 194 | (+) 78601 | -0.008830 |
| 2 1 3 1 | 8 29 1 4 | 119 194 | (-) 78601 | 0.007117 |
| 2 1 3 1 | 29 45 1 5 | 140 265 | (+) 88704 | 0.017359 |
| 2 1 3 1 | 29 45 1 5 | 140 265 | (-) 88704 | -0.020121 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | 0.010374 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | -0.006791 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.017780 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.013161 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.016357 |
| 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | 0.011515 |
| 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | -0.009756 |
| 2 1 3 1 | 30 48 1 5 | 141 268 | (-) 89131 | 0.007771 |
| 2 1 3 1 | 12 55 1 5 | 123 275 | (+) 90107 | 0.008657 |
| 4 2 1 2 | 2 3 3 1 | 34 278 | (+) 90444 | 0.007653 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.197166
Printed all double excitations greater than 0.006710
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3288 %
Double Excitation Contribution (+/-): 0.6988 % / 4.9723 %
||T1||/||T2|| : 4.0784
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.592091 |
| 2 3 | 2 1 | 113 | | 0.323659 |
| 3 2 | 1 1 | 81 | | -0.592091 |
| 3 2 | 2 1 | 82 | | -0.323659 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.106888 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.068863 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.068863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.194246
Printed all double excitations greater than 0.047629
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= 0.457006
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.398589 10.846165
2 0.457046 12.436854
Converged root to diff. -0.000040 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.154214623392534
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.9792 %
Double Excitation Contribution (+/-): 1.2579 % / 73.7629 %
||T1||/||T2|| : 0.5770
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.304847 |
| 2 3 | 2 1 | 113 | | 0.169177 |
| 3 2 | 1 1 | 81 | | -0.304847 |
| 3 2 | 2 1 | 82 | | -0.169177 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.586180 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.387531 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.387531 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | 0.217936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.099958
Printed all double excitations greater than 0.173229
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4369 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1961 %
Double Excitation Contribution (+/-): 0.6682 % / 2.1357 %
||T1||/||T2|| : 5.8877
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.581190 |
| 2 3 | 2 1 | 113 | | 0.322440 |
| 3 2 | 1 1 | 81 | | 0.581190 |
| 3 2 | 2 1 | 82 | | 0.322440 |
| 4 1 | 1 5 | 65 | | 0.221009 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 2 1 1 5 | 157 125 | (-) 28181 | -0.006729 |
| 4 2 2 1 | 3 1 1 5 | 158 125 | (-) 28182 | -0.007856 |
| 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | -0.014298 |
| 4 2 2 1 | 9 1 1 5 | 164 125 | (-) 28188 | 0.006903 |
| 4 2 2 1 | 2 2 1 5 | 157 126 | (-) 28407 | -0.007184 |
| 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | -0.010156 |
| 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | -0.012361 |
| 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | -0.008762 |
| 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.012361 |
| 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | 0.008762 |
| 3 1 1 2 | 1 18 5 1 | 125 173 | (-) 38997 | 0.006729 |
| 3 1 1 2 | 2 18 5 1 | 126 173 | (-) 38998 | 0.007184 |
| 3 1 1 2 | 1 19 5 1 | 125 174 | (-) 39223 | 0.007856 |
| 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | -0.014298 |
| 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | -0.010156 |
| 3 1 1 2 | 1 25 5 1 | 125 180 | (-) 40579 | 0.006903 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.008385 |
| 4 1 1 1 | 7 45 1 3 | 7 155 | (-) 72951 | -0.007524 |
| 4 1 1 1 | 8 45 1 3 | 8 155 | (-) 72952 | -0.007808 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | 0.007342 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | -0.009773 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | -0.012363 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | 0.015175 |
| 4 1 1 1 | 11 27 4 4 | 59 192 | (+) 78257 | 0.017316 |
| 4 1 1 1 | 11 27 4 4 | 59 192 | (-) 78257 | -0.020067 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | 0.010348 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | -0.006774 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.017743 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.013129 |
| 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | 0.010222 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | -0.014228 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | 0.016050 |
| 4 1 1 1 | 16 27 4 4 | 64 192 | (+) 78262 | 0.011466 |
| 4 1 1 1 | 16 27 4 4 | 64 192 | (-) 78262 | -0.008290 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | -0.013303 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | 0.011536 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.024495 |
| 4 1 1 1 | 4 28 1 4 | 4 193 | (-) 78344 | 0.015892 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | 0.011251 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | -0.015095 |
| 4 1 1 1 | 7 28 1 4 | 7 193 | (+) 78347 | -0.008646 |
| 4 1 1 1 | 7 28 1 4 | 7 193 | (-) 78347 | 0.011680 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | (+) 78348 | -0.007646 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | 0.008557 |
| 4 1 1 1 | 16 29 4 4 | 64 194 | (+) 78546 | -0.006990 |
| 4 1 1 1 | 16 29 4 4 | 64 194 | (-) 78546 | 0.009520 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.016303 |
| 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | 0.011481 |
| 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | -0.009740 |
| 4 1 1 1 | 13 30 2 4 | 29 195 | (-) 78653 | 0.007763 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.014229 |
| 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | 0.011458 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | -0.007958 |
| 4 1 1 1 | 12 34 5 4 | 76 199 | (-) 79268 | -0.007501 |
| 4 1 1 1 | 2 45 3 5 | 34 265 | (-) 88598 | -0.007761 |
| 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | -0.010222 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | -0.014228 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | 0.016050 |
| 4 1 1 1 | 3 46 1 5 | 3 266 | (+) 88709 | 0.011466 |
| 4 1 1 1 | 3 46 1 5 | 3 266 | (-) 88709 | -0.008290 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | -0.013303 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | 0.011536 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.024495 |
| 4 1 1 1 | 6 46 4 5 | 54 266 | (-) 88760 | 0.015892 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | -0.015095 |
| 4 1 1 1 | 9 46 4 5 | 57 266 | (-) 88763 | 0.011680 |
| 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | 0.008557 |
| 4 1 1 1 | 3 48 1 5 | 3 268 | (+) 88993 | -0.006990 |
| 4 1 1 1 | 3 48 1 5 | 3 268 | (-) 88993 | 0.009520 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | 0.016133 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | -0.021586 |
| 4 1 1 1 | 5 48 4 5 | 53 268 | (+) 89043 | 0.011986 |
| 4 1 1 1 | 5 48 4 5 | 53 268 | (-) 89043 | -0.009906 |
| 4 1 1 1 | 6 48 4 5 | 54 268 | (-) 89044 | -0.007260 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | -0.010505 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | (-) 89045 | 0.012882 |
| 4 1 1 1 | 10 48 4 5 | 58 268 | (+) 89048 | -0.008819 |
| 4 1 1 1 | 10 48 4 5 | 58 268 | (-) 89048 | 0.007108 |
| 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | -0.011251 |
| 4 1 1 1 | 15 53 1 5 | 15 273 | (-) 89715 | -0.007501 |
| 3 1 2 1 | 15 26 1 4 | 95 191 | (-) 78151 | -0.007761 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | 0.007342 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | -0.009773 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | -0.012363 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | 0.015175 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.029352 |
| 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | 0.018024 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | -0.018520 |
| 3 1 2 1 | 8 46 1 5 | 88 266 | (-) 88794 | 0.015549 |
| 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | 0.010509 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.014229 |
| 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | 0.011458 |
| 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | -0.007958 |
| 2 1 3 1 | 7 44 1 3 | 118 154 | (-) 72920 | -0.007524 |
| 2 1 3 1 | 8 44 1 3 | 119 154 | (-) 72921 | -0.007808 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.029352 |
| 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | 0.018024 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | -0.018520 |
| 2 1 3 1 | 7 27 1 4 | 118 192 | (-) 78316 | 0.015549 |
| 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | 0.010509 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | 0.016133 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | -0.021586 |
| 2 1 3 1 | 3 29 1 4 | 114 194 | (+) 78596 | 0.011986 |
| 2 1 3 1 | 3 29 1 4 | 114 194 | (-) 78596 | -0.009906 |
| 2 1 3 1 | 4 29 1 4 | 115 194 | (-) 78597 | 0.007260 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | -0.010505 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | (-) 78598 | 0.012882 |
| 2 1 3 1 | 8 29 1 4 | 119 194 | (+) 78601 | -0.008819 |
| 2 1 3 1 | 8 29 1 4 | 119 194 | (-) 78601 | 0.007108 |
| 2 1 3 1 | 29 45 1 5 | 140 265 | (+) 88704 | 0.017316 |
| 2 1 3 1 | 29 45 1 5 | 140 265 | (-) 88704 | -0.020067 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | 0.010348 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | -0.006774 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.017743 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.013129 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.016303 |
| 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | 0.011481 |
| 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | -0.009740 |
| 2 1 3 1 | 30 48 1 5 | 141 268 | (-) 89131 | 0.007763 |
| 2 1 3 1 | 12 55 1 5 | 123 275 | (+) 90107 | 0.008646 |
| 4 2 1 2 | 2 3 3 1 | 34 278 | (+) 90444 | 0.007646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.197176
Printed all double excitations greater than 0.006698
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.398589
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.399293 10.865325
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.399293
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.399288 10.865167
Converged root to diff. 0.000006 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.211973055183179
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.3082 %
Double Excitation Contribution (+/-): 1.2438 % / 73.4479 %
||T1||/||T2|| : 0.5821
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.306836 |
| 2 3 | 2 1 | 113 | | 0.170308 |
| 3 2 | 1 1 | 81 | | -0.306836 |
| 3 2 | 2 1 | 82 | | -0.170308 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.584798 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.386836 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.386836 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | 0.217584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.100615
Printed all double excitations greater than 0.172849
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -124.1656292963
Total MP2 energy: -124.5859116859
Total CC2 energy: -124.5909087322
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3264901 | 8.88425 | 71656.300 | 97.20 |
| ^1A1 | 2 | 0.3601701 | 9.80073 | 79048.189 | 97.32 |
| ^1A1 | 3 | 0.5085844 | 13.83929 | 111621.381 | 94.14 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2921865 | 7.95080 | 64127.519 | 99.42 |
| ^3A1 | 2 | 0.3291085 | 8.95550 | 72230.962 | 99.54 |
| ^3A1 | 3 | 0.4423711 | 12.03753 | 97089.234 | 98.32 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2417091 | 6.57724 | 53049.004 | 97.08 |
| ^1B1 | 2 | 0.3861502 | 10.50768 | 84750.167 | 96.86 |
| ^1B1 | 3 | 0.5652184 | 15.38037 | 124051.098 | 94.15 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1339899 | 3.64605 | 29407.384 | 99.69 |
| ^3B1 | 2 | 0.3724162 | 10.13396 | 81735.908 | 99.35 |
| ^3B1 | 3 | 0.5490708 | 14.94098 | 120507.115 | 97.99 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2417091 | 6.57724 | 53049.004 | 97.08 |
| ^1B2 | 2 | 0.3861502 | 10.50768 | 84750.167 | 96.86 |
| ^1B2 | 3 | 0.5652184 | 15.38037 | 124051.098 | 94.15 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1339899 | 3.64605 | 29407.384 | 99.69 |
| ^3B2 | 2 | 0.3724162 | 10.13396 | 81735.908 | 99.35 |
| ^3B2 | 3 | 0.5490708 | 14.94098 | 120507.115 | 97.99 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4695449 | 12.77697 | 103053.188 | 94.15 |
| ^1A2 | 2 | 0.4700277 | 12.79010 | 103159.155 | 93.57 |
| ^1A2 | 3 | 0.5097722 | 13.87161 | 111882.063 | 95.55 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4555892 | 12.39721 | 99990.267 | 98.21 |
| ^3A2 | 2 | 0.4688979 | 12.75936 | 102911.197 | 97.91 |
| ^3A2 | 3 | 0.5032575 | 13.69433 | 110452.252 | 99.39 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.2644186032
2 ^1A1 -124.2307386773
3 ^1A1 -124.0823242943
1 ^3A1 -124.2987222519
2 ^3A1 -124.2618002493
3 ^3A1 -124.1485376282
1 ^1B1 -124.3491996812
2 ^1B1 -124.2047585540
3 ^1B1 -124.0256903362
1 ^3B1 -124.4569188291
2 ^3B1 -124.2184925294
3 ^3B1 -124.0418379125
1 ^1B2 -124.3491996812
2 ^1B2 -124.2047585540
3 ^1B2 -124.0256903362
1 ^3B2 -124.4569188291
2 ^3B2 -124.2184925294
3 ^3B2 -124.0418379125
1 ^1A2 -124.1213638548
2 ^1A2 -124.1208810334
3 ^1A2 -124.0811365395
1 ^3A2 -124.1353195502
2 ^3A2 -124.1220108139
3 ^3A2 -124.0876512361
Total SCF energy: -124.1656292963
Total RSTAR energy: -124.5909087322
Total CCSD energy: -124.5972829553
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3289297 | 8.95063 | 72191.718 | 95.38 |
| ^1A1 | 2 | 0.3595082 | 9.78272 | 78902.935 | 94.12 |
| ^1A1 | 3 | 0.5015442 | 13.64771 | 110076.235 | 33.51 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2968766 | 8.07842 | 65156.877 | 99.06 |
| ^3A1 | 2 | 0.3337467 | 9.08171 | 73248.926 | 99.16 |
| ^3A1 | 3 | 0.4460866 | 12.13863 | 97904.687 | 98.25 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2420004 | 6.58517 | 53112.948 | 94.93 |
| ^1B1 | 2 | 0.3868454 | 10.52660 | 84902.754 | 93.65 |
| ^1B1 | 3 | 0.5675445 | 15.44367 | 124561.613 | 71.87 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1387210 | 3.77479 | 30445.735 | 99.50 |
| ^3B1 | 2 | 0.3751446 | 10.20820 | 82334.729 | 98.85 |
| ^3B1 | 3 | 0.5588774 | 15.20783 | 122659.413 | 98.14 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2420004 | 6.58517 | 53112.948 | 94.93 |
| ^1B2 | 2 | 0.3868454 | 10.52660 | 84902.754 | 93.65 |
| ^1B2 | 3 | 0.5675445 | 15.44367 | 124561.613 | 71.87 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1387210 | 3.77479 | 30445.735 | 99.50 |
| ^3B2 | 2 | 0.3751446 | 10.20820 | 82334.729 | 98.85 |
| ^3B2 | 3 | 0.5588774 | 15.20783 | 122659.413 | 98.14 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4319367 | 11.75360 | 94799.148 | 37.45 |
| ^1A2 | 2 | 0.4772586 | 12.98687 | 104746.155 | 93.91 |
| ^1A2 | 3 | 0.4852498 | 13.20432 | 106500.021 | 87.66 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4351765 | 11.84175 | 95510.190 | 54.80 |
| ^3A2 | 2 | 0.4613852 | 12.55493 | 101262.342 | 98.18 |
| ^3A2 | 3 | 0.4909557 | 13.35959 | 107752.330 | 89.40 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.2683532831
2 ^1A1 -124.2377747268
3 ^1A1 -124.0957387220
1 ^3A1 -124.3004063749
2 ^3A1 -124.2635362879
3 ^3A1 -124.1511963763
1 ^1B1 -124.3552825546
2 ^1B1 -124.2104375410
3 ^1B1 -124.0297384802
1 ^3B1 -124.4585619775
2 ^3B1 -124.2221383219
3 ^3B1 -124.0384055426
1 ^1B2 -124.3552825546
2 ^1B2 -124.2104375410
3 ^1B2 -124.0297384802
1 ^3B2 -124.4585619775
2 ^3B2 -124.2221383219
3 ^3B2 -124.0384055426
1 ^1A2 -124.1653462490
2 ^1A2 -124.1200243518
3 ^1A2 -124.1120331515
1 ^3A2 -124.1621065040
2 ^3A2 -124.1358977743
3 ^3A2 -124.1063272104
Total SCF energy: -124.1656292963
Total RSTAR energy: -124.5972829553
Total CC3 energy: -124.6112606163
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3223777 | 8.77234 | 70753.736 | 94.33 |
| ^1A1 | 2 | 0.3557927 | 9.68161 | 78087.479 | 92.81 |
| ^1A1 | 3 | 0.4685025 | 12.74860 | 102824.415 | 16.35 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2916143 | 7.93523 | 64001.938 | 98.81 |
| ^3A1 | 2 | 0.3312375 | 9.01343 | 72698.237 | 99.01 |
| ^3A1 | 3 | 0.4433275 | 12.06356 | 97299.143 | 97.32 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2398882 | 6.52769 | 52649.379 | 94.19 |
| ^1B1 | 2 | 0.3828814 | 10.41873 | 84032.744 | 92.36 |
| ^1B1 | 3 | 0.5478624 | 14.90809 | 120241.889 | 42.82 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1393143 | 3.79093 | 30575.944 | 99.40 |
| ^3B1 | 2 | 0.3711615 | 10.09982 | 81460.536 | 98.60 |
| ^3B1 | 3 | 0.5482784 | 14.91941 | 120333.201 | 74.60 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2398882 | 6.52769 | 52649.379 | 94.19 |
| ^1B2 | 2 | 0.3828814 | 10.41873 | 84032.744 | 92.36 |
| ^1B2 | 3 | 0.5478624 | 14.90809 | 120241.889 | 42.82 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1393143 | 3.79093 | 30575.944 | 99.40 |
| ^3B2 | 2 | 0.3711615 | 10.09982 | 81460.536 | 98.60 |
| ^3B2 | 3 | 0.5482784 | 14.91941 | 120333.201 | 74.60 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4042088 | 10.99908 | 88713.579 | 23.25 |
| ^1A2 | 2 | 0.4711414 | 12.82041 | 103403.587 | 90.66 |
| ^1A2 | 3 | 0.4774138 | 12.99109 | 104780.216 | 86.76 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3992876 | 10.86517 | 87633.489 | 25.31 |
| ^3A2 | 2 | 0.4570460 | 12.43685 | 100310.000 | 97.20 |
| ^3A2 | 3 | 0.4778271 | 13.00234 | 104870.927 | 94.33 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.2888828734
2 ^1A1 -124.2554678789
3 ^1A1 -124.1427581071
1 ^3A1 -124.3196463287
2 ^3A1 -124.2800230733
3 ^3A1 -124.1679330952
1 ^1B1 -124.3713723944
2 ^1B1 -124.2283792581
3 ^1B1 -124.0633982535
1 ^3B1 -124.4719463653
2 ^3B1 -124.2400991008
3 ^3B1 -124.0629822040
1 ^1B2 -124.3713723944
2 ^1B2 -124.2283792581
3 ^1B2 -124.0633982535
1 ^3B2 -124.4719463653
2 ^3B2 -124.2400991008
3 ^3B2 -124.0629822040
1 ^1A2 -124.2070518034
2 ^1A2 -124.1401192053
3 ^1A2 -124.1338468197
1 ^3A2 -124.2119730552
2 ^3A2 -124.1542146234
3 ^3A2 -124.1334335115
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 97576.067 24544.772
Date and time (Linux) : Wed Jan 22 16:31:33 2020
Host name : nazare014.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 27 hours 6 minutes 23 seconds
Total wall time used in DALTON: 6 hours 49 minutes 7 seconds
Date and time (Linux) : Wed Jan 22 16:31:33 2020
Host name : nazare014.cluster
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