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BSE-PES/Data/diatomics/BF/QZ-FC/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 12:42:49 2020
Host name : nazare034.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/BF/QZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=5.0 Atoms=1
B 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 2.300
*******************************************************************
*********** 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 4.70 seconds
Total CPU time used in HERMIT: 5.00 seconds
Total wall time used in HERMIT: 1.37 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 12:42:50 2020
Host name : nazare034.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 140 | 60 32 32 16
@ Number of basis functions 140 | 60 32 32 16
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 1.12 seconds
WALL time used in FORMSUP is 0.53 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 : 2.392 0.846
.-----------------------------------.
| --- 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 12:42:51 2020
Host name : nazare034.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 : 2.42 seconds
Total wall time used in SIRIUS : 0.87 seconds
Date and time (Linux) : Wed Jan 22 12:42:51 2020
Host name : nazare034.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.3874
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.6967
In total frozen-core per symmetry-class: 2 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 227
Number of t2 amplitudes : 59043
Total number of amplitudes in ccsd : 59270
Iter. 1: Coupled cluster MP2 energy : -124.5171234139150016
Iter. 1: Coupled cluster CC2 energy : -124.5169345953979416
Iter. 2: Coupled cluster CC2 energy : -124.5207578775540895
Iter. 3: Coupled cluster CC2 energy : -124.5219432189931439
Iter. 4: Coupled cluster CC2 energy : -124.5218578366033881
Iter. 5: Coupled cluster CC2 energy : -124.5218574302834753
Iter. 6: Coupled cluster CC2 energy : -124.5218674508528238
Iter. 7: Coupled cluster CC2 energy : -124.5218684426900921
Iter. 8: Coupled cluster CC2 energy : -124.5218682640242633
Iter. 9: Coupled cluster CC2 energy : -124.5218682785883715
Iter. 10: Coupled cluster CC2 energy : -124.5218683048705230
Iter. 11: Coupled cluster CC2 energy : -124.5218683086450397
CC2 energy converged to within 0.10D-07 is -124.521868308645
Final 2-norm of the CC vector function: 2.74744882D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1656292963
Total MP2 energy: -124.5171234139
Total CC2 energy: -124.5218683086
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59270
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.111
Start vector guessed from diagonal
... selected element no.112
Start vector guessed from diagonal
... selected element no.113
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3258412283 8.8665908548
2 0.3595262342 9.7832064915
3 0.5084950477 13.8368541123
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.196027080342319
@@ 1 2 -124.162342074477863
@@ 1 3 -124.013373260928830
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2142 %
Double Excitation Contribution : 2.7858 %
||T1||/||T2|| : 5.9073
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.922433 |
| 1 1 | 2 3 | 112 | | 0.298520 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.078331 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.037329 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | 0.045228 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.033505 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.033505 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.197195
Printed all double excitations greater than 0.033381
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3302 %
Double Excitation Contribution : 2.6698 %
||T1||/||T2|| : 6.0379
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | -0.321733 |
| 1 1 | 2 3 | 112 | | 0.922380 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.073608 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.063783 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | 0.037265 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | 0.034524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.197312
Printed all double excitations greater than 0.032679
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8369 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1959 %
Double Excitation Contribution : 5.8041 %
||T1||/||T2|| : 4.0285
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 113 | | 0.532653 |
| 2 2 | 1 1 | 166 | | 0.497605 |
| 2 2 | 2 1 | 167 | | 0.229396 |
| 3 3 | 1 1 | 197 | | 0.497605 |
| 3 3 | 2 1 | 198 | | 0.229396 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.052402 |
| 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | -0.053704 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.087676 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.052402 |
| 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | -0.053704 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9503
Printed all single excitations greater than 0.194109
Printed all double excitations greater than 0.048184
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118313
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.111
Start vector guessed from diagonal
... selected element no.112
Start vector guessed from diagonal
... selected element no.113
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2913839402 7.9289603494
2 0.3283654036 8.9352771597
3 0.4426581786 12.0453417722
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.230484368444280
@@ 1 2 -124.193502905006284
@@ 1 3 -124.079210130023128
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4274 %
Double Excitation Contribution (+/-): 0.1322 % / 0.4403 %
||T1||/||T2|| : 13.1776
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.940023 |
| 1 1 | 3 3 | 113 | | 0.258335 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.021144 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | -0.019116 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | 0.017064 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | 0.016376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.199427
Printed all double excitations greater than 0.015134
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5386 %
Double Excitation Contribution (+/-): 0.0771 % / 0.3843 %
||T1||/||T2|| : 14.6874
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 112 | | 0.967848 |
| 1 1 | 6 3 | 116 | | 0.208134 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.027893 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.015410 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.019194 |
| 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | 0.013613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.199538
Printed all double excitations greater than 0.013586
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3234 %
Double Excitation Contribution (+/-): 0.7987 % / 0.8779 %
||T1||/||T2|| : 7.6579
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | -0.597350 |
| 2 2 | 2 1 | 167 | | -0.324367 |
| 3 3 | 1 1 | 197 | | -0.597350 |
| 3 3 | 2 1 | 198 | | -0.324367 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | 0.042899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.198316
Printed all double excitations greater than 0.025897
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no. 64
Start vector guessed from diagonal
... selected element no. 65
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2425132630 6.5991215754
2 0.3863898277 10.5142020570
3 0.5647251285 15.3669524442
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.279355045650661
@@ 2 2 -124.135478480922615
@@ 2 3 -123.957143180159605
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0818 %
Double Excitation Contribution : 2.9182 %
||T1||/||T2|| : 5.7678
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.910077 |
| 2 1 | 2 3 | 64 | | 0.348743 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.053994 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.050417 |
| 2 1 1 1 | 22 32 3 2 | 84 87 | 14188 | 0.037733 |
| 4 3 1 1 | 15 18 2 2 | 31 49 | 42539 | -0.037733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.197060
Printed all double excitations greater than 0.034166
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8693 %
Double Excitation Contribution : 3.1307 %
||T1||/||T2|| : 5.5626
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | -0.359868 |
| 2 1 | 2 3 | 64 | | 0.893021 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.084277 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.071131 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.046421 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | -0.038050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.196844
Printed all double excitations greater than 0.035387
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1645 %
Double Excitation Contribution : 5.8355 %
||T1||/||T2|| : 4.0170
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 94 | | 0.881849 |
| 2 1 | 1 2 | 32 | | 0.262233 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 28 20 1 3 | 121 130 | 21277 | -0.089595 |
| 1 1 2 1 | 30 20 1 3 | 123 130 | 21279 | 0.058796 |
| 1 1 2 1 | 32 20 1 3 | 125 130 | 21281 | -0.051979 |
| 4 1 3 1 | 4 20 1 3 | 152 130 | 21308 | -0.073486 |
| 4 1 3 1 | 6 20 1 3 | 154 130 | 21310 | 0.048777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9319
Printed all single excitations greater than 0.194077
Printed all double excitations greater than 0.048314
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no. 64
Start vector guessed from diagonal
... selected element no. 65
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1342516770 3.6531739631
2 0.3720423374 10.1237869855
3 0.5495284423 14.9534295774
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.387616631665992
@@ 2 2 -124.149825971241725
@@ 2 3 -123.972339866355824
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6976 %
Double Excitation Contribution (+/-): 0.0649 % / 0.2375 %
||T1||/||T2|| : 18.1561
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.833129 |
| 2 1 | 2 3 | 64 | | 0.532932 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.015001 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.199697
Printed all double excitations greater than 0.010999
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3536 %
Double Excitation Contribution (+/-): 0.1043 % / 0.5421 %
||T1||/||T2|| : 12.3979
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | -0.540877 |
| 2 1 | 2 3 | 64 | | 0.814540 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.016545 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.030842 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.018716 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | 0.017570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.199353
Printed all double excitations greater than 0.016079
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0056 %
Double Excitation Contribution (+/-): 0.6315 % / 1.3628 %
||T1||/||T2|| : 7.0101
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | -0.815551 |
| 2 1 | 2 2 | 33 | | -0.450420 |
| 2 1 | 3 3 | 65 | | 0.211412 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.029623 |
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.033100 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | -0.031778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.197996
Printed all double excitations greater than 0.028244
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no. 64
Start vector guessed from diagonal
... selected element no. 65
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2425132630 6.5991215754
2 0.3863898277 10.5142020570
3 0.5647251285 15.3669524442
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.279355045650675
@@ 3 2 -124.135478480922529
@@ 3 3 -123.957143180159562
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0818 %
Double Excitation Contribution : 2.9182 %
||T1||/||T2|| : 5.7678
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.910077 |
| 3 1 | 2 3 | 64 | | 0.348743 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.053994 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.050417 |
| 3 1 1 1 | 22 32 3 2 | 84 87 | 14188 | -0.037733 |
| 4 2 1 1 | 15 18 2 2 | 31 49 | 42539 | -0.037733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.197060
Printed all double excitations greater than 0.034166
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8693 %
Double Excitation Contribution : 3.1307 %
||T1||/||T2|| : 5.5626
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | -0.359868 |
| 3 1 | 2 3 | 64 | | 0.893021 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.084277 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.071131 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.046421 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | -0.038050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.196844
Printed all double excitations greater than 0.035387
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1645 %
Double Excitation Contribution : 5.8355 %
||T1||/||T2|| : 4.0170
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 110 | | 0.881849 |
| 3 1 | 1 2 | 32 | | 0.262233 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 43 1 3 | 12 153 | 24940 | -0.089595 |
| 3 1 1 1 | 14 43 1 3 | 14 153 | 24942 | 0.058796 |
| 3 1 1 1 | 16 43 1 3 | 16 153 | 24944 | -0.051979 |
| 1 1 3 1 | 36 42 1 3 | 145 152 | 24909 | -0.073486 |
| 1 1 3 1 | 38 42 1 3 | 147 152 | 24911 | 0.048777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9319
Printed all single excitations greater than 0.194077
Printed all double excitations greater than 0.048314
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no. 64
Start vector guessed from diagonal
... selected element no. 65
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1342516770 3.6531739631
2 0.3720423374 10.1237869855
3 0.5495284423 14.9534295774
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.387616631665992
@@ 3 2 -124.149825971241654
@@ 3 3 -123.972339866355824
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6976 %
Double Excitation Contribution (+/-): 0.0649 % / 0.2375 %
||T1||/||T2|| : 18.1561
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.833129 |
| 3 1 | 2 3 | 64 | | 0.532932 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.015001 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.199697
Printed all double excitations greater than 0.010999
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3536 %
Double Excitation Contribution (+/-): 0.1043 % / 0.5421 %
||T1||/||T2|| : 12.3979
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | -0.540877 |
| 3 1 | 2 3 | 64 | | 0.814540 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.016545 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.030842 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.018716 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | 0.017570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.199353
Printed all double excitations greater than 0.016079
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0056 %
Double Excitation Contribution (+/-): 0.6315 % / 1.3628 %
||T1||/||T2|| : 7.0101
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | -0.815551 |
| 3 1 | 2 2 | 33 | | -0.450420 |
| 3 1 | 3 3 | 65 | | 0.211412 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.031778 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.033100 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.029623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.197996
Printed all double excitations greater than 0.028244
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 51976
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 49
Start vector guessed from diagonal
... selected element no. 80
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4698245714 12.7845769234
2 0.4702856972 12.7971247953
3 0.5090281811 13.8513614083
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.052043737253072
@@ 4 2 -124.051582611434313
@@ 4 3 -124.012840127591645
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1617 %
Double Excitation Contribution : 5.8383 %
||T1||/||T2|| : 4.0160
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | -0.600812 |
| 2 3 | 2 1 | 81 | | -0.312459 |
| 3 2 | 1 1 | 49 | | 0.600812 |
| 3 2 | 2 1 | 50 | | 0.312459 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.054583 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.054583 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.054583 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.054583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.194074
Printed all double excitations greater than 0.048325
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5790 %
Double Excitation Contribution : 6.4210 %
||T1||/||T2|| : 3.8176
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.599086 |
| 2 3 | 2 1 | 81 | | 0.311870 |
| 3 2 | 1 1 | 49 | | 0.599086 |
| 3 2 | 2 1 | 50 | | 0.311870 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.062496 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.056546 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.056546 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.062496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.193472
Printed all double excitations greater than 0.050679
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5606 %
Double Excitation Contribution : 4.4394 %
||T1||/||T2|| : 4.6396
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 33 | | 0.972899 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.117726 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.048291 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.048291 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | -0.075609 |
| 4 1 1 1 | 7 13 1 2 | 7 68 | 34273 | -0.058528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.195510
Printed all double excitations greater than 0.042140
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 103842
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 49
Start vector guessed from diagonal
... selected element no. 80
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4558029304 12.4030286626
2 0.4691798345 12.7670327406
3 0.5025541159 13.6751931336
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.066065378263531
@@ 4 2 -124.052688474128530
@@ 4 3 -124.019314192761414
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2148 %
Double Excitation Contribution (+/-): 0.4876 % / 1.2976 %
||T1||/||T2|| : 7.4173
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.594660 |
| 2 3 | 2 1 | 81 | | 0.314262 |
| 3 2 | 1 1 | 49 | | 0.594660 |
| 3 2 | 2 1 | 50 | | 0.314262 |
| 4 1 | 1 3 | 33 | | 0.211076 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 4 1 1 3 | 97 63 | (-) 10265 | -0.007517 |
| 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | -0.006305 |
| 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | 0.006305 |
| 3 1 1 2 | 1 20 3 1 | 63 113 | (-) 18431 | -0.007517 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.005732 |
| 4 1 1 1 | 11 45 1 2 | 11 100 | (+) 37797 | 0.006885 |
| 4 1 1 1 | 11 45 1 2 | 11 100 | (-) 37797 | -0.007911 |
| 4 1 1 1 | 16 45 1 2 | 16 100 | (-) 37802 | -0.005380 |
| 4 1 1 1 | 7 46 1 2 | 7 101 | (+) 37903 | 0.007911 |
| 4 1 1 1 | 7 46 1 2 | 7 101 | (-) 37903 | -0.006613 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | 0.005359 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | 0.011553 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | -0.007878 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | (+) 37907 | -0.008366 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | (-) 37907 | 0.008277 |
| 4 1 1 1 | 12 46 1 2 | 12 101 | (+) 37908 | 0.007263 |
| 4 1 1 1 | 12 46 1 2 | 12 101 | (-) 37908 | -0.005593 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | -0.009967 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | 0.008571 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | (+) 38130 | 0.007424 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | (-) 38130 | -0.008076 |
| 4 1 1 1 | 16 48 1 2 | 16 103 | (+) 38132 | 0.007384 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | (+) 38134 | -0.006031 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | (-) 38134 | 0.006073 |
| 4 1 1 1 | 5 48 2 2 | 21 103 | (+) 38137 | -0.006765 |
| 4 1 1 1 | 8 54 1 3 | 8 164 | (+) 44834 | 0.006885 |
| 4 1 1 1 | 8 54 1 3 | 8 164 | (-) 44834 | -0.007911 |
| 4 1 1 1 | 13 54 1 3 | 13 164 | (-) 44839 | -0.005380 |
| 4 1 1 1 | 4 55 1 3 | 4 165 | (+) 44940 | 0.007911 |
| 4 1 1 1 | 4 55 1 3 | 4 165 | (-) 44940 | -0.006613 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | 0.005359 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | 0.011553 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | -0.007878 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | (+) 44944 | -0.008366 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | (-) 44944 | 0.008277 |
| 4 1 1 1 | 9 55 1 3 | 9 165 | (+) 44945 | 0.007263 |
| 4 1 1 1 | 9 55 1 3 | 9 165 | (-) 44945 | -0.005593 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | -0.009967 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | 0.008571 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (+) 37850 | 0.008836 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | -0.010449 |
| 3 1 2 1 | 19 45 1 2 | 67 100 | (+) 37853 | 0.005719 |
| 3 1 2 1 | 19 45 1 2 | 67 100 | (-) 37853 | -0.006319 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (+) 37855 | -0.014653 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | 0.016046 |
| 3 1 2 1 | 29 45 1 2 | 77 100 | (+) 37863 | -0.006715 |
| 3 1 2 1 | 29 45 1 2 | 77 100 | (-) 37863 | 0.006996 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.025616 |
| 3 1 2 1 | 15 46 1 2 | 63 101 | (-) 37959 | 0.014987 |
| 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | -0.016268 |
| 3 1 2 1 | 18 46 1 2 | 66 101 | (-) 37962 | 0.014231 |
| 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | 0.008843 |
| 3 1 2 1 | 23 46 1 2 | 71 101 | (-) 37967 | -0.005846 |
| 3 1 2 1 | 28 47 1 2 | 76 102 | (+) 38082 | -0.007476 |
| 3 1 2 1 | 28 47 1 2 | 76 102 | (-) 38082 | 0.008978 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | 0.012323 |
| 3 1 2 1 | 22 48 1 2 | 70 103 | (-) 38186 | 0.009193 |
| 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | -0.007404 |
| 3 1 2 1 | 25 48 1 2 | 73 103 | (-) 38189 | 0.006347 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (+) 44887 | 0.008836 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | -0.010449 |
| 3 1 2 1 | 16 54 1 3 | 64 164 | (+) 44890 | 0.005719 |
| 3 1 2 1 | 16 54 1 3 | 64 164 | (-) 44890 | -0.006319 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (+) 44892 | -0.014653 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | 0.016046 |
| 3 1 2 1 | 26 54 1 3 | 74 164 | (+) 44900 | -0.006715 |
| 3 1 2 1 | 26 54 1 3 | 74 164 | (-) 44900 | 0.006996 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.022677 |
| 3 1 2 1 | 12 55 1 3 | 60 165 | (-) 44996 | 0.013878 |
| 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | -0.014312 |
| 3 1 2 1 | 15 55 1 3 | 63 165 | (-) 44999 | 0.011886 |
| 3 1 2 1 | 16 55 1 3 | 64 165 | (-) 45000 | 0.008022 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.022677 |
| 2 1 3 1 | 15 46 1 2 | 94 101 | (-) 37990 | 0.013878 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | 0.013141 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | -0.014312 |
| 2 1 3 1 | 18 46 1 2 | 97 101 | (+) 37993 | -0.010812 |
| 2 1 3 1 | 18 46 1 2 | 97 101 | (-) 37993 | 0.011886 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | (+) 37994 | -0.009273 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | (-) 37994 | 0.008022 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | 0.011327 |
| 2 1 3 1 | 22 48 1 2 | 101 103 | (-) 38217 | 0.009412 |
| 2 1 3 1 | 23 48 1 2 | 102 103 | (+) 38218 | 0.005768 |
| 2 1 3 1 | 23 48 1 2 | 102 103 | (-) 38218 | -0.006500 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.025616 |
| 2 1 3 1 | 12 55 1 3 | 91 165 | (-) 45027 | 0.014987 |
| 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | -0.016268 |
| 2 1 3 1 | 15 55 1 3 | 94 165 | (-) 45030 | 0.014231 |
| 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | 0.008843 |
| 2 1 3 1 | 20 55 1 3 | 99 165 | (-) 45035 | -0.005846 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | (+) 45167 | 0.007424 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | (-) 45167 | -0.008076 |
| 4 2 1 2 | 13 2 1 1 | 13 167 | (+) 45169 | 0.007384 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | (+) 45171 | -0.006031 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | (-) 45171 | 0.006073 |
| 4 2 1 2 | 2 2 2 1 | 18 167 | (+) 45174 | -0.006765 |
| 3 2 2 2 | 25 1 1 1 | 73 166 | (+) 45119 | -0.007476 |
| 3 2 2 2 | 25 1 1 1 | 73 166 | (-) 45119 | 0.008978 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | 0.011327 |
| 3 2 2 2 | 19 2 1 1 | 67 167 | (-) 45223 | 0.009412 |
| 3 2 2 2 | 20 2 1 1 | 68 167 | (-) 45224 | -0.006500 |
| 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | -0.013141 |
| 3 2 2 2 | 26 4 1 1 | 74 169 | (+) 45450 | -0.005768 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | 0.012323 |
| 2 2 3 2 | 19 2 1 1 | 98 167 | (-) 45254 | 0.009193 |
| 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | -0.007404 |
| 2 2 3 2 | 22 2 1 1 | 101 167 | (-) 45257 | 0.006347 |
| 2 2 3 2 | 8 8 1 1 | 87 173 | (+) 45903 | 0.010812 |
| 2 2 3 2 | 15 10 1 1 | 94 175 | (+) 46130 | 0.009273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.198207
Printed all double excitations greater than 0.005344
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9112 %
Double Excitation Contribution (+/-): 0.5335 % / 1.5553 %
||T1||/||T2|| : 6.8465
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.613217 |
| 2 3 | 2 1 | 81 | | 0.317423 |
| 3 2 | 1 1 | 49 | | -0.613217 |
| 3 2 | 2 1 | 50 | | -0.317423 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.030880 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.030880 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.197900
Printed all double excitations greater than 0.028905
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3865 %
Double Excitation Contribution (+/-): 0.1005 % / 0.5130 %
||T1||/||T2|| : 12.7276
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 33 | | 0.966015 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.027934 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.016899 |
| 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | 0.017618 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | -0.016873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.199386
Printed all double excitations greater than 0.015666
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 227
Number of t2 amplitudes : 59043
Total number of amplitudes in ccsd : 59270
Iter. 1: Coupled cluster RSTAR energy : -124.5218683086450397
Iter. 1: Coupled cluster CCSD energy : -124.5169297831340174
Iter. 2: Coupled cluster CCSD energy : -124.5251323847149933
Iter. 3: Coupled cluster CCSD energy : -124.5266292385428386
Iter. 4: Coupled cluster CCSD energy : -124.5261627358460998
Iter. 5: Coupled cluster CCSD energy : -124.5262156809374687
Iter. 6: Coupled cluster CCSD energy : -124.5261985321858162
Iter. 7: Coupled cluster CCSD energy : -124.5261972028662001
Iter. 8: Coupled cluster CCSD energy : -124.5261972556741625
Iter. 9: Coupled cluster CCSD energy : -124.5261974143783021
Iter. 10: Coupled cluster CCSD energy : -124.5261973061182346
Iter. 11: Coupled cluster CCSD energy : -124.5261973349025055
Iter. 12: Coupled cluster CCSD energy : -124.5261973321686924
CCSD energy converged to within 0.10D-07 is -124.526197332169
Final 2-norm of the CC vector function: 2.99963641D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1656292963
Total RSTAR energy: -124.5218683086
Total CCSD energy: -124.5261973322
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59270
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
3 5.25503539D-01 5.97741197D-04 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.32833451
2 0.35873891
3 0.52550354
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 5.977412D-04
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3283355275 8.9344641890
2 0.3587479757 9.7620290004
3 0.4987658685 13.5721096788
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.197861804651751
@@ 1 2 -124.167449356500953
@@ 1 3 -124.027431463661415
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3128 %
Double Excitation Contribution : 4.6872 %
||T1||/||T2|| : 4.5094
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.920906 |
| 1 1 | 2 3 | 112 | | 0.272993 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.091416 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.069949 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | 0.063817 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | 0.047011 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.044574 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.044574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.195257
Printed all double excitations greater than 0.043300
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9529 %
Double Excitation Contribution : 6.0471 %
||T1||/||T2|| : 3.9417
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | -0.288567 |
| 1 1 | 2 3 | 112 | | 0.912558 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.095536 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.074300 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | 0.053993 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | 0.055559 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.075655 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | -0.075655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.193859
Printed all double excitations greater than 0.049182
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.5721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.4077 %
Double Excitation Contribution : 68.5923 %
||T1||/||T2|| : 0.6767
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 112 | | 0.150361 |
| 1 1 | 3 3 | 113 | | -0.444297 |
| 2 2 | 1 1 | 166 | | 0.163804 |
| 3 3 | 1 1 | 197 | | 0.163804 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | 0.369476 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | 0.417683 |
| 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | 0.369476 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.417683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9464
Printed all single excitations greater than 0.112085
Printed all double excitations greater than 0.165641
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118313
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2963105561 8.0630203867
2 0.3332417748 9.0679699686
3 0.4462212958 12.1422991239
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.229886776100045
@@ 1 2 -124.192955557378056
@@ 1 3 -124.079976036324709
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0511 %
Double Excitation Contribution (+/-): 0.1521 % / 0.7968 %
||T1||/||T2|| : 10.2167
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.939009 |
| 1 1 | 3 3 | 113 | | 0.255395 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.025282 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | -0.025973 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | 0.022319 |
| 1 1 1 1 | 7 1 3 3 | 117 111 | (-) 6897 | 0.021775 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | 0.026298 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.019880 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.019880 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.199049
Printed all double excitations greater than 0.019483
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1512 %
Double Excitation Contribution (+/-): 0.0770 % / 0.7718 %
||T1||/||T2|| : 10.8083
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 112 | | 0.965365 |
| 1 1 | 6 3 | 116 | | 0.208775 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.037016 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.026576 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | 0.020925 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.021503 |
| 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | 0.020852 |
| 1 1 1 1 | 8 2 3 3 | 118 112 | (-) 7015 | 0.020926 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.199149
Printed all double excitations greater than 0.018426
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2268 %
Double Excitation Contribution (+/-): 0.6966 % / 1.0766 %
||T1||/||T2|| : 7.4428
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | -0.592004 |
| 2 2 | 2 1 | 167 | | -0.328965 |
| 3 3 | 1 1 | 197 | | -0.592004 |
| 3 3 | 2 1 | 198 | | -0.328965 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | 0.031499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.198219
Printed all double excitations greater than 0.026632
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2428090315 6.6071698463
2 0.3870882962 10.5332083518
3 0.5659339433 15.3998459687
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.283388300649293
@@ 2 2 -124.139109035941701
@@ 2 3 -123.960263388865698
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8233 %
Double Excitation Contribution : 5.1767 %
||T1||/||T2|| : 4.2799
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.897326 |
| 2 1 | 2 3 | 64 | | 0.350088 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.076855 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.080113 |
| 2 1 1 1 | 22 32 3 2 | 84 87 | 14188 | 0.050222 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | 0.049744 |
| 4 3 1 1 | 15 18 2 2 | 31 49 | 42539 | -0.050222 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.194755
Printed all double excitations greater than 0.045505
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5019 %
Double Excitation Contribution : 6.4981 %
||T1||/||T2|| : 3.7933
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | -0.352853 |
| 2 1 | 2 3 | 64 | | 0.874453 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.110836 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.127472 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.075092 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | 14414 | -0.052710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.193393
Printed all double excitations greater than 0.050983
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.1824 %
Double Excitation Contribution : 29.8176 %
||T1||/||T2|| : 1.5342
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 94 | | 0.440810 |
| 2 1 | 3 3 | 65 | | 0.673906 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.274341 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.232028 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.129176 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | 0.221115 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | 0.186606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9370
Printed all single excitations greater than 0.167550
Printed all double excitations greater than 0.109211
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1394227758 3.7938867197
2 0.3749464022 10.2028106096
3 0.5590246180 15.2118336626
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.386774556377233
@@ 2 2 -124.151250929924331
@@ 2 3 -123.967172714190880
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7939 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4913 %
Double Excitation Contribution (+/-): 0.0685 % / 0.4403 %
||T1||/||T2|| : 13.9847
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.832604 |
| 2 1 | 2 3 | 64 | | 0.531828 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.023843 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.016342 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.015699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.199491
Printed all double excitations greater than 0.014265
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8355 %
Double Excitation Contribution (+/-): 0.1146 % / 1.0499 %
||T1||/||T2|| : 9.2126
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | -0.538100 |
| 2 1 | 2 3 | 64 | | 0.813355 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.021775 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.021714 |
| 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | 0.023615 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.046685 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.025540 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | 0.030520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.198832
Printed all double excitations greater than 0.021583
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1337 %
Double Excitation Contribution (+/-): 0.4716 % / 1.3947 %
||T1||/||T2|| : 7.2513
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 94 | | -0.294866 |
| 2 1 | 1 2 | 32 | | -0.735407 |
| 2 1 | 2 2 | 33 | | -0.415303 |
| 2 1 | 3 3 | 65 | | 0.366904 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 44 2 1 | 41 44 | (-) 7093 | -0.007299 |
| 2 1 1 1 | 12 44 2 1 | 43 44 | (-) 7095 | 0.011112 |
| 2 1 1 1 | 15 44 2 1 | 46 44 | (-) 7098 | 0.006503 |
| 2 1 1 1 | 17 44 2 1 | 48 44 | (-) 7100 | -0.020413 |
| 2 1 1 1 | 20 44 2 1 | 51 44 | (-) 7103 | 0.006384 |
| 2 1 1 1 | 25 44 2 1 | 56 44 | (-) 7108 | -0.009262 |
| 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.018315 |
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.022010 |
| 2 1 1 1 | 19 45 1 1 | 19 45 | (+) 7235 | 0.011393 |
| 2 1 1 1 | 19 45 1 1 | 19 45 | (-) 7235 | -0.013554 |
| 2 1 1 1 | 20 45 1 1 | 20 45 | (+) 7236 | -0.012186 |
| 2 1 1 1 | 20 45 1 1 | 20 45 | (-) 7236 | 0.015192 |
| 2 1 1 1 | 22 45 1 1 | 22 45 | (+) 7238 | 0.009668 |
| 2 1 1 1 | 22 45 1 1 | 22 45 | (-) 7238 | -0.011021 |
| 2 1 1 1 | 23 45 1 1 | 23 45 | (+) 7239 | 0.007799 |
| 2 1 1 1 | 23 45 1 1 | 23 45 | (-) 7239 | -0.010209 |
| 2 1 1 1 | 29 45 1 1 | 29 45 | (-) 7245 | -0.006080 |
| 2 1 1 1 | 2 46 1 1 | 2 46 | (-) 7382 | -0.007915 |
| 2 1 1 1 | 19 46 2 1 | 50 46 | (-) 7430 | -0.013752 |
| 2 1 1 1 | 20 46 2 1 | 51 46 | (-) 7431 | -0.010604 |
| 2 1 1 1 | 21 46 2 1 | 52 46 | (-) 7432 | 0.008529 |
| 2 1 1 1 | 23 46 2 1 | 54 46 | (-) 7434 | -0.005724 |
| 2 1 1 1 | 24 46 2 1 | 55 46 | (-) 7435 | -0.007115 |
| 2 1 1 1 | 19 46 3 1 | 81 46 | (+) 7461 | 0.010341 |
| 2 1 1 1 | 19 46 3 1 | 81 46 | (-) 7461 | -0.012768 |
| 2 1 1 1 | 20 46 3 1 | 82 46 | (+) 7462 | 0.008007 |
| 2 1 1 1 | 20 46 3 1 | 82 46 | (-) 7462 | -0.009617 |
| 2 1 1 1 | 21 46 3 1 | 83 46 | (+) 7463 | -0.006318 |
| 2 1 1 1 | 21 46 3 1 | 83 46 | (-) 7463 | 0.008134 |
| 2 1 1 1 | 23 46 3 1 | 85 46 | (-) 7465 | -0.005467 |
| 2 1 1 1 | 24 46 3 1 | 86 46 | (-) 7466 | -0.006251 |
| 2 1 1 1 | 20 50 1 1 | 20 50 | (-) 8056 | 0.005874 |
| 2 1 1 1 | 26 32 1 2 | 26 87 | (+) 14130 | 0.015896 |
| 2 1 1 1 | 27 32 1 2 | 27 87 | (+) 14131 | 0.009883 |
| 2 1 1 1 | 27 32 1 2 | 27 87 | (-) 14131 | 0.007953 |
| 2 1 1 1 | 28 32 1 2 | 28 87 | (+) 14132 | 0.015300 |
| 2 1 1 1 | 28 32 1 2 | 28 87 | (-) 14132 | 0.010790 |
| 2 1 1 1 | 29 32 1 2 | 29 87 | (+) 14133 | -0.005747 |
| 2 1 1 1 | 29 32 1 2 | 29 87 | (-) 14133 | -0.014264 |
| 2 1 1 1 | 30 32 1 2 | 30 87 | (+) 14134 | -0.013712 |
| 2 1 1 1 | 31 32 1 2 | 31 87 | (+) 14135 | 0.011435 |
| 2 1 1 1 | 31 32 1 2 | 31 87 | (-) 14135 | 0.009491 |
| 2 1 1 1 | 2 32 2 2 | 33 87 | (+) 14137 | -0.011579 |
| 2 1 1 1 | 2 32 2 2 | 33 87 | (-) 14137 | -0.010313 |
| 2 1 1 1 | 3 32 2 2 | 34 87 | (-) 14138 | 0.007670 |
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.010188 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.011709 |
| 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | -0.009075 |
| 2 1 1 1 | 27 33 3 2 | 89 88 | (+) 14357 | 0.016334 |
| 2 1 1 1 | 28 33 3 2 | 90 88 | (-) 14358 | 0.008477 |
| 2 1 1 1 | 29 33 3 2 | 91 88 | (+) 14359 | 0.011556 |
| 2 1 1 1 | 29 33 3 2 | 91 88 | (-) 14359 | 0.006222 |
| 2 1 1 1 | 30 33 3 2 | 92 88 | (-) 14360 | -0.010728 |
| 2 1 1 1 | 31 33 3 2 | 93 88 | (+) 14361 | -0.011304 |
| 2 1 1 1 | 4 34 3 2 | 66 89 | (-) 14498 | -0.006881 |
| 2 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.014428 |
| 2 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | -0.009002 |
| 2 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | 0.010595 |
| 2 1 1 1 | 16 35 2 2 | 47 90 | (-) 14643 | -0.008785 |
| 2 1 1 1 | 17 35 2 2 | 48 90 | (-) 14644 | -0.005607 |
| 2 1 1 1 | 18 35 2 2 | 49 90 | (-) 14645 | -0.007442 |
| 2 1 1 1 | 19 35 2 2 | 50 90 | (-) 14646 | -0.008606 |
| 2 1 1 1 | 20 36 2 2 | 51 91 | (+) 14811 | 0.005728 |
| 2 1 1 1 | 18 20 1 3 | 18 130 | (-) 21174 | -0.006328 |
| 2 1 1 1 | 5 20 3 3 | 67 130 | (-) 21223 | 0.006919 |
| 2 1 1 1 | 9 20 3 3 | 71 130 | (-) 21227 | 0.007070 |
| 2 1 1 1 | 22 27 2 3 | 53 137 | (+) 22357 | 0.006267 |
| 1 1 2 1 | 3 44 1 1 | 96 44 | (-) 7148 | 0.012866 |
| 1 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | 0.010929 |
| 1 1 2 1 | 6 44 1 1 | 99 44 | (-) 7151 | 0.008572 |
| 1 1 2 1 | 7 44 1 1 | 100 44 | (-) 7152 | -0.012286 |
| 1 1 2 1 | 8 44 1 1 | 101 44 | (-) 7153 | 0.009186 |
| 1 1 2 1 | 10 44 1 1 | 103 44 | (-) 7155 | -0.013244 |
| 1 1 2 1 | 12 44 1 1 | 105 44 | (-) 7157 | -0.006681 |
| 1 1 2 1 | 18 45 1 1 | 111 45 | (-) 7327 | -0.011554 |
| 1 1 2 1 | 28 48 1 1 | 121 48 | (-) 7829 | 0.006488 |
| 1 1 2 1 | 29 48 1 1 | 122 48 | (-) 7830 | -0.006086 |
| 1 1 2 1 | 33 48 1 1 | 126 48 | (-) 7834 | -0.006490 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.005489 |
| 1 1 2 1 | 1 33 1 2 | 94 88 | (-) 14362 | 0.009305 |
| 1 1 2 1 | 3 33 1 2 | 96 88 | (+) 14364 | -0.008312 |
| 1 1 2 1 | 3 33 1 2 | 96 88 | (-) 14364 | -0.006708 |
| 1 1 2 1 | 4 33 1 2 | 97 88 | (-) 14365 | 0.007127 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | -0.010080 |
| 1 1 2 1 | 5 35 1 2 | 98 90 | (-) 14694 | -0.006510 |
| 1 1 2 1 | 6 35 1 2 | 99 90 | (-) 14695 | -0.006233 |
| 1 1 2 1 | 28 20 1 3 | 121 130 | (-) 21277 | -0.009823 |
| 1 1 2 1 | 30 20 1 3 | 123 130 | (-) 21279 | 0.007957 |
| 1 1 2 1 | 32 20 1 3 | 125 130 | (-) 21281 | -0.007532 |
| 1 1 2 1 | 36 21 1 3 | 129 131 | (+) 21449 | 0.006459 |
| 4 1 3 1 | 6 43 1 1 | 154 43 | (+) 7042 | -0.005940 |
| 4 1 3 1 | 6 43 1 1 | 154 43 | (-) 7042 | 0.008202 |
| 4 1 3 1 | 11 43 1 1 | 159 43 | (+) 7047 | -0.006070 |
| 4 1 3 1 | 12 43 1 1 | 160 43 | (-) 7048 | 0.006867 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | -0.022008 |
| 4 1 3 1 | 4 44 1 1 | 152 44 | (-) 7204 | -0.013847 |
| 4 1 3 1 | 5 44 1 1 | 153 44 | (+) 7205 | -0.009063 |
| 4 1 3 1 | 5 44 1 1 | 153 44 | (-) 7205 | 0.015390 |
| 4 1 3 1 | 7 44 1 1 | 155 44 | (+) 7207 | 0.008194 |
| 4 1 3 1 | 7 44 1 1 | 155 44 | (-) 7207 | -0.010864 |
| 4 1 3 1 | 8 44 1 1 | 156 44 | (+) 7208 | 0.008498 |
| 4 1 3 1 | 8 44 1 1 | 156 44 | (-) 7208 | -0.010813 |
| 4 1 3 1 | 14 44 1 1 | 162 44 | (-) 7214 | -0.006014 |
| 4 1 3 1 | 11 45 1 1 | 159 45 | (-) 7375 | 0.016272 |
| 4 1 3 1 | 12 45 1 1 | 160 45 | (-) 7376 | -0.006092 |
| 4 1 3 1 | 13 45 1 1 | 161 45 | (-) 7377 | 0.008272 |
| 4 1 3 1 | 14 45 1 1 | 162 45 | (-) 7378 | 0.006575 |
| 4 1 3 1 | 15 45 1 1 | 163 45 | (-) 7379 | -0.010206 |
| 4 1 3 1 | 4 20 1 3 | 152 130 | (+) 21308 | 0.006870 |
| 4 1 3 1 | 4 20 1 3 | 152 130 | (-) 21308 | -0.008753 |
| 4 1 3 1 | 6 20 1 3 | 154 130 | (-) 21310 | 0.006580 |
| 4 1 3 1 | 8 20 1 3 | 156 130 | (-) 21312 | -0.006193 |
| 4 3 1 1 | 15 25 3 1 | 47 25 | (-) 39915 | -0.014264 |
| 4 3 1 1 | 16 25 3 1 | 48 25 | (-) 39916 | -0.010728 |
| 4 3 1 1 | 1 18 1 2 | 1 49 | (-) 42509 | 0.006575 |
| 2 3 3 1 | 22 26 1 1 | 101 26 | (-) 40079 | -0.007670 |
| 2 3 3 1 | 23 26 1 1 | 102 26 | (-) 40080 | -0.007127 |
| 2 3 3 1 | 31 17 1 2 | 110 48 | (+) 42508 | -0.005747 |
| 2 3 3 1 | 31 17 1 2 | 110 48 | (-) 42508 | 0.008572 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.014090 |
| 4 1 1 3 | 8 10 3 1 | 40 119 | (-) 50248 | -0.010884 |
| 2 1 3 3 | 14 11 1 1 | 93 120 | (-) 50411 | -0.007928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.198125
Printed all double excitations greater than 0.005465
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2428090315 6.6071698463
2 0.3870882962 10.5332083518
3 0.5659339433 15.3998459687
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.283388300649293
@@ 3 2 -124.139109035941900
@@ 3 3 -123.960263388865684
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8233 %
Double Excitation Contribution : 5.1767 %
||T1||/||T2|| : 4.2799
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.897326 |
| 3 1 | 2 3 | 64 | | 0.350088 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.076855 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.080113 |
| 3 1 1 1 | 22 32 3 2 | 84 87 | 14188 | -0.050222 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | 0.049744 |
| 4 2 1 1 | 15 18 2 2 | 31 49 | 42539 | -0.050222 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.194755
Printed all double excitations greater than 0.045505
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5019 %
Double Excitation Contribution : 6.4981 %
||T1||/||T2|| : 3.7933
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | -0.352853 |
| 3 1 | 2 3 | 64 | | 0.874453 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.110836 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.127472 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.075092 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | 14414 | -0.052710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.193393
Printed all double excitations greater than 0.050983
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.1824 %
Double Excitation Contribution : 29.8176 %
||T1||/||T2|| : 1.5342
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 110 | | 0.440810 |
| 3 1 | 3 3 | 65 | | 0.673906 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.274341 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.232028 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.129176 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | 0.221115 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | 0.186606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9370
Printed all single excitations greater than 0.167550
Printed all double excitations greater than 0.109211
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1394227758 3.7938867197
2 0.3749464022 10.2028106096
3 0.5590246180 15.2118336626
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.386774556377233
@@ 3 2 -124.151250929924515
@@ 3 3 -123.967172714190880
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7939 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4913 %
Double Excitation Contribution (+/-): 0.0685 % / 0.4403 %
||T1||/||T2|| : 13.9847
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.832604 |
| 3 1 | 2 3 | 64 | | 0.531828 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.023843 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.016342 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.015699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.199491
Printed all double excitations greater than 0.014265
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8355 %
Double Excitation Contribution (+/-): 0.1146 % / 1.0499 %
||T1||/||T2|| : 9.2126
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | -0.538100 |
| 3 1 | 2 3 | 64 | | 0.813355 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.021775 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.021714 |
| 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.023615 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.046685 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.025540 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | 0.030520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.198832
Printed all double excitations greater than 0.021583
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1337 %
Double Excitation Contribution (+/-): 0.4716 % / 1.3947 %
||T1||/||T2|| : 7.2513
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 110 | | -0.294866 |
| 3 1 | 1 2 | 32 | | -0.735407 |
| 3 1 | 2 2 | 33 | | -0.415303 |
| 3 1 | 3 3 | 65 | | 0.366904 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 44 2 1 | 41 44 | (-) 7093 | -0.007299 |
| 3 1 1 1 | 12 44 2 1 | 43 44 | (-) 7095 | 0.011112 |
| 3 1 1 1 | 15 44 2 1 | 46 44 | (-) 7098 | 0.006503 |
| 3 1 1 1 | 17 44 2 1 | 48 44 | (-) 7100 | -0.020413 |
| 3 1 1 1 | 20 44 2 1 | 51 44 | (-) 7103 | 0.006384 |
| 3 1 1 1 | 25 44 2 1 | 56 44 | (-) 7108 | -0.009262 |
| 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.022008 |
| 3 1 1 1 | 19 45 1 1 | 19 45 | (-) 7235 | -0.013847 |
| 3 1 1 1 | 20 45 1 1 | 20 45 | (+) 7236 | -0.009063 |
| 3 1 1 1 | 20 45 1 1 | 20 45 | (-) 7236 | 0.015390 |
| 3 1 1 1 | 22 45 1 1 | 22 45 | (+) 7238 | 0.008194 |
| 3 1 1 1 | 22 45 1 1 | 22 45 | (-) 7238 | -0.010864 |
| 3 1 1 1 | 23 45 1 1 | 23 45 | (+) 7239 | 0.008498 |
| 3 1 1 1 | 23 45 1 1 | 23 45 | (-) 7239 | -0.010813 |
| 3 1 1 1 | 29 45 1 1 | 29 45 | (-) 7245 | -0.006014 |
| 3 1 1 1 | 2 46 1 1 | 2 46 | (-) 7382 | -0.007915 |
| 3 1 1 1 | 19 46 2 1 | 50 46 | (-) 7430 | -0.012768 |
| 3 1 1 1 | 20 46 2 1 | 51 46 | (-) 7431 | -0.009617 |
| 3 1 1 1 | 21 46 2 1 | 52 46 | (-) 7432 | 0.008134 |
| 3 1 1 1 | 23 46 2 1 | 54 46 | (-) 7434 | -0.005467 |
| 3 1 1 1 | 24 46 2 1 | 55 46 | (-) 7435 | -0.006251 |
| 3 1 1 1 | 19 46 3 1 | 81 46 | (-) 7461 | -0.013752 |
| 3 1 1 1 | 20 46 3 1 | 82 46 | (-) 7462 | -0.010604 |
| 3 1 1 1 | 21 46 3 1 | 83 46 | (-) 7463 | 0.008529 |
| 3 1 1 1 | 23 46 3 1 | 85 46 | (-) 7465 | -0.005724 |
| 3 1 1 1 | 24 46 3 1 | 86 46 | (-) 7466 | -0.007115 |
| 3 1 1 1 | 20 50 1 1 | 20 50 | (-) 8056 | 0.005874 |
| 3 1 1 1 | 26 32 1 2 | 26 87 | (+) 14130 | 0.015896 |
| 3 1 1 1 | 27 32 1 2 | 27 87 | (+) 14131 | 0.009883 |
| 3 1 1 1 | 27 32 1 2 | 27 87 | (-) 14131 | 0.007953 |
| 3 1 1 1 | 28 32 1 2 | 28 87 | (+) 14132 | 0.015300 |
| 3 1 1 1 | 28 32 1 2 | 28 87 | (-) 14132 | 0.010790 |
| 3 1 1 1 | 29 32 1 2 | 29 87 | (+) 14133 | 0.005747 |
| 3 1 1 1 | 29 32 1 2 | 29 87 | (-) 14133 | 0.014264 |
| 3 1 1 1 | 30 32 1 2 | 30 87 | (+) 14134 | -0.013712 |
| 3 1 1 1 | 31 32 1 2 | 31 87 | (+) 14135 | 0.011435 |
| 3 1 1 1 | 31 32 1 2 | 31 87 | (-) 14135 | 0.009491 |
| 3 1 1 1 | 2 32 2 2 | 33 87 | (+) 14137 | -0.011579 |
| 3 1 1 1 | 2 32 2 2 | 33 87 | (-) 14137 | -0.010313 |
| 3 1 1 1 | 3 32 2 2 | 34 87 | (-) 14138 | -0.007670 |
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.010188 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.005489 |
| 3 1 1 1 | 27 33 3 2 | 89 88 | (+) 14357 | 0.016334 |
| 3 1 1 1 | 28 33 3 2 | 90 88 | (-) 14358 | 0.008477 |
| 3 1 1 1 | 29 33 3 2 | 91 88 | (+) 14359 | 0.011556 |
| 3 1 1 1 | 29 33 3 2 | 91 88 | (-) 14359 | 0.006222 |
| 3 1 1 1 | 30 33 3 2 | 92 88 | (-) 14360 | 0.010728 |
| 3 1 1 1 | 31 33 3 2 | 93 88 | (+) 14361 | -0.011304 |
| 3 1 1 1 | 4 34 2 2 | 35 89 | (-) 14467 | -0.006881 |
| 3 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.014428 |
| 3 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | -0.009002 |
| 3 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | 0.010595 |
| 3 1 1 1 | 16 35 2 2 | 47 90 | (-) 14643 | -0.008785 |
| 3 1 1 1 | 17 35 2 2 | 48 90 | (-) 14644 | -0.005607 |
| 3 1 1 1 | 18 35 2 2 | 49 90 | (-) 14645 | -0.007442 |
| 3 1 1 1 | 19 35 2 2 | 50 90 | (-) 14646 | -0.008606 |
| 3 1 1 1 | 20 36 2 2 | 51 91 | (+) 14811 | 0.005728 |
| 3 1 1 1 | 11 42 2 3 | 42 152 | (-) 24806 | -0.006328 |
| 3 1 1 1 | 29 42 3 3 | 91 152 | (-) 24855 | 0.006919 |
| 3 1 1 1 | 12 43 1 3 | 12 153 | (-) 24940 | -0.009823 |
| 3 1 1 1 | 14 43 1 3 | 14 153 | (-) 24942 | 0.007957 |
| 3 1 1 1 | 16 43 1 3 | 16 153 | (-) 24944 | -0.007532 |
| 3 1 1 1 | 15 49 3 3 | 77 159 | (+) 25989 | 0.006267 |
| 4 1 2 1 | 3 44 1 1 | 96 44 | (-) 7148 | 0.012866 |
| 4 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | 0.010929 |
| 4 1 2 1 | 6 44 1 1 | 99 44 | (-) 7151 | -0.008572 |
| 4 1 2 1 | 7 44 1 1 | 100 44 | (-) 7152 | -0.012286 |
| 4 1 2 1 | 8 44 1 1 | 101 44 | (-) 7153 | 0.009186 |
| 4 1 2 1 | 10 44 1 1 | 103 44 | (-) 7155 | -0.013244 |
| 4 1 2 1 | 12 44 1 1 | 105 44 | (-) 7157 | -0.006681 |
| 4 1 2 1 | 1 33 1 2 | 94 88 | (-) 14362 | 0.009305 |
| 4 1 2 1 | 3 33 1 2 | 96 88 | (+) 14364 | -0.008312 |
| 4 1 2 1 | 3 33 1 2 | 96 88 | (-) 14364 | -0.006708 |
| 4 1 2 1 | 4 33 1 2 | 97 88 | (-) 14365 | -0.007127 |
| 4 1 2 1 | 2 42 1 3 | 95 152 | (-) 24859 | 0.007070 |
| 1 1 3 1 | 45 43 1 1 | 154 43 | (+) 7042 | -0.005940 |
| 1 1 3 1 | 45 43 1 1 | 154 43 | (-) 7042 | 0.008202 |
| 1 1 3 1 | 50 43 1 1 | 159 43 | (+) 7047 | -0.006070 |
| 1 1 3 1 | 51 43 1 1 | 160 43 | (-) 7048 | 0.006867 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.022010 |
| 1 1 3 1 | 43 44 1 1 | 152 44 | (-) 7204 | -0.013554 |
| 1 1 3 1 | 44 44 1 1 | 153 44 | (-) 7205 | 0.015192 |
| 1 1 3 1 | 46 44 1 1 | 155 44 | (-) 7207 | -0.011021 |
| 1 1 3 1 | 47 44 1 1 | 156 44 | (-) 7208 | -0.010209 |
| 1 1 3 1 | 53 44 1 1 | 162 44 | (-) 7214 | -0.006080 |
| 1 1 3 1 | 2 45 1 1 | 111 45 | (-) 7327 | -0.011554 |
| 1 1 3 1 | 50 45 1 1 | 159 45 | (-) 7375 | 0.016272 |
| 1 1 3 1 | 51 45 1 1 | 160 45 | (-) 7376 | -0.006092 |
| 1 1 3 1 | 52 45 1 1 | 161 45 | (-) 7377 | 0.008272 |
| 1 1 3 1 | 53 45 1 1 | 162 45 | (-) 7378 | -0.006575 |
| 1 1 3 1 | 54 45 1 1 | 163 45 | (-) 7379 | -0.010206 |
| 1 1 3 1 | 12 48 1 1 | 121 48 | (-) 7829 | 0.006488 |
| 1 1 3 1 | 13 48 1 1 | 122 48 | (-) 7830 | -0.006086 |
| 1 1 3 1 | 17 48 1 1 | 126 48 | (-) 7834 | -0.006490 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.011709 |
| 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | -0.009075 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | -0.010080 |
| 1 1 3 1 | 20 35 1 2 | 129 90 | (-) 14725 | -0.006510 |
| 1 1 3 1 | 21 35 1 2 | 130 90 | (-) 14726 | -0.006233 |
| 1 1 3 1 | 36 42 1 3 | 145 152 | (-) 24909 | -0.008753 |
| 1 1 3 1 | 38 42 1 3 | 147 152 | (-) 24911 | 0.006580 |
| 1 1 3 1 | 40 42 1 3 | 149 152 | (-) 24913 | -0.006193 |
| 1 1 3 1 | 44 43 1 3 | 153 153 | (+) 25081 | 0.006459 |
| 4 2 1 1 | 15 25 3 1 | 47 25 | (-) 39915 | -0.014264 |
| 4 2 1 1 | 16 25 3 1 | 48 25 | (-) 39916 | -0.010728 |
| 4 2 1 1 | 1 18 1 2 | 1 49 | (-) 42509 | 0.006575 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.014090 |
| 4 2 1 1 | 16 11 1 3 | 16 73 | (-) 45164 | -0.010884 |
| 4 2 1 1 | 6 12 3 3 | 38 74 | (+) 45296 | -0.010341 |
| 4 2 1 1 | 7 12 3 3 | 39 74 | (+) 45297 | -0.008007 |
| 4 2 1 1 | 8 12 3 3 | 40 74 | (+) 45298 | 0.006318 |
| 3 2 2 1 | 21 12 1 3 | 69 74 | (-) 45327 | -0.007928 |
| 2 2 3 1 | 22 26 1 1 | 101 26 | (-) 40079 | -0.007670 |
| 2 2 3 1 | 23 26 1 1 | 102 26 | (-) 40080 | -0.007127 |
| 2 2 3 1 | 31 17 1 2 | 110 48 | (+) 42508 | -0.005747 |
| 2 2 3 1 | 31 17 1 2 | 110 48 | (-) 42508 | 0.008572 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.018315 |
| 2 2 3 1 | 16 10 1 3 | 95 72 | (+) 45133 | -0.011393 |
| 2 2 3 1 | 17 10 1 3 | 96 72 | (+) 45134 | 0.012186 |
| 2 2 3 1 | 19 10 1 3 | 98 72 | (+) 45136 | -0.009668 |
| 2 2 3 1 | 20 10 1 3 | 99 72 | (+) 45137 | -0.007799 |
| 3 1 2 2 | 22 26 1 1 | 70 119 | (+) 50278 | -0.006870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.198125
Printed all double excitations greater than 0.005465
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 51976
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4292473814 11.6804154176
2 0.4773129782 12.9883468373
3 0.4849525298 13.1962296124
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.096949950723442
@@ 4 2 -124.048884354000421
@@ 4 3 -124.041244802353518
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.9496 %
Double Excitation Contribution : 64.0504 %
||T1||/||T2|| : 0.7492
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | -0.224368 |
| 2 3 | 2 1 | 81 | | -0.125991 |
| 3 2 | 1 1 | 49 | | -0.224368 |
| 3 2 | 2 1 | 50 | | -0.125991 |
| 4 1 | 1 3 | 33 | | 0.459632 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.555738 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.358249 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.358249 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.186976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.119916
Printed all double excitations greater than 0.160063
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8501 %
Double Excitation Contribution : 6.1499 %
||T1||/||T2|| : 3.9065
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | -0.594488 |
| 2 3 | 2 1 | 81 | | -0.317451 |
| 3 2 | 1 1 | 49 | | 0.594488 |
| 3 2 | 2 1 | 50 | | 0.317451 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.021323 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.021323 |
| 4 2 2 1 | 15 1 1 1 | 108 1 | 108 | -0.010580 |
| 4 2 2 1 | 4 1 1 3 | 97 63 | 10265 | -0.024706 |
| 4 2 2 1 | 9 1 1 3 | 102 63 | 10270 | 0.012903 |
| 4 2 2 1 | 4 2 1 3 | 97 64 | 10429 | -0.017970 |
| 4 2 2 1 | 9 2 1 3 | 102 64 | 10434 | 0.011563 |
| 1 2 3 1 | 43 1 1 1 | 152 1 | 152 | 0.010580 |
| 1 2 3 1 | 40 1 1 3 | 149 63 | 10317 | 0.024706 |
| 1 2 3 1 | 41 1 1 3 | 150 63 | 10318 | 0.012903 |
| 1 2 3 1 | 40 2 1 3 | 149 64 | 10481 | 0.017970 |
| 1 2 3 1 | 41 2 1 3 | 150 64 | 10482 | 0.011563 |
| 3 1 1 2 | 1 1 3 1 | 63 94 | 15315 | -0.024706 |
| 3 1 1 2 | 2 1 3 1 | 64 94 | 15316 | -0.017970 |
| 3 1 1 2 | 1 2 3 1 | 63 95 | 15479 | -0.012903 |
| 3 1 1 2 | 2 2 3 1 | 64 95 | 15480 | -0.011563 |
| 3 1 1 2 | 1 4 1 1 | 1 97 | 15745 | -0.010580 |
| 3 1 1 2 | 1 20 3 1 | 63 113 | 18431 | -0.024706 |
| 3 1 1 2 | 2 20 3 1 | 64 113 | 18432 | -0.017970 |
| 3 1 1 2 | 1 25 3 1 | 63 118 | 19251 | 0.012903 |
| 3 1 1 2 | 2 25 3 1 | 64 118 | 19252 | 0.011563 |
| 3 1 1 2 | 1 31 1 1 | 1 124 | 20173 | -0.010580 |
| 4 1 1 1 | 11 45 1 2 | 11 100 | 37797 | 0.014272 |
| 4 1 1 1 | 16 45 1 2 | 16 100 | 37802 | 0.010198 |
| 4 1 1 1 | 7 46 1 2 | 7 101 | 37903 | 0.026374 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | 0.010077 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.019519 |
| 4 1 1 1 | 10 46 1 2 | 10 101 | 37906 | -0.016858 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | 37907 | -0.025783 |
| 4 1 1 1 | 12 46 1 2 | 12 101 | 37908 | 0.013948 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | 37910 | -0.019818 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | 38130 | 0.029795 |
| 4 1 1 1 | 16 48 1 2 | 16 103 | 38132 | 0.014209 |
| 4 1 1 1 | 1 48 2 2 | 17 103 | 38133 | -0.011847 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | 38134 | -0.020251 |
| 4 1 1 1 | 5 48 2 2 | 21 103 | 38137 | -0.011260 |
| 4 1 1 1 | 12 52 2 2 | 28 107 | 38584 | 0.010873 |
| 4 1 1 1 | 1 52 3 2 | 33 107 | 38589 | -0.010243 |
| 4 1 1 1 | 8 54 1 3 | 8 164 | 44834 | -0.014272 |
| 4 1 1 1 | 13 54 1 3 | 13 164 | 44839 | -0.010198 |
| 4 1 1 1 | 4 55 1 3 | 4 165 | 44940 | -0.026374 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | -0.010077 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | -0.019519 |
| 4 1 1 1 | 7 55 1 3 | 7 165 | 44943 | -0.016858 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | 44944 | 0.025783 |
| 4 1 1 1 | 9 55 1 3 | 9 165 | 44945 | -0.013948 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | 44947 | 0.019818 |
| 3 1 2 1 | 12 13 1 2 | 60 68 | 34326 | -0.016858 |
| 3 1 2 1 | 13 13 1 2 | 61 68 | 34327 | -0.011847 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | 37850 | 0.015606 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | 37855 | -0.026259 |
| 3 1 2 1 | 29 45 1 2 | 77 100 | 37863 | -0.011936 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.043853 |
| 3 1 2 1 | 15 46 1 2 | 63 101 | 37959 | -0.027415 |
| 3 1 2 1 | 16 46 1 2 | 64 101 | 37960 | 0.031454 |
| 3 1 2 1 | 18 46 1 2 | 66 101 | 37962 | -0.026990 |
| 3 1 2 1 | 19 46 1 2 | 67 101 | 37963 | -0.019419 |
| 3 1 2 1 | 23 46 1 2 | 71 101 | 37967 | 0.011140 |
| 3 1 2 1 | 24 46 1 2 | 72 101 | 37968 | 0.011277 |
| 3 1 2 1 | 28 47 1 2 | 76 102 | 38082 | -0.015711 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | -0.023876 |
| 3 1 2 1 | 22 48 1 2 | 70 103 | 38186 | -0.017956 |
| 3 1 2 1 | 23 48 1 2 | 71 103 | 38187 | 0.016026 |
| 3 1 2 1 | 25 48 1 2 | 73 103 | 38189 | -0.013149 |
| 3 1 2 1 | 26 48 1 2 | 74 103 | 38190 | -0.011244 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | 44887 | -0.015606 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | 44892 | 0.026259 |
| 3 1 2 1 | 26 54 1 3 | 74 164 | 44900 | 0.011936 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.043853 |
| 3 1 2 1 | 12 55 1 3 | 60 165 | 44996 | 0.026986 |
| 3 1 2 1 | 13 55 1 3 | 61 165 | 44997 | -0.026532 |
| 3 1 2 1 | 15 55 1 3 | 63 165 | 44999 | 0.020839 |
| 3 1 2 1 | 16 55 1 3 | 64 165 | 45000 | 0.016509 |
| 2 1 3 1 | 12 13 1 2 | 91 68 | 34357 | 0.016858 |
| 2 1 3 1 | 13 13 1 2 | 92 68 | 34358 | 0.011847 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.043853 |
| 2 1 3 1 | 15 46 1 2 | 94 101 | 37990 | -0.026986 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | 37991 | 0.026532 |
| 2 1 3 1 | 18 46 1 2 | 97 101 | 37993 | -0.020839 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | 37994 | -0.016509 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | -0.024306 |
| 2 1 3 1 | 22 48 1 2 | 101 103 | 38217 | -0.017956 |
| 2 1 3 1 | 23 48 1 2 | 102 103 | 38218 | 0.013437 |
| 2 1 3 1 | 26 48 1 2 | 105 103 | 38221 | -0.009962 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.043853 |
| 2 1 3 1 | 12 55 1 3 | 91 165 | 45027 | 0.027415 |
| 2 1 3 1 | 13 55 1 3 | 92 165 | 45028 | -0.031454 |
| 2 1 3 1 | 15 55 1 3 | 94 165 | 45030 | 0.026990 |
| 2 1 3 1 | 16 55 1 3 | 95 165 | 45031 | 0.019419 |
| 2 1 3 1 | 20 55 1 3 | 99 165 | 45035 | -0.011140 |
| 2 1 3 1 | 21 55 1 3 | 100 165 | 45036 | -0.011277 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | 45167 | -0.029795 |
| 4 2 1 2 | 13 2 1 1 | 13 167 | 45169 | -0.014209 |
| 4 2 1 2 | 14 2 1 1 | 14 167 | 45170 | -0.011847 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | 45171 | 0.020251 |
| 4 2 1 2 | 2 2 2 1 | 18 167 | 45174 | 0.011260 |
| 4 2 1 2 | 9 6 2 1 | 25 171 | 45621 | -0.010873 |
| 4 2 1 2 | 14 6 2 1 | 30 171 | 45626 | 0.010243 |
| 3 2 2 2 | 25 1 1 1 | 73 166 | 45119 | 0.015711 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | 0.024306 |
| 3 2 2 2 | 19 2 1 1 | 67 167 | 45223 | 0.017956 |
| 3 2 2 2 | 20 2 1 1 | 68 167 | 45224 | -0.013437 |
| 3 2 2 2 | 23 2 1 1 | 71 167 | 45227 | 0.009962 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | 0.023876 |
| 2 2 3 2 | 19 2 1 1 | 98 167 | 45254 | 0.017956 |
| 2 2 3 2 | 20 2 1 1 | 99 167 | 45255 | -0.016026 |
| 2 2 3 2 | 22 2 1 1 | 101 167 | 45257 | 0.013149 |
| 2 2 3 2 | 23 2 1 1 | 102 167 | 45258 | 0.011244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.193753
Printed all double excitations greater than 0.009920
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.1962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.0518 %
Double Excitation Contribution : 11.9482 %
||T1||/||T2|| : 2.7147
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.527141 |
| 2 3 | 2 1 | 81 | | 0.277112 |
| 3 2 | 1 1 | 49 | | 0.527141 |
| 3 2 | 2 1 | 50 | | 0.277112 |
| 4 1 | 1 3 | 33 | | 0.383921 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.182691 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.112290 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.112290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.187672
Printed all double excitations greater than 0.069132
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 103842
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4322266660 11.7614858734
2 0.4614419285 12.5564736057
3 0.4902007869 13.3390419517
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.093970666201145
@@ 4 2 -124.064755403716447
@@ 4 3 -124.035996545292775
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 51.6092 %
Double Excitation Contribution (+/-): 0.7217 % / 47.6691 %
||T1||/||T2|| : 1.0327
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.440147 |
| 2 3 | 2 1 | 81 | | 0.239475 |
| 3 2 | 1 1 | 49 | | -0.440147 |
| 3 2 | 2 1 | 50 | | -0.239475 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.470129 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.311825 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.311825 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | 0.171979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.143679
Printed all double excitations greater than 0.139127
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5565 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1592 %
Double Excitation Contribution (+/-): 0.4488 % / 1.3920 %
||T1||/||T2|| : 7.3023
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.588126 |
| 2 3 | 2 1 | 81 | | 0.319661 |
| 3 2 | 1 1 | 49 | | 0.588126 |
| 3 2 | 2 1 | 50 | | 0.319661 |
| 4 1 | 1 3 | 33 | | 0.213474 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 3 1 1 3 | 96 63 | (-) 10264 | -0.006434 |
| 4 2 2 1 | 4 1 1 3 | 97 63 | (-) 10265 | -0.011656 |
| 4 2 2 1 | 9 1 1 3 | 102 63 | (-) 10270 | 0.006065 |
| 4 2 2 1 | 2 2 1 3 | 95 64 | (-) 10427 | -0.005551 |
| 4 2 2 1 | 4 2 1 3 | 97 64 | (-) 10429 | -0.008345 |
| 4 2 2 1 | 6 2 1 3 | 99 64 | (-) 10431 | -0.005588 |
| 4 2 2 1 | 9 2 1 3 | 102 64 | (-) 10434 | 0.005460 |
| 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | -0.009903 |
| 1 2 3 1 | 41 1 1 3 | 150 63 | (-) 10318 | -0.005703 |
| 1 2 3 1 | 40 2 1 3 | 149 64 | (-) 10481 | -0.007125 |
| 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | 0.009903 |
| 3 1 1 2 | 2 1 3 1 | 64 94 | (-) 15316 | 0.007125 |
| 3 1 1 2 | 1 2 3 1 | 63 95 | (-) 15479 | 0.005703 |
| 3 1 1 2 | 2 18 3 1 | 64 111 | (-) 18104 | 0.005551 |
| 3 1 1 2 | 1 19 3 1 | 63 112 | (-) 18267 | 0.006434 |
| 3 1 1 2 | 1 20 3 1 | 63 113 | (-) 18431 | -0.011656 |
| 3 1 1 2 | 2 20 3 1 | 64 113 | (-) 18432 | -0.008345 |
| 3 1 1 2 | 2 22 3 1 | 64 115 | (-) 18760 | 0.005588 |
| 3 1 1 2 | 1 25 3 1 | 63 118 | (-) 19251 | 0.006065 |
| 3 1 1 2 | 2 25 3 1 | 64 118 | (-) 19252 | 0.005460 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.007798 |
| 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | 0.006190 |
| 4 1 1 1 | 11 45 1 2 | 11 100 | (-) 37797 | -0.007110 |
| 4 1 1 1 | 7 46 1 2 | 7 101 | (+) 37903 | 0.012727 |
| 4 1 1 1 | 7 46 1 2 | 7 101 | (-) 37903 | -0.013642 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | 0.007743 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | 0.014200 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | -0.009946 |
| 4 1 1 1 | 10 46 1 2 | 10 101 | (-) 37906 | 0.007936 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | (+) 37907 | -0.011756 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | (-) 37907 | 0.012933 |
| 4 1 1 1 | 12 46 1 2 | 12 101 | (+) 37908 | 0.009419 |
| 4 1 1 1 | 12 46 1 2 | 12 101 | (-) 37908 | -0.006680 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | -0.011505 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | 0.009893 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | (+) 38130 | 0.011885 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | (-) 38130 | -0.015229 |
| 4 1 1 1 | 16 48 1 2 | 16 103 | (+) 38132 | 0.009547 |
| 4 1 1 1 | 16 48 1 2 | 16 103 | (-) 38132 | -0.007441 |
| 4 1 1 1 | 1 48 2 2 | 17 103 | (-) 38133 | 0.005617 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | (+) 38134 | -0.008559 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | (-) 38134 | 0.010276 |
| 4 1 1 1 | 5 48 2 2 | 21 103 | (+) 38137 | -0.007464 |
| 4 1 1 1 | 5 48 2 2 | 21 103 | (-) 38137 | 0.005863 |
| 4 1 1 1 | 12 52 2 2 | 28 107 | (-) 38584 | -0.005516 |
| 4 1 1 1 | 8 54 1 3 | 8 164 | (-) 44834 | -0.007110 |
| 4 1 1 1 | 4 55 1 3 | 4 165 | (+) 44940 | 0.012727 |
| 4 1 1 1 | 4 55 1 3 | 4 165 | (-) 44940 | -0.013642 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | 0.007743 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | 0.014200 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | -0.009946 |
| 4 1 1 1 | 7 55 1 3 | 7 165 | (-) 44943 | -0.007936 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | (+) 44944 | -0.011756 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | (-) 44944 | 0.012933 |
| 4 1 1 1 | 9 55 1 3 | 9 165 | (+) 44945 | 0.009419 |
| 4 1 1 1 | 9 55 1 3 | 9 165 | (-) 44945 | -0.006680 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | -0.011505 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | 0.009893 |
| 3 1 2 1 | 12 13 1 2 | 60 68 | (-) 34326 | -0.005952 |
| 3 1 2 1 | 13 13 1 2 | 61 68 | (-) 34327 | -0.006210 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (+) 37850 | 0.005540 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | -0.007809 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (+) 37855 | -0.010507 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | 0.013200 |
| 3 1 2 1 | 29 45 1 2 | 77 100 | (-) 37863 | 0.005968 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.020891 |
| 3 1 2 1 | 15 46 1 2 | 63 101 | (-) 37959 | 0.012753 |
| 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | -0.015410 |
| 3 1 2 1 | 18 46 1 2 | 66 101 | (-) 37962 | 0.013522 |
| 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | 0.009679 |
| 3 1 2 1 | 23 46 1 2 | 71 101 | (-) 37967 | -0.005603 |
| 3 1 2 1 | 24 46 1 2 | 72 101 | (-) 37968 | -0.005739 |
| 3 1 2 1 | 28 47 1 2 | 76 102 | (+) 38082 | -0.005758 |
| 3 1 2 1 | 28 47 1 2 | 76 102 | (-) 38082 | 0.008096 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | 0.011174 |
| 3 1 2 1 | 22 48 1 2 | 70 103 | (-) 38186 | 0.007946 |
| 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | -0.007859 |
| 3 1 2 1 | 25 48 1 2 | 73 103 | (-) 38189 | 0.006535 |
| 3 1 2 1 | 26 48 1 2 | 74 103 | (-) 38190 | 0.005549 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (+) 44887 | 0.005540 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | -0.007809 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (+) 44892 | -0.010507 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | 0.013200 |
| 3 1 2 1 | 26 54 1 3 | 74 164 | (-) 44900 | 0.005968 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.016566 |
| 3 1 2 1 | 12 55 1 3 | 60 165 | (-) 44996 | 0.010765 |
| 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | -0.012210 |
| 3 1 2 1 | 15 55 1 3 | 63 165 | (-) 44999 | 0.009947 |
| 3 1 2 1 | 16 55 1 3 | 64 165 | (-) 45000 | 0.007773 |
| 2 1 3 1 | 12 13 1 2 | 91 68 | (-) 34357 | -0.005952 |
| 2 1 3 1 | 13 13 1 2 | 92 68 | (-) 34358 | -0.006210 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.016566 |
| 2 1 3 1 | 15 46 1 2 | 94 101 | (-) 37990 | 0.010765 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | 0.008480 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | -0.012210 |
| 2 1 3 1 | 18 46 1 2 | 97 101 | (+) 37993 | -0.007322 |
| 2 1 3 1 | 18 46 1 2 | 97 101 | (-) 37993 | 0.009947 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | (+) 37994 | -0.006559 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | (-) 37994 | 0.007773 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | 0.009369 |
| 2 1 3 1 | 22 48 1 2 | 101 103 | (-) 38217 | 0.007792 |
| 2 1 3 1 | 23 48 1 2 | 102 103 | (-) 38218 | -0.006306 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.020891 |
| 2 1 3 1 | 12 55 1 3 | 91 165 | (-) 45027 | 0.012753 |
| 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | -0.015410 |
| 2 1 3 1 | 15 55 1 3 | 94 165 | (-) 45030 | 0.013522 |
| 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | 0.009679 |
| 2 1 3 1 | 20 55 1 3 | 99 165 | (-) 45035 | -0.005603 |
| 2 1 3 1 | 21 55 1 3 | 100 165 | (-) 45036 | -0.005739 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | (+) 45167 | 0.011885 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | (-) 45167 | -0.015229 |
| 4 2 1 2 | 13 2 1 1 | 13 167 | (+) 45169 | 0.009547 |
| 4 2 1 2 | 13 2 1 1 | 13 167 | (-) 45169 | -0.007441 |
| 4 2 1 2 | 14 2 1 1 | 14 167 | (-) 45170 | -0.005617 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | (+) 45171 | -0.008559 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | (-) 45171 | 0.010276 |
| 4 2 1 2 | 2 2 2 1 | 18 167 | (+) 45174 | -0.007464 |
| 4 2 1 2 | 2 2 2 1 | 18 167 | (-) 45174 | 0.005863 |
| 4 2 1 2 | 9 6 2 1 | 25 171 | (-) 45621 | -0.005516 |
| 3 2 2 2 | 25 1 1 1 | 73 166 | (+) 45119 | -0.005758 |
| 3 2 2 2 | 25 1 1 1 | 73 166 | (-) 45119 | 0.008096 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | 0.009369 |
| 3 2 2 2 | 19 2 1 1 | 67 167 | (-) 45223 | 0.007792 |
| 3 2 2 2 | 20 2 1 1 | 68 167 | (-) 45224 | -0.006306 |
| 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | -0.008480 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | 0.011174 |
| 2 2 3 2 | 19 2 1 1 | 98 167 | (-) 45254 | 0.007946 |
| 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | -0.007859 |
| 2 2 3 2 | 22 2 1 1 | 101 167 | (-) 45257 | 0.006535 |
| 2 2 3 2 | 23 2 1 1 | 102 167 | (-) 45258 | 0.005549 |
| 2 2 3 2 | 8 8 1 1 | 87 173 | (+) 45903 | 0.007322 |
| 2 2 3 2 | 15 10 1 1 | 94 175 | (+) 46130 | 0.006559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.198151
Printed all double excitations greater than 0.005427
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2816 %
Double Excitation Contribution (+/-): 0.4596 % / 9.2588 %
||T1||/||T2|| : 3.0479
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.582724 |
| 2 3 | 2 1 | 81 | | 0.309521 |
| 3 2 | 1 1 | 49 | | -0.582724 |
| 3 2 | 2 1 | 50 | | -0.309521 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.192910 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.125300 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.125300 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | -0.066277 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.190033
Printed all double excitations greater than 0.062349
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 227
Number of t2 amplitudes : 59043
Total number of amplitudes in ccsd : 59270
Iter. 1: Coupled cluster RSTAR energy : -124.5261973321686924
Iter. 1: Coupled cluster CC3 energy : -124.5392281648580735
Iter. 2: Coupled cluster CC3 energy : -124.5388397129360385
Iter. 3: Coupled cluster CC3 energy : -124.5393489578346760
Iter. 4: Coupled cluster CC3 energy : -124.5395079970886627
Iter. 5: Coupled cluster CC3 energy : -124.5394878152189477
Iter. 6: Coupled cluster CC3 energy : -124.5394869779110394
Iter. 7: Coupled cluster CC3 energy : -124.5394880513337199
Iter. 8: Coupled cluster CC3 energy : -124.5394877010077295
Iter. 9: Coupled cluster CC3 energy : -124.5394876863257423
Iter. 10: Coupled cluster CC3 energy : -124.5394876800696409
CC3 energy converged to within 0.10D-07 is -124.539487680070
Final 2-norm of the CC vector function: 5.79927000D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1656292963
Total RSTAR energy: -124.5261973322
Total CC3 energy: -124.5394876801
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59270
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.498766
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3213771328 8.7451166378
2 0.3551316158 9.6636228424
3 0.4692976670 12.7702391260
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.218110547237146
@@ 1 2 -124.184356064277097
@@ 1 3 -124.070190013054926
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2171 %
Double Excitation Contribution : 5.7829 %
||T1||/||T2|| : 4.0364
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.914163 |
| 1 1 | 2 3 | 112 | | 0.279320 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.099816 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.070874 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | 0.069915 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.057573 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.057573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.194131
Printed all double excitations greater than 0.048095
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7227 %
Double Excitation Contribution : 7.2773 %
||T1||/||T2|| : 3.5695
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | -0.276615 |
| 1 1 | 2 3 | 112 | | 0.909644 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.099884 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.076425 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | 0.055667 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | 0.056768 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.091063 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | -0.091063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.192585
Printed all double excitations greater than 0.053953
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.7150 %
Double Excitation Contribution : 83.2850 %
||T1||/||T2|| : 0.4480
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 112 | | 0.167941 |
| 1 1 | 3 3 | 113 | | -0.280481 |
| 1 1 | 6 3 | 116 | | -0.088221 |
| 2 2 | 1 1 | 166 | | 0.123241 |
| 3 3 | 1 1 | 197 | | 0.123241 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | 0.412191 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | 0.456061 |
| 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | 0.412191 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.456061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9491
Printed all single excitations greater than 0.081768
Printed all double excitations greater than 0.182521
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= 0.469298
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.321519 8.748969
2 0.355205 9.665629
3 0.469618 12.778953
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= 0.469618
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.321518 8.748937
2 0.355205 9.665612
3 0.469615 12.778874
Converged root to diff. 0.000003 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.069872703539744
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2323 %
Double Excitation Contribution : 5.7677 %
||T1||/||T2|| : 4.0420
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.914254 |
| 1 1 | 2 3 | 112 | | 0.279264 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.099682 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.070869 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | 0.069839 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.057407 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.057407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.194147
Printed all double excitations greater than 0.048032
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7372 %
Double Excitation Contribution : 7.2628 %
||T1||/||T2|| : 3.5733
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | -0.276786 |
| 1 1 | 2 3 | 112 | | 0.909666 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.099812 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.076381 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | 0.055645 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | 0.056748 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.090916 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | -0.090916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.192600
Printed all double excitations greater than 0.053899
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.8153 %
Double Excitation Contribution : 83.1847 %
||T1||/||T2|| : 0.4496
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 112 | | 0.167874 |
| 1 1 | 3 3 | 113 | | -0.281450 |
| 1 1 | 6 3 | 116 | | -0.088479 |
| 2 2 | 1 1 | 166 | | 0.123927 |
| 3 3 | 1 1 | 197 | | 0.123927 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | 0.411825 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | 0.455913 |
| 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | 0.411825 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.455913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9491
Printed all single excitations greater than 0.082013
Printed all double excitations greater than 0.182411
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= 0.355205
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.322024 8.762723
2 0.355471 9.672871
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= 0.355471
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.322023 8.762699
2 0.355471 9.672858
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 -124.184016688142563
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2878 %
Double Excitation Contribution : 5.7122 %
||T1||/||T2|| : 4.0628
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.914570 |
| 1 1 | 2 3 | 112 | | 0.279040 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.099288 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.070872 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | 0.069607 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.056739 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.056739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.194204
Printed all double excitations greater than 0.047801
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7892 %
Double Excitation Contribution : 7.2108 %
||T1||/||T2|| : 3.5872
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | -0.277386 |
| 1 1 | 2 3 | 112 | | 0.909752 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.099599 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.076259 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | 0.055592 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | 0.056695 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.090379 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | -0.090379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.192654
Printed all double excitations greater than 0.053706
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.322023
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.322164 8.766516
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.322164
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.322163 8.766504
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 -124.217324578115509
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3026 %
Double Excitation Contribution : 5.6974 %
||T1||/||T2|| : 4.0684
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.914647 |
| 1 1 | 2 3 | 112 | | 0.279021 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.099147 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.070867 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | 0.069527 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.056580 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.056580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.194219
Printed all double excitations greater than 0.047738
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118313
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.446221
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2906950090 7.9102135791
2 0.3306947873 8.9986629129
3 0.4437151678 12.0741039120
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.248792671023196
@@ 1 2 -124.208792892791578
@@ 1 3 -124.095772512227057
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9102 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7908 %
Double Excitation Contribution (+/-): 0.2096 % / 0.9997 %
||T1||/||T2|| : 9.0386
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.938821 |
| 1 1 | 3 3 | 113 | | 0.247892 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.027456 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | -0.027533 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | 0.023024 |
| 1 1 1 1 | 7 1 3 3 | 117 111 | (-) 6897 | 0.022229 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | 0.026960 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.025575 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.025575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.198787
Printed all double excitations greater than 0.021993
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9956 %
Double Excitation Contribution (+/-): 0.1024 % / 0.9019 %
||T1||/||T2|| : 9.9280
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 112 | | 0.963721 |
| 1 1 | 6 3 | 116 | | 0.206432 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.038984 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.026759 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | 0.022159 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.021768 |
| 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | 0.021163 |
| 1 1 1 1 | 8 2 3 3 | 118 112 | (-) 7015 | 0.021045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.198993
Printed all double excitations greater than 0.020044
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3161 %
Double Excitation Contribution (+/-): 1.1751 % / 1.5089 %
||T1||/||T2|| : 6.0215
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | -0.587232 |
| 2 2 | 2 1 | 167 | | -0.329661 |
| 3 3 | 1 1 | 197 | | -0.587232 |
| 3 3 | 2 1 | 198 | | -0.329661 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | 0.047115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.197298
Printed all double excitations greater than 0.032765
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= 0.443715
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.290702 7.910390
2 0.330698 8.998750
3 0.443718 12.074172
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.095770027077890
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7908 %
Double Excitation Contribution (+/-): 0.2096 % / 0.9997 %
||T1||/||T2|| : 9.0387
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.938822 |
| 1 1 | 3 3 | 113 | | 0.247891 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.027456 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | -0.027533 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | 0.023024 |
| 1 1 1 1 | 7 1 3 3 | 117 111 | (-) 6897 | 0.022229 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | 0.026960 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.025575 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.025575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.198787
Printed all double excitations greater than 0.021993
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9956 %
Double Excitation Contribution (+/-): 0.1024 % / 0.9019 %
||T1||/||T2|| : 9.9279
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 112 | | 0.963723 |
| 1 1 | 6 3 | 116 | | 0.206433 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.038985 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.026759 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | 0.022159 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.021768 |
| 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | 0.021163 |
| 1 1 1 1 | 8 2 3 3 | 118 112 | (-) 7015 | 0.021045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.198993
Printed all double excitations greater than 0.020044
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3170 %
Double Excitation Contribution (+/-): 1.1745 % / 1.5085 %
||T1||/||T2|| : 6.0225
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | -0.587237 |
| 2 2 | 2 1 | 167 | | -0.329664 |
| 3 3 | 1 1 | 197 | | -0.587237 |
| 3 3 | 2 1 | 198 | | -0.329664 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | 0.047093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.197299
Printed all double excitations greater than 0.032760
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= 0.330698
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291126 7.921949
2 0.330931 9.005088
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= 0.330931
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291126 7.921935
2 0.330931 9.005080
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 -124.208557064118025
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8037 %
Double Excitation Contribution (+/-): 0.2067 % / 0.9896 %
||T1||/||T2|| : 9.0878
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.938870 |
| 1 1 | 3 3 | 113 | | 0.248237 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.027323 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | -0.027479 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | 0.023012 |
| 1 1 1 1 | 7 1 3 3 | 117 111 | (-) 6897 | 0.022217 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | 0.026955 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.025288 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.025288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.198800
Printed all double excitations greater than 0.021875
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0025 %
Double Excitation Contribution (+/-): 0.1012 % / 0.8963 %
||T1||/||T2|| : 9.9624
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 112 | | 0.963855 |
| 1 1 | 6 3 | 116 | | 0.206545 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.038890 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.026761 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | 0.022112 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.021737 |
| 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | 0.021149 |
| 1 1 1 1 | 8 2 3 3 | 118 112 | (-) 7015 | 0.021054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.199000
Printed all double excitations greater than 0.019975
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.291126
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291260 7.925578
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.291260
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291259 7.925570
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 -124.248228324317523
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8068 %
Double Excitation Contribution (+/-): 0.2060 % / 0.9872 %
||T1||/||T2|| : 9.0998
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.938873 |
| 1 1 | 3 3 | 113 | | 0.248290 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.027289 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | -0.027447 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | 0.022995 |
| 1 1 1 1 | 7 1 3 3 | 117 111 | (-) 6897 | 0.022210 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | 0.026949 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.025232 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.025232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.198803
Printed all double excitations greater than 0.021847
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.565934
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2400314499 6.5315880066
2 0.3829189042 10.4197534247
3 0.5476775855 14.9030652019
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.299456230138105
@@ 2 2 -124.156568775824823
@@ 2 3 -123.991810094581155
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0421 %
Double Excitation Contribution : 5.9579 %
||T1||/||T2|| : 3.9730
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.897777 |
| 2 1 | 2 3 | 64 | | 0.338799 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.085242 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.084994 |
| 2 1 1 1 | 22 32 3 2 | 84 87 | 14188 | 0.052178 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | 0.052078 |
| 4 3 1 1 | 15 18 2 2 | 31 49 | 42539 | -0.052178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.193951
Printed all double excitations greater than 0.048818
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2353 %
Double Excitation Contribution : 7.7647 %
||T1||/||T2|| : 3.4466
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | -0.339372 |
| 2 1 | 2 3 | 64 | | 0.873054 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.123430 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.139261 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.078658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.192078
Printed all double excitations greater than 0.055730
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 43.2813 %
Double Excitation Contribution : 56.7187 %
||T1||/||T2|| : 0.8735
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 94 | | 0.319644 |
| 2 1 | 3 3 | 65 | | 0.530404 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.443742 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.266961 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.167503 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | 0.360776 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | 0.207336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9235
Printed all single excitations greater than 0.131577
Printed all double excitations greater than 0.150624
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= 0.547678
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240084 6.533006
2 0.382976 10.421307
3 0.547866 14.908203
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= 0.547866
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240083 6.532993
2 0.382975 10.421293
3 0.547865 14.908153
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 -123.991623119743267
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0472 %
Double Excitation Contribution : 5.9528 %
||T1||/||T2|| : 3.9748
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.897767 |
| 2 1 | 2 3 | 64 | | 0.338889 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.085170 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.084964 |
| 2 1 1 1 | 22 32 3 2 | 84 87 | 14188 | 0.052165 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | 0.052071 |
| 4 3 1 1 | 15 18 2 2 | 31 49 | 42539 | -0.052165 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.193956
Printed all double excitations greater than 0.048797
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2431 %
Double Excitation Contribution : 7.7569 %
||T1||/||T2|| : 3.4484
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | -0.339477 |
| 2 1 | 2 3 | 64 | | 0.873053 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.123326 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.139218 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.078647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.192086
Printed all double excitations greater than 0.055703
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 43.4952 %
Double Excitation Contribution : 56.5048 %
||T1||/||T2|| : 0.8774
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 94 | | 0.320550 |
| 2 1 | 3 3 | 65 | | 0.531701 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.442568 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.266664 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.167417 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | 0.359879 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | 0.207154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9235
Printed all single excitations greater than 0.131902
Printed all double excitations greater than 0.150339
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= 0.382975
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240523 6.544974
2 0.383451 10.434222
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= 0.383451
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240522 6.544946
2 0.383450 10.434193
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 -124.156038136253116
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0978 %
Double Excitation Contribution : 5.9022 %
||T1||/||T2|| : 3.9928
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.897733 |
| 2 1 | 2 3 | 64 | | 0.339656 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.084626 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.084723 |
| 2 1 1 1 | 22 32 3 2 | 84 87 | 14188 | 0.052029 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | 0.052008 |
| 4 3 1 1 | 15 18 2 2 | 31 49 | 42539 | -0.052029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.194008
Printed all double excitations greater than 0.048589
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4342 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3296 %
Double Excitation Contribution : 7.6704 %
||T1||/||T2|| : 3.4695
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | -0.340423 |
| 2 1 | 2 3 | 64 | | 0.873123 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.122409 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.138511 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.078473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.192177
Printed all double excitations greater than 0.055391
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.240522
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240858 6.554089
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.240858
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240858 6.554071
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 -124.298630010044576
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1353 %
Double Excitation Contribution : 5.8647 %
||T1||/||T2|| : 4.0064
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.897735 |
| 2 1 | 2 3 | 64 | | 0.340157 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.084233 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.084542 |
| 2 1 1 1 | 22 32 3 2 | 84 87 | 14188 | 0.051930 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | 0.051958 |
| 4 3 1 1 | 15 18 2 2 | 31 49 | 42539 | -0.051930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.194047
Printed all double excitations greater than 0.048434
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.559025
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1393519608 3.7919597466
2 0.3706847289 10.0868445801
3 0.5482613767 14.9189509682
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.400135719238065
@@ 2 2 -124.168802951125826
@@ 2 3 -123.991226303392523
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3834 %
Double Excitation Contribution (+/-): 0.0855 % / 0.5311 %
||T1||/||T2|| : 12.6956
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.835960 |
| 2 1 | 2 3 | 64 | | 0.526196 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.026618 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.017610 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.017226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.199382
Printed all double excitations greater than 0.015705
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5762 %
Double Excitation Contribution (+/-): 0.1618 % / 1.2620 %
||T1||/||T2|| : 8.3209
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | -0.530730 |
| 2 1 | 2 3 | 64 | | 0.817007 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | 0.031686 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.050492 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.026022 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | 0.031746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.198571
Printed all double excitations greater than 0.023864
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.1933 %
Double Excitation Contribution (+/-): 0.8238 % / 25.9829 %
||T1||/||T2|| : 1.6524
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 94 | | -0.644091 |
| 2 1 | 1 2 | 32 | | 0.393996 |
| 2 1 | 2 2 | 33 | | 0.241707 |
| 2 1 | 3 3 | 65 | | -0.175873 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.343322 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.114656 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | -0.270077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9292
Printed all single excitations greater than 0.171106
Printed all double excitations greater than 0.103550
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= 0.548261
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.139365 3.792306
2 0.370706 10.087417
3 0.548372 14.921961
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= 0.548372
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.139365 3.792302
2 0.370706 10.087411
3 0.548372 14.921961
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 -123.991115699036271
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3835 %
Double Excitation Contribution (+/-): 0.0855 % / 0.5310 %
||T1||/||T2|| : 12.6966
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.835946 |
| 2 1 | 2 3 | 64 | | 0.526219 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.026615 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.017609 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.017225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.199383
Printed all double excitations greater than 0.015704
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0874 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5764 %
Double Excitation Contribution (+/-): 0.1618 % / 1.2618 %
||T1||/||T2|| : 8.3212
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | -0.530755 |
| 2 1 | 2 3 | 64 | | 0.816990 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | 0.031685 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.050483 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.026024 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | 0.031747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.198571
Printed all double excitations greater than 0.023863
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.6714 %
Double Excitation Contribution (+/-): 0.8072 % / 25.5214 %
||T1||/||T2|| : 1.6728
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 94 | | -0.640334 |
| 2 1 | 1 2 | 32 | | 0.403049 |
| 2 1 | 2 2 | 33 | | 0.246900 |
| 2 1 | 3 3 | 65 | | -0.176056 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.340234 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.113600 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | -0.267723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9299
Printed all single excitations greater than 0.171664
Printed all double excitations greater than 0.102623
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= 0.370706
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.139635 3.799659
2 0.371250 10.102237
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= 0.371250
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.139634 3.799645
2 0.371250 10.102213
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 -124.168238163853033
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3903 %
Double Excitation Contribution (+/-): 0.0845 % / 0.5252 %
||T1||/||T2|| : 12.7680
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.835691 |
| 2 1 | 2 3 | 64 | | 0.526650 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.026453 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.017559 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.017149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.199389
Printed all double excitations greater than 0.015616
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5974 %
Double Excitation Contribution (+/-): 0.1578 % / 1.2447 %
||T1||/||T2|| : 8.3843
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | -0.531438 |
| 2 1 | 2 3 | 64 | | 0.816649 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | 0.031051 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.050257 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.025978 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | 0.031694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.198592
Printed all double excitations greater than 0.023686
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.139634
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.139932 3.807735
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.139932
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.139931 3.807729
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 -124.399556213384315
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8077 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3975 %
Double Excitation Contribution (+/-): 0.0834 % / 0.5191 %
||T1||/||T2|| : 12.8445
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.835432 |
| 2 1 | 2 3 | 64 | | 0.527092 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.026284 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.017504 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.017075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.199397
Printed all double excitations greater than 0.015524
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.565934
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2400314499 6.5315880066
2 0.3829189042 10.4197534247
3 0.5476775855 14.9030652019
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.299456230138105
@@ 3 2 -124.156568775824965
@@ 3 3 -123.991810094581183
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0421 %
Double Excitation Contribution : 5.9579 %
||T1||/||T2|| : 3.9730
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.897777 |
| 3 1 | 2 3 | 64 | | 0.338799 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.085242 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.084994 |
| 3 1 1 1 | 22 32 3 2 | 84 87 | 14188 | -0.052178 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | 0.052078 |
| 4 2 1 1 | 15 18 2 2 | 31 49 | 42539 | -0.052178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.193951
Printed all double excitations greater than 0.048818
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2353 %
Double Excitation Contribution : 7.7647 %
||T1||/||T2|| : 3.4466
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | -0.339372 |
| 3 1 | 2 3 | 64 | | 0.873054 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.123430 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.139261 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.078658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.192078
Printed all double excitations greater than 0.055730
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 43.2813 %
Double Excitation Contribution : 56.7187 %
||T1||/||T2|| : 0.8735
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 110 | | 0.319644 |
| 3 1 | 3 3 | 65 | | 0.530404 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.443742 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.266961 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.167503 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | 0.360776 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | 0.207336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9235
Printed all single excitations greater than 0.131577
Printed all double excitations greater than 0.150624
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= 0.547678
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240084 6.533006
2 0.382976 10.421307
3 0.547866 14.908203
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= 0.547866
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240083 6.532993
2 0.382975 10.421293
3 0.547865 14.908153
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 -123.991623119743309
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0472 %
Double Excitation Contribution : 5.9528 %
||T1||/||T2|| : 3.9748
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.897767 |
| 3 1 | 2 3 | 64 | | 0.338889 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.085170 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.084964 |
| 3 1 1 1 | 22 32 3 2 | 84 87 | 14188 | -0.052165 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | 0.052071 |
| 4 2 1 1 | 15 18 2 2 | 31 49 | 42539 | -0.052165 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.193956
Printed all double excitations greater than 0.048797
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2431 %
Double Excitation Contribution : 7.7569 %
||T1||/||T2|| : 3.4484
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | -0.339477 |
| 3 1 | 2 3 | 64 | | 0.873053 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.123326 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.139218 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.078647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.192086
Printed all double excitations greater than 0.055703
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 43.4952 %
Double Excitation Contribution : 56.5048 %
||T1||/||T2|| : 0.8774
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 110 | | 0.320550 |
| 3 1 | 3 3 | 65 | | 0.531701 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.442568 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.266664 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.167417 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | 0.359879 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | 0.207154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9235
Printed all single excitations greater than 0.131902
Printed all double excitations greater than 0.150339
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= 0.382975
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240523 6.544974
2 0.383451 10.434222
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= 0.383451
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240522 6.544946
2 0.383450 10.434193
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 -124.156038136253258
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0978 %
Double Excitation Contribution : 5.9022 %
||T1||/||T2|| : 3.9928
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.897733 |
| 3 1 | 2 3 | 64 | | 0.339656 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.084626 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.084723 |
| 3 1 1 1 | 22 32 3 2 | 84 87 | 14188 | -0.052029 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | 0.052008 |
| 4 2 1 1 | 15 18 2 2 | 31 49 | 42539 | -0.052029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.194008
Printed all double excitations greater than 0.048589
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4342 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3296 %
Double Excitation Contribution : 7.6704 %
||T1||/||T2|| : 3.4695
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | -0.340423 |
| 3 1 | 2 3 | 64 | | 0.873123 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.122409 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.138511 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.078473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.192177
Printed all double excitations greater than 0.055391
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.240522
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240858 6.554089
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.240858
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240858 6.554071
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 -124.298630010044590
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1353 %
Double Excitation Contribution : 5.8647 %
||T1||/||T2|| : 4.0064
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.897735 |
| 3 1 | 2 3 | 64 | | 0.340157 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.084233 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.084542 |
| 3 1 1 1 | 22 32 3 2 | 84 87 | 14188 | -0.051930 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | 0.051958 |
| 4 2 1 1 | 15 18 2 2 | 31 49 | 42539 | -0.051930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.194047
Printed all double excitations greater than 0.048434
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.559025
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1393519608 3.7919597466
2 0.3706847289 10.0868445801
3 0.5482613767 14.9189509682
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.400135719238079
@@ 3 2 -124.168802951125969
@@ 3 3 -123.991226303392551
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3834 %
Double Excitation Contribution (+/-): 0.0855 % / 0.5311 %
||T1||/||T2|| : 12.6956
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.835960 |
| 3 1 | 2 3 | 64 | | 0.526196 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.026618 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.017610 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.017226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.199382
Printed all double excitations greater than 0.015705
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5762 %
Double Excitation Contribution (+/-): 0.1618 % / 1.2620 %
||T1||/||T2|| : 8.3209
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | -0.530730 |
| 3 1 | 2 3 | 64 | | 0.817007 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.031686 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.050492 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.026022 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | 0.031746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.198571
Printed all double excitations greater than 0.023864
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.1933 %
Double Excitation Contribution (+/-): 0.8238 % / 25.9829 %
||T1||/||T2|| : 1.6524
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 110 | | -0.644091 |
| 3 1 | 1 2 | 32 | | 0.393996 |
| 3 1 | 2 2 | 33 | | 0.241707 |
| 3 1 | 3 3 | 65 | | -0.175873 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.343322 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.114656 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | -0.270077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9292
Printed all single excitations greater than 0.171106
Printed all double excitations greater than 0.103550
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= 0.548261
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.139365 3.792306
2 0.370706 10.087417
3 0.548372 14.921961
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= 0.548372
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.139365 3.792302
2 0.370706 10.087411
3 0.548372 14.921961
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 -123.991115699036328
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3835 %
Double Excitation Contribution (+/-): 0.0855 % / 0.5310 %
||T1||/||T2|| : 12.6966
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.835946 |
| 3 1 | 2 3 | 64 | | 0.526219 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.026615 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.017609 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.017225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.199383
Printed all double excitations greater than 0.015704
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0874 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5764 %
Double Excitation Contribution (+/-): 0.1618 % / 1.2618 %
||T1||/||T2|| : 8.3212
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | -0.530755 |
| 3 1 | 2 3 | 64 | | 0.816990 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.031685 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.050483 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.026024 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | 0.031747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.198571
Printed all double excitations greater than 0.023863
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.6714 %
Double Excitation Contribution (+/-): 0.8072 % / 25.5214 %
||T1||/||T2|| : 1.6728
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 110 | | -0.640334 |
| 3 1 | 1 2 | 32 | | 0.403049 |
| 3 1 | 2 2 | 33 | | 0.246900 |
| 3 1 | 3 3 | 65 | | -0.176056 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.340234 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.113600 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | -0.267723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9299
Printed all single excitations greater than 0.171664
Printed all double excitations greater than 0.102623
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= 0.370706
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.139635 3.799659
2 0.371250 10.102237
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= 0.371250
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.139634 3.799645
2 0.371250 10.102213
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 -124.168238163853175
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3903 %
Double Excitation Contribution (+/-): 0.0845 % / 0.5252 %
||T1||/||T2|| : 12.7680
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.835691 |
| 3 1 | 2 3 | 64 | | 0.526650 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.026453 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.017559 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.017149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.199389
Printed all double excitations greater than 0.015616
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5974 %
Double Excitation Contribution (+/-): 0.1578 % / 1.2447 %
||T1||/||T2|| : 8.3843
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | -0.531438 |
| 3 1 | 2 3 | 64 | | 0.816649 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.031051 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.050257 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.025978 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | 0.031694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.198592
Printed all double excitations greater than 0.023686
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.139634
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.139932 3.807735
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.139932
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.139931 3.807729
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 -124.399556213384329
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8077 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3975 %
Double Excitation Contribution (+/-): 0.0834 % / 0.5191 %
||T1||/||T2|| : 12.8445
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.835432 |
| 3 1 | 2 3 | 64 | | 0.527092 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.026284 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.017504 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.017075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.199397
Printed all double excitations greater than 0.015524
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 51976
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.484953
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4042638261 11.0005782946
2 0.4714656573 12.8292331419
3 0.4777232823 12.9995117805
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.135223853953320
@@ 4 2 -124.068022022796484
@@ 4 3 -124.061764397778504
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.5109 %
Double Excitation Contribution : 76.4891 %
||T1||/||T2|| : 0.5544
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | -0.165975 |
| 3 2 | 1 1 | 49 | | -0.165975 |
| 4 1 | 1 3 | 33 | | 0.385603 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.614469 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.390204 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.390204 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.201630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.096976
Printed all double excitations greater than 0.174916
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6245 %
Double Excitation Contribution : 9.3755 %
||T1||/||T2|| : 3.1090
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | -0.581560 |
| 2 3 | 2 1 | 81 | | -0.316901 |
| 3 2 | 1 1 | 49 | | 0.581560 |
| 3 2 | 2 1 | 50 | | 0.316901 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.019547 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.019547 |
| 4 2 2 1 | 4 1 1 3 | 97 63 | 10265 | -0.031389 |
| 4 2 2 1 | 9 1 1 3 | 102 63 | 10270 | 0.015034 |
| 4 2 2 1 | 4 2 1 3 | 97 64 | 10429 | -0.022518 |
| 4 2 2 1 | 9 2 1 3 | 102 64 | 10434 | 0.013163 |
| 1 2 3 1 | 40 1 1 3 | 149 63 | 10317 | 0.031389 |
| 1 2 3 1 | 41 1 1 3 | 150 63 | 10318 | 0.015034 |
| 1 2 3 1 | 40 2 1 3 | 149 64 | 10481 | 0.022518 |
| 1 2 3 1 | 41 2 1 3 | 150 64 | 10482 | 0.013163 |
| 3 1 1 2 | 1 1 3 1 | 63 94 | 15315 | -0.031389 |
| 3 1 1 2 | 2 1 3 1 | 64 94 | 15316 | -0.022518 |
| 3 1 1 2 | 1 2 3 1 | 63 95 | 15479 | -0.015034 |
| 3 1 1 2 | 2 2 3 1 | 64 95 | 15480 | -0.013163 |
| 3 1 1 2 | 1 20 3 1 | 63 113 | 18431 | -0.031389 |
| 3 1 1 2 | 2 20 3 1 | 64 113 | 18432 | -0.022518 |
| 3 1 1 2 | 1 25 3 1 | 63 118 | 19251 | 0.015034 |
| 3 1 1 2 | 2 25 3 1 | 64 118 | 19252 | 0.013163 |
| 4 1 1 1 | 11 45 1 2 | 11 100 | 37797 | 0.015532 |
| 4 1 1 1 | 7 46 1 2 | 7 101 | 37903 | 0.039895 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | 0.014330 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.026180 |
| 4 1 1 1 | 10 46 1 2 | 10 101 | 37906 | -0.021810 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | 37907 | -0.032316 |
| 4 1 1 1 | 12 46 1 2 | 12 101 | 37908 | 0.017263 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | 37910 | -0.023145 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | 38130 | 0.042994 |
| 4 1 1 1 | 16 48 1 2 | 16 103 | 38132 | 0.019225 |
| 4 1 1 1 | 1 48 2 2 | 17 103 | 38133 | -0.015351 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | 38134 | -0.025577 |
| 4 1 1 1 | 5 48 2 2 | 21 103 | 38137 | -0.013696 |
| 4 1 1 1 | 12 52 2 2 | 28 107 | 38584 | 0.014905 |
| 4 1 1 1 | 8 54 1 3 | 8 164 | 44834 | -0.015532 |
| 4 1 1 1 | 4 55 1 3 | 4 165 | 44940 | -0.039895 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | -0.014330 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | -0.026180 |
| 4 1 1 1 | 7 55 1 3 | 7 165 | 44943 | -0.021810 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | 44944 | 0.032316 |
| 4 1 1 1 | 9 55 1 3 | 9 165 | 44945 | -0.017263 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | 44947 | 0.023145 |
| 3 1 2 1 | 12 13 1 2 | 60 68 | 34326 | -0.021810 |
| 3 1 2 1 | 13 13 1 2 | 61 68 | 34327 | -0.015351 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | 37850 | 0.019572 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | 37855 | -0.030046 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.060946 |
| 3 1 2 1 | 15 46 1 2 | 63 101 | 37959 | -0.038109 |
| 3 1 2 1 | 16 46 1 2 | 64 101 | 37960 | 0.037361 |
| 3 1 2 1 | 18 46 1 2 | 66 101 | 37962 | -0.030793 |
| 3 1 2 1 | 19 46 1 2 | 67 101 | 37963 | -0.020807 |
| 3 1 2 1 | 28 47 1 2 | 76 102 | 38082 | -0.018419 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | -0.034160 |
| 3 1 2 1 | 22 48 1 2 | 70 103 | 38186 | -0.025142 |
| 3 1 2 1 | 23 48 1 2 | 71 103 | 38187 | 0.019506 |
| 3 1 2 1 | 25 48 1 2 | 73 103 | 38189 | -0.015406 |
| 3 1 2 1 | 26 48 1 2 | 74 103 | 38190 | -0.012413 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | 44887 | -0.019572 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | 44892 | 0.030046 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.060946 |
| 3 1 2 1 | 12 55 1 3 | 60 165 | 44996 | 0.037858 |
| 3 1 2 1 | 13 55 1 3 | 61 165 | 44997 | -0.032662 |
| 3 1 2 1 | 15 55 1 3 | 63 165 | 44999 | 0.024444 |
| 3 1 2 1 | 16 55 1 3 | 64 165 | 45000 | 0.018104 |
| 2 1 3 1 | 12 13 1 2 | 91 68 | 34357 | 0.021810 |
| 2 1 3 1 | 13 13 1 2 | 92 68 | 34358 | 0.015351 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.060946 |
| 2 1 3 1 | 15 46 1 2 | 94 101 | 37990 | -0.037858 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | 37991 | 0.032662 |
| 2 1 3 1 | 18 46 1 2 | 97 101 | 37993 | -0.024444 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | 37994 | -0.018104 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | -0.034410 |
| 2 1 3 1 | 22 48 1 2 | 101 103 | 38217 | -0.025142 |
| 2 1 3 1 | 23 48 1 2 | 102 103 | 38218 | 0.016903 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.060946 |
| 2 1 3 1 | 12 55 1 3 | 91 165 | 45027 | 0.038109 |
| 2 1 3 1 | 13 55 1 3 | 92 165 | 45028 | -0.037361 |
| 2 1 3 1 | 15 55 1 3 | 94 165 | 45030 | 0.030793 |
| 2 1 3 1 | 16 55 1 3 | 95 165 | 45031 | 0.020807 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | 45167 | -0.042994 |
| 4 2 1 2 | 13 2 1 1 | 13 167 | 45169 | -0.019225 |
| 4 2 1 2 | 14 2 1 1 | 14 167 | 45170 | -0.015351 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | 45171 | 0.025577 |
| 4 2 1 2 | 2 2 2 1 | 18 167 | 45174 | 0.013696 |
| 4 2 1 2 | 9 6 2 1 | 25 171 | 45621 | -0.014905 |
| 3 2 2 2 | 25 1 1 1 | 73 166 | 45119 | 0.018419 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | 0.034410 |
| 3 2 2 2 | 19 2 1 1 | 67 167 | 45223 | 0.025142 |
| 3 2 2 2 | 20 2 1 1 | 68 167 | 45224 | -0.016903 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | 0.034160 |
| 2 2 3 2 | 19 2 1 1 | 98 167 | 45254 | 0.025142 |
| 2 2 3 2 | 20 2 1 1 | 99 167 | 45255 | -0.019506 |
| 2 2 3 2 | 22 2 1 1 | 101 167 | 45257 | 0.015406 |
| 2 2 3 2 | 23 2 1 1 | 102 167 | 45258 | 0.012413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.190394
Printed all double excitations greater than 0.012248
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.8102 %
Double Excitation Contribution : 13.1898 %
||T1||/||T2|| : 2.5655
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.547715 |
| 2 3 | 2 1 | 81 | | 0.296043 |
| 3 2 | 1 1 | 49 | | 0.547715 |
| 3 2 | 2 1 | 50 | | 0.296043 |
| 4 1 | 1 3 | 33 | | 0.261185 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.151712 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.090509 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.090509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9396
Printed all single excitations greater than 0.186344
Printed all double excitations greater than 0.072636
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= 0.477723
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.404334 11.002497
2 0.471489 12.829881
3 0.477746 13.000121
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 -124.061742001522020
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.5234 %
Double Excitation Contribution : 76.4766 %
||T1||/||T2|| : 0.5546
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | -0.166058 |
| 3 2 | 1 1 | 49 | | -0.166058 |
| 4 1 | 1 3 | 33 | | 0.385666 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.614395 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.390186 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.390186 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.201624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.097002
Printed all double excitations greater than 0.174902
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6342 %
Double Excitation Contribution : 9.3658 %
||T1||/||T2|| : 3.1108
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | -0.581598 |
| 2 3 | 2 1 | 81 | | -0.316910 |
| 3 2 | 1 1 | 49 | | 0.581598 |
| 3 2 | 2 1 | 50 | | 0.316910 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.019540 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.019540 |
| 4 2 2 1 | 4 1 1 3 | 97 63 | 10265 | -0.031374 |
| 4 2 2 1 | 9 1 1 3 | 102 63 | 10270 | 0.015031 |
| 4 2 2 1 | 4 2 1 3 | 97 64 | 10429 | -0.022508 |
| 4 2 2 1 | 9 2 1 3 | 102 64 | 10434 | 0.013159 |
| 1 2 3 1 | 40 1 1 3 | 149 63 | 10317 | 0.031374 |
| 1 2 3 1 | 41 1 1 3 | 150 63 | 10318 | 0.015031 |
| 1 2 3 1 | 40 2 1 3 | 149 64 | 10481 | 0.022508 |
| 1 2 3 1 | 41 2 1 3 | 150 64 | 10482 | 0.013159 |
| 3 1 1 2 | 1 1 3 1 | 63 94 | 15315 | -0.031374 |
| 3 1 1 2 | 2 1 3 1 | 64 94 | 15316 | -0.022508 |
| 3 1 1 2 | 1 2 3 1 | 63 95 | 15479 | -0.015031 |
| 3 1 1 2 | 2 2 3 1 | 64 95 | 15480 | -0.013159 |
| 3 1 1 2 | 1 20 3 1 | 63 113 | 18431 | -0.031374 |
| 3 1 1 2 | 2 20 3 1 | 64 113 | 18432 | -0.022508 |
| 3 1 1 2 | 1 25 3 1 | 63 118 | 19251 | 0.015031 |
| 3 1 1 2 | 2 25 3 1 | 64 118 | 19252 | 0.013159 |
| 4 1 1 1 | 11 45 1 2 | 11 100 | 37797 | 0.015528 |
| 4 1 1 1 | 7 46 1 2 | 7 101 | 37903 | 0.039879 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | 0.014322 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.026167 |
| 4 1 1 1 | 10 46 1 2 | 10 101 | 37906 | -0.021802 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | 37907 | -0.032305 |
| 4 1 1 1 | 12 46 1 2 | 12 101 | 37908 | 0.017256 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | 37910 | -0.023138 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | 38130 | 0.042976 |
| 4 1 1 1 | 16 48 1 2 | 16 103 | 38132 | 0.019217 |
| 4 1 1 1 | 1 48 2 2 | 17 103 | 38133 | -0.015346 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | 38134 | -0.025568 |
| 4 1 1 1 | 5 48 2 2 | 21 103 | 38137 | -0.013690 |
| 4 1 1 1 | 12 52 2 2 | 28 107 | 38584 | 0.014900 |
| 4 1 1 1 | 8 54 1 3 | 8 164 | 44834 | -0.015528 |
| 4 1 1 1 | 4 55 1 3 | 4 165 | 44940 | -0.039879 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | -0.014322 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | -0.026167 |
| 4 1 1 1 | 7 55 1 3 | 7 165 | 44943 | -0.021802 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | 44944 | 0.032305 |
| 4 1 1 1 | 9 55 1 3 | 9 165 | 44945 | -0.017256 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | 44947 | 0.023138 |
| 3 1 2 1 | 12 13 1 2 | 60 68 | 34326 | -0.021802 |
| 3 1 2 1 | 13 13 1 2 | 61 68 | 34327 | -0.015346 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | 37850 | 0.019557 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | 37855 | -0.030031 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.060888 |
| 3 1 2 1 | 15 46 1 2 | 63 101 | 37959 | -0.038075 |
| 3 1 2 1 | 16 46 1 2 | 64 101 | 37960 | 0.037343 |
| 3 1 2 1 | 18 46 1 2 | 66 101 | 37962 | -0.030780 |
| 3 1 2 1 | 19 46 1 2 | 67 101 | 37963 | -0.020806 |
| 3 1 2 1 | 28 47 1 2 | 76 102 | 38082 | -0.018409 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | -0.034130 |
| 3 1 2 1 | 22 48 1 2 | 70 103 | 38186 | -0.025121 |
| 3 1 2 1 | 23 48 1 2 | 71 103 | 38187 | 0.019497 |
| 3 1 2 1 | 25 48 1 2 | 73 103 | 38189 | -0.015398 |
| 3 1 2 1 | 26 48 1 2 | 74 103 | 38190 | -0.012412 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | 44887 | -0.019557 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | 44892 | 0.030031 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.060888 |
| 3 1 2 1 | 12 55 1 3 | 60 165 | 44996 | 0.037824 |
| 3 1 2 1 | 13 55 1 3 | 61 165 | 44997 | -0.032644 |
| 3 1 2 1 | 15 55 1 3 | 63 165 | 44999 | 0.024433 |
| 3 1 2 1 | 16 55 1 3 | 64 165 | 45000 | 0.018102 |
| 2 1 3 1 | 12 13 1 2 | 91 68 | 34357 | 0.021802 |
| 2 1 3 1 | 13 13 1 2 | 92 68 | 34358 | 0.015346 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.060888 |
| 2 1 3 1 | 15 46 1 2 | 94 101 | 37990 | -0.037824 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | 37991 | 0.032644 |
| 2 1 3 1 | 18 46 1 2 | 97 101 | 37993 | -0.024433 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | 37994 | -0.018102 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | -0.034381 |
| 2 1 3 1 | 22 48 1 2 | 101 103 | 38217 | -0.025121 |
| 2 1 3 1 | 23 48 1 2 | 102 103 | 38218 | 0.016894 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.060888 |
| 2 1 3 1 | 12 55 1 3 | 91 165 | 45027 | 0.038075 |
| 2 1 3 1 | 13 55 1 3 | 92 165 | 45028 | -0.037343 |
| 2 1 3 1 | 15 55 1 3 | 94 165 | 45030 | 0.030780 |
| 2 1 3 1 | 16 55 1 3 | 95 165 | 45031 | 0.020806 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | 45167 | -0.042976 |
| 4 2 1 2 | 13 2 1 1 | 13 167 | 45169 | -0.019217 |
| 4 2 1 2 | 14 2 1 1 | 14 167 | 45170 | -0.015346 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | 45171 | 0.025568 |
| 4 2 1 2 | 2 2 2 1 | 18 167 | 45174 | 0.013690 |
| 4 2 1 2 | 9 6 2 1 | 25 171 | 45621 | -0.014900 |
| 3 2 2 2 | 25 1 1 1 | 73 166 | 45119 | 0.018409 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | 0.034381 |
| 3 2 2 2 | 19 2 1 1 | 67 167 | 45223 | 0.025121 |
| 3 2 2 2 | 20 2 1 1 | 68 167 | 45224 | -0.016894 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | 0.034130 |
| 2 2 3 2 | 19 2 1 1 | 98 167 | 45254 | 0.025121 |
| 2 2 3 2 | 20 2 1 1 | 99 167 | 45255 | -0.019497 |
| 2 2 3 2 | 22 2 1 1 | 101 167 | 45257 | 0.015398 |
| 2 2 3 2 | 23 2 1 1 | 102 167 | 45258 | 0.012412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.190404
Printed all double excitations greater than 0.012241
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.8151 %
Double Excitation Contribution : 13.1849 %
||T1||/||T2|| : 2.5660
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.547720 |
| 2 3 | 2 1 | 81 | | 0.296043 |
| 3 2 | 1 1 | 49 | | 0.547720 |
| 3 2 | 2 1 | 50 | | 0.296043 |
| 4 1 | 1 3 | 33 | | 0.261262 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.151780 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.090560 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.090560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9397
Printed all single excitations greater than 0.186349
Printed all double excitations greater than 0.072622
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= 0.471489
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.404394 11.004120
2 0.471506 12.830326
Converged root to diff. -0.000016 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.067981861493649
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.5456 %
Double Excitation Contribution : 76.4544 %
||T1||/||T2|| : 0.5549
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | -0.166106 |
| 3 2 | 1 1 | 49 | | -0.166106 |
| 4 1 | 1 3 | 33 | | 0.385888 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.614271 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.390154 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.390154 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.201634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.097048
Printed all double excitations greater than 0.174876
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6445 %
Double Excitation Contribution : 9.3555 %
||T1||/||T2|| : 3.1127
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | -0.581638 |
| 2 3 | 2 1 | 81 | | -0.316917 |
| 3 2 | 1 1 | 49 | | 0.581638 |
| 3 2 | 2 1 | 50 | | 0.316917 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.019533 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.019533 |
| 4 2 2 1 | 4 1 1 3 | 97 63 | 10265 | -0.031357 |
| 4 2 2 1 | 9 1 1 3 | 102 63 | 10270 | 0.015026 |
| 4 2 2 1 | 4 2 1 3 | 97 64 | 10429 | -0.022496 |
| 4 2 2 1 | 9 2 1 3 | 102 64 | 10434 | 0.013156 |
| 1 2 3 1 | 40 1 1 3 | 149 63 | 10317 | 0.031357 |
| 1 2 3 1 | 41 1 1 3 | 150 63 | 10318 | 0.015026 |
| 1 2 3 1 | 40 2 1 3 | 149 64 | 10481 | 0.022496 |
| 1 2 3 1 | 41 2 1 3 | 150 64 | 10482 | 0.013156 |
| 3 1 1 2 | 1 1 3 1 | 63 94 | 15315 | -0.031357 |
| 3 1 1 2 | 2 1 3 1 | 64 94 | 15316 | -0.022496 |
| 3 1 1 2 | 1 2 3 1 | 63 95 | 15479 | -0.015026 |
| 3 1 1 2 | 2 2 3 1 | 64 95 | 15480 | -0.013156 |
| 3 1 1 2 | 1 20 3 1 | 63 113 | 18431 | -0.031357 |
| 3 1 1 2 | 2 20 3 1 | 64 113 | 18432 | -0.022496 |
| 3 1 1 2 | 1 25 3 1 | 63 118 | 19251 | 0.015026 |
| 3 1 1 2 | 2 25 3 1 | 64 118 | 19252 | 0.013156 |
| 4 1 1 1 | 11 45 1 2 | 11 100 | 37797 | 0.015526 |
| 4 1 1 1 | 7 46 1 2 | 7 101 | 37903 | 0.039850 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | 0.014311 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.026149 |
| 4 1 1 1 | 10 46 1 2 | 10 101 | 37906 | -0.021790 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | 37907 | -0.032291 |
| 4 1 1 1 | 12 46 1 2 | 12 101 | 37908 | 0.017248 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | 37910 | -0.023130 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | 38130 | 0.042948 |
| 4 1 1 1 | 16 48 1 2 | 16 103 | 38132 | 0.019205 |
| 4 1 1 1 | 1 48 2 2 | 17 103 | 38133 | -0.015339 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | 38134 | -0.025557 |
| 4 1 1 1 | 5 48 2 2 | 21 103 | 38137 | -0.013685 |
| 4 1 1 1 | 12 52 2 2 | 28 107 | 38584 | 0.014892 |
| 4 1 1 1 | 8 54 1 3 | 8 164 | 44834 | -0.015526 |
| 4 1 1 1 | 4 55 1 3 | 4 165 | 44940 | -0.039850 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | -0.014311 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | -0.026149 |
| 4 1 1 1 | 7 55 1 3 | 7 165 | 44943 | -0.021790 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | 44944 | 0.032291 |
| 4 1 1 1 | 9 55 1 3 | 9 165 | 44945 | -0.017248 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | 44947 | 0.023130 |
| 3 1 2 1 | 12 13 1 2 | 60 68 | 34326 | -0.021790 |
| 3 1 2 1 | 13 13 1 2 | 61 68 | 34327 | -0.015339 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | 37850 | 0.019544 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | 37855 | -0.030023 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.060826 |
| 3 1 2 1 | 15 46 1 2 | 63 101 | 37959 | -0.038039 |
| 3 1 2 1 | 16 46 1 2 | 64 101 | 37960 | 0.037326 |
| 3 1 2 1 | 18 46 1 2 | 66 101 | 37962 | -0.030771 |
| 3 1 2 1 | 19 46 1 2 | 67 101 | 37963 | -0.020803 |
| 3 1 2 1 | 28 47 1 2 | 76 102 | 38082 | -0.018403 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | -0.034095 |
| 3 1 2 1 | 22 48 1 2 | 70 103 | 38186 | -0.025099 |
| 3 1 2 1 | 23 48 1 2 | 71 103 | 38187 | 0.019487 |
| 3 1 2 1 | 25 48 1 2 | 73 103 | 38189 | -0.015393 |
| 3 1 2 1 | 26 48 1 2 | 74 103 | 38190 | -0.012410 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | 44887 | -0.019544 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | 44892 | 0.030023 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.060826 |
| 3 1 2 1 | 12 55 1 3 | 60 165 | 44996 | 0.037787 |
| 3 1 2 1 | 13 55 1 3 | 61 165 | 44997 | -0.032626 |
| 3 1 2 1 | 15 55 1 3 | 63 165 | 44999 | 0.024424 |
| 3 1 2 1 | 16 55 1 3 | 64 165 | 45000 | 0.018099 |
| 2 1 3 1 | 12 13 1 2 | 91 68 | 34357 | 0.021790 |
| 2 1 3 1 | 13 13 1 2 | 92 68 | 34358 | 0.015339 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.060826 |
| 2 1 3 1 | 15 46 1 2 | 94 101 | 37990 | -0.037787 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | 37991 | 0.032626 |
| 2 1 3 1 | 18 46 1 2 | 97 101 | 37993 | -0.024424 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | 37994 | -0.018099 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | -0.034347 |
| 2 1 3 1 | 22 48 1 2 | 101 103 | 38217 | -0.025099 |
| 2 1 3 1 | 23 48 1 2 | 102 103 | 38218 | 0.016884 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.060826 |
| 2 1 3 1 | 12 55 1 3 | 91 165 | 45027 | 0.038039 |
| 2 1 3 1 | 13 55 1 3 | 92 165 | 45028 | -0.037326 |
| 2 1 3 1 | 15 55 1 3 | 94 165 | 45030 | 0.030771 |
| 2 1 3 1 | 16 55 1 3 | 95 165 | 45031 | 0.020803 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | 45167 | -0.042948 |
| 4 2 1 2 | 13 2 1 1 | 13 167 | 45169 | -0.019205 |
| 4 2 1 2 | 14 2 1 1 | 14 167 | 45170 | -0.015339 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | 45171 | 0.025557 |
| 4 2 1 2 | 2 2 2 1 | 18 167 | 45174 | 0.013685 |
| 4 2 1 2 | 9 6 2 1 | 25 171 | 45621 | -0.014892 |
| 3 2 2 2 | 25 1 1 1 | 73 166 | 45119 | 0.018403 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | 0.034347 |
| 3 2 2 2 | 19 2 1 1 | 67 167 | 45223 | 0.025099 |
| 3 2 2 2 | 20 2 1 1 | 68 167 | 45224 | -0.016884 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | 0.034095 |
| 2 2 3 2 | 19 2 1 1 | 98 167 | 45254 | 0.025099 |
| 2 2 3 2 | 20 2 1 1 | 99 167 | 45255 | -0.019487 |
| 2 2 3 2 | 22 2 1 1 | 101 167 | 45257 | 0.015393 |
| 2 2 3 2 | 23 2 1 1 | 102 167 | 45258 | 0.012410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.190415
Printed all double excitations greater than 0.012235
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.404394
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.405024 11.021276
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.405024
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.405019 11.021122
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 -124.134468873167975
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0211 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.7591 %
Double Excitation Contribution : 76.2409 %
||T1||/||T2|| : 0.5582
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | -0.166864 |
| 3 2 | 1 1 | 49 | | -0.166864 |
| 4 1 | 1 3 | 33 | | 0.387719 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.613154 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.389761 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.389761 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.201606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.097487
Printed all double excitations greater than 0.174632
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 103842
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.490201
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3996434819 10.8748523340
2 0.4573043836 12.4438852839
3 0.4783127176 13.0155511316
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.139844198131129
@@ 4 2 -124.082183296437407
@@ 4 3 -124.061174962452682
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.5601 %
Double Excitation Contribution (+/-): 1.2938 % / 73.1462 %
||T1||/||T2|| : 0.5860
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.308959 |
| 2 3 | 2 1 | 81 | | 0.170262 |
| 3 2 | 1 1 | 49 | | -0.308959 |
| 3 2 | 2 1 | 50 | | -0.170262 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.585864 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.385012 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.385012 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | 0.214740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.101114
Printed all double excitations greater than 0.172557
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1783 %
Double Excitation Contribution (+/-): 0.6731 % / 2.1486 %
||T1||/||T2|| : 5.8685
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.581438 |
| 2 3 | 2 1 | 81 | | 0.320643 |
| 3 2 | 1 1 | 49 | | 0.581438 |
| 3 2 | 2 1 | 50 | | 0.320643 |
| 4 1 | 1 3 | 33 | | 0.225685 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 2 1 1 3 | 95 63 | (-) 10263 | -0.006803 |
| 4 2 2 1 | 3 1 1 3 | 96 63 | (-) 10264 | -0.007890 |
| 4 2 2 1 | 4 1 1 3 | 97 63 | (-) 10265 | -0.014447 |
| 4 2 2 1 | 9 1 1 3 | 102 63 | (-) 10270 | 0.006955 |
| 4 2 2 1 | 2 2 1 3 | 95 64 | (-) 10427 | -0.007251 |
| 4 2 2 1 | 4 2 1 3 | 97 64 | (-) 10429 | -0.010242 |
| 4 2 2 1 | 6 2 1 3 | 99 64 | (-) 10431 | -0.006735 |
| 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | -0.012397 |
| 1 2 3 1 | 40 2 1 3 | 149 64 | (-) 10481 | -0.008763 |
| 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | 0.012397 |
| 3 1 1 2 | 2 1 3 1 | 64 94 | (-) 15316 | 0.008763 |
| 3 1 1 2 | 1 18 3 1 | 63 111 | (-) 18103 | 0.006803 |
| 3 1 1 2 | 2 18 3 1 | 64 111 | (-) 18104 | 0.007251 |
| 3 1 1 2 | 1 19 3 1 | 63 112 | (-) 18267 | 0.007890 |
| 3 1 1 2 | 1 20 3 1 | 63 113 | (-) 18431 | -0.014447 |
| 3 1 1 2 | 2 20 3 1 | 64 113 | (-) 18432 | -0.010242 |
| 3 1 1 2 | 2 22 3 1 | 64 115 | (-) 18760 | 0.006735 |
| 3 1 1 2 | 1 25 3 1 | 63 118 | (-) 19251 | 0.006955 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.008643 |
| 4 1 1 1 | 11 45 1 2 | 11 100 | (-) 37797 | -0.007766 |
| 4 1 1 1 | 7 46 1 2 | 7 101 | (+) 37903 | 0.017486 |
| 4 1 1 1 | 7 46 1 2 | 7 101 | (-) 37903 | -0.020281 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | 0.010530 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | -0.006898 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | 0.017918 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | -0.013267 |
| 4 1 1 1 | 10 46 1 2 | 10 101 | (-) 37906 | 0.010299 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | (+) 37907 | -0.014358 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | (-) 37907 | 0.016200 |
| 4 1 1 1 | 12 46 1 2 | 12 101 | (+) 37908 | 0.011612 |
| 4 1 1 1 | 12 46 1 2 | 12 101 | (-) 37908 | -0.008381 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | -0.013403 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | 0.011613 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | (+) 38130 | 0.016187 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | (-) 38130 | -0.021718 |
| 4 1 1 1 | 16 48 1 2 | 16 103 | (+) 38132 | 0.012031 |
| 4 1 1 1 | 16 48 1 2 | 16 103 | (-) 38132 | -0.009947 |
| 4 1 1 1 | 1 48 2 2 | 17 103 | (-) 38133 | 0.007286 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | (+) 38134 | -0.010531 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | (-) 38134 | 0.012929 |
| 4 1 1 1 | 5 48 2 2 | 21 103 | (+) 38137 | -0.008849 |
| 4 1 1 1 | 5 48 2 2 | 21 103 | (-) 38137 | 0.007106 |
| 4 1 1 1 | 12 52 2 2 | 28 107 | (-) 38584 | -0.007475 |
| 4 1 1 1 | 8 54 1 3 | 8 164 | (-) 44834 | -0.007766 |
| 4 1 1 1 | 4 55 1 3 | 4 165 | (+) 44940 | 0.017486 |
| 4 1 1 1 | 4 55 1 3 | 4 165 | (-) 44940 | -0.020281 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | 0.010530 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | -0.006898 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | 0.017918 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | -0.013267 |
| 4 1 1 1 | 7 55 1 3 | 7 165 | (-) 44943 | -0.010299 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | (+) 44944 | -0.014358 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | (-) 44944 | 0.016200 |
| 4 1 1 1 | 9 55 1 3 | 9 165 | (+) 44945 | 0.011612 |
| 4 1 1 1 | 9 55 1 3 | 9 165 | (-) 44945 | -0.008381 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | -0.013403 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | 0.011613 |
| 3 1 2 1 | 12 13 1 2 | 60 68 | (-) 34326 | -0.007610 |
| 3 1 2 1 | 13 13 1 2 | 61 68 | (-) 34327 | -0.007901 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (+) 37850 | 0.007387 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | -0.009814 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (+) 37855 | -0.012364 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | 0.015167 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.029506 |
| 3 1 2 1 | 15 46 1 2 | 63 101 | (-) 37959 | 0.018058 |
| 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | -0.018583 |
| 3 1 2 1 | 18 46 1 2 | 66 101 | (-) 37962 | 0.015570 |
| 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | 0.010513 |
| 3 1 2 1 | 28 47 1 2 | 76 102 | (+) 38082 | -0.006940 |
| 3 1 2 1 | 28 47 1 2 | 76 102 | (-) 38082 | 0.009460 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | 0.016279 |
| 3 1 2 1 | 22 48 1 2 | 70 103 | (-) 38186 | 0.011442 |
| 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | -0.009705 |
| 3 1 2 1 | 25 48 1 2 | 73 103 | (-) 38189 | 0.007713 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (+) 44887 | 0.007387 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | -0.009814 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (+) 44892 | -0.012364 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | 0.015167 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.024655 |
| 3 1 2 1 | 12 55 1 3 | 60 165 | (-) 44996 | 0.015937 |
| 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | -0.015163 |
| 3 1 2 1 | 15 55 1 3 | 63 165 | (-) 44999 | 0.011706 |
| 3 1 2 1 | 16 55 1 3 | 64 165 | (-) 45000 | 0.008566 |
| 2 1 3 1 | 12 13 1 2 | 91 68 | (-) 34357 | -0.007610 |
| 2 1 3 1 | 13 13 1 2 | 92 68 | (-) 34358 | -0.007901 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.024655 |
| 2 1 3 1 | 15 46 1 2 | 94 101 | (-) 37990 | 0.015937 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | 0.011334 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | -0.015163 |
| 2 1 3 1 | 18 46 1 2 | 97 101 | (+) 37993 | -0.008703 |
| 2 1 3 1 | 18 46 1 2 | 97 101 | (-) 37993 | 0.011706 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | (+) 37994 | -0.007666 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | (-) 37994 | 0.008566 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | 0.014221 |
| 2 1 3 1 | 22 48 1 2 | 101 103 | (-) 38217 | 0.011433 |
| 2 1 3 1 | 23 48 1 2 | 102 103 | (-) 38218 | -0.007935 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.029506 |
| 2 1 3 1 | 12 55 1 3 | 91 165 | (-) 45027 | 0.018058 |
| 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | -0.018583 |
| 2 1 3 1 | 15 55 1 3 | 94 165 | (-) 45030 | 0.015570 |
| 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | 0.010513 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | (+) 45167 | 0.016187 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | (-) 45167 | -0.021718 |
| 4 2 1 2 | 13 2 1 1 | 13 167 | (+) 45169 | 0.012031 |
| 4 2 1 2 | 13 2 1 1 | 13 167 | (-) 45169 | -0.009947 |
| 4 2 1 2 | 14 2 1 1 | 14 167 | (-) 45170 | -0.007286 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | (+) 45171 | -0.010531 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | (-) 45171 | 0.012929 |
| 4 2 1 2 | 2 2 2 1 | 18 167 | (+) 45174 | -0.008849 |
| 4 2 1 2 | 2 2 2 1 | 18 167 | (-) 45174 | 0.007106 |
| 4 2 1 2 | 9 6 2 1 | 25 171 | (-) 45621 | -0.007475 |
| 3 2 2 2 | 25 1 1 1 | 73 166 | (+) 45119 | -0.006940 |
| 3 2 2 2 | 25 1 1 1 | 73 166 | (-) 45119 | 0.009460 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | 0.014221 |
| 3 2 2 2 | 19 2 1 1 | 67 167 | (-) 45223 | 0.011433 |
| 3 2 2 2 | 20 2 1 1 | 68 167 | (-) 45224 | -0.007935 |
| 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | -0.011334 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | 0.016279 |
| 2 2 3 2 | 19 2 1 1 | 98 167 | (-) 45254 | 0.011442 |
| 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | -0.009705 |
| 2 2 3 2 | 22 2 1 1 | 101 167 | (-) 45257 | 0.007713 |
| 2 2 3 2 | 8 8 1 1 | 87 173 | (+) 45903 | 0.008703 |
| 2 2 3 2 | 15 10 1 1 | 94 175 | (+) 46130 | 0.007666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.197158
Printed all double excitations greater than 0.006719
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2174 %
Double Excitation Contribution (+/-): 0.7039 % / 5.0787 %
||T1||/||T2|| : 4.0365
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.592756 |
| 2 3 | 2 1 | 81 | | 0.321957 |
| 3 2 | 1 1 | 49 | | -0.592756 |
| 3 2 | 2 1 | 50 | | -0.321957 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.109370 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.069944 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.069944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.194131
Printed all double excitations greater than 0.048094
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= 0.478313
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.399789 10.878811
2 0.457329 12.444558
3 0.478352 13.016633
Converged root to diff. -0.000040 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -124.061135210738783
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.6289 %
Double Excitation Contribution (+/-): 1.2911 % / 73.0800 %
||T1||/||T2|| : 0.5870
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.309370 |
| 2 3 | 2 1 | 81 | | 0.170498 |
| 3 2 | 1 1 | 49 | | -0.309370 |
| 3 2 | 2 1 | 50 | | -0.170498 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.585571 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.384869 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.384869 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | 0.214651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.101250
Printed all double excitations greater than 0.172477
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1829 %
Double Excitation Contribution (+/-): 0.6721 % / 2.1450 %
||T1||/||T2|| : 5.8735
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.581469 |
| 2 3 | 2 1 | 81 | | 0.320644 |
| 3 2 | 1 1 | 49 | | 0.581469 |
| 3 2 | 2 1 | 50 | | 0.320644 |
| 4 1 | 1 3 | 33 | | 0.225649 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 2 1 1 3 | 95 63 | (-) 10263 | -0.006795 |
| 4 2 2 1 | 3 1 1 3 | 96 63 | (-) 10264 | -0.007885 |
| 4 2 2 1 | 4 1 1 3 | 97 63 | (-) 10265 | -0.014438 |
| 4 2 2 1 | 9 1 1 3 | 102 63 | (-) 10270 | 0.006952 |
| 4 2 2 1 | 2 2 1 3 | 95 64 | (-) 10427 | -0.007244 |
| 4 2 2 1 | 4 2 1 3 | 97 64 | (-) 10429 | -0.010235 |
| 4 2 2 1 | 6 2 1 3 | 99 64 | (-) 10431 | -0.006732 |
| 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | -0.012388 |
| 1 2 3 1 | 40 2 1 3 | 149 64 | (-) 10481 | -0.008757 |
| 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | 0.012388 |
| 3 1 1 2 | 2 1 3 1 | 64 94 | (-) 15316 | 0.008757 |
| 3 1 1 2 | 1 18 3 1 | 63 111 | (-) 18103 | 0.006795 |
| 3 1 1 2 | 2 18 3 1 | 64 111 | (-) 18104 | 0.007244 |
| 3 1 1 2 | 1 19 3 1 | 63 112 | (-) 18267 | 0.007885 |
| 3 1 1 2 | 1 20 3 1 | 63 113 | (-) 18431 | -0.014438 |
| 3 1 1 2 | 2 20 3 1 | 64 113 | (-) 18432 | -0.010235 |
| 3 1 1 2 | 2 22 3 1 | 64 115 | (-) 18760 | 0.006732 |
| 3 1 1 2 | 1 25 3 1 | 63 118 | (-) 19251 | 0.006952 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.008641 |
| 4 1 1 1 | 11 45 1 2 | 11 100 | (-) 37797 | -0.007762 |
| 4 1 1 1 | 7 46 1 2 | 7 101 | (+) 37903 | 0.017473 |
| 4 1 1 1 | 7 46 1 2 | 7 101 | (-) 37903 | -0.020269 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | 0.010519 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | -0.006893 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | 0.017901 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | -0.013254 |
| 4 1 1 1 | 10 46 1 2 | 10 101 | (-) 37906 | 0.010291 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | (+) 37907 | -0.014350 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | (-) 37907 | 0.016191 |
| 4 1 1 1 | 12 46 1 2 | 12 101 | (+) 37908 | 0.011604 |
| 4 1 1 1 | 12 46 1 2 | 12 101 | (-) 37908 | -0.008374 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | -0.013395 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | 0.011606 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | (+) 38130 | 0.016177 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | (-) 38130 | -0.021706 |
| 4 1 1 1 | 16 48 1 2 | 16 103 | (+) 38132 | 0.012021 |
| 4 1 1 1 | 16 48 1 2 | 16 103 | (-) 38132 | -0.009937 |
| 4 1 1 1 | 1 48 2 2 | 17 103 | (-) 38133 | 0.007280 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | (+) 38134 | -0.010525 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | (-) 38134 | 0.012923 |
| 4 1 1 1 | 5 48 2 2 | 21 103 | (+) 38137 | -0.008842 |
| 4 1 1 1 | 5 48 2 2 | 21 103 | (-) 38137 | 0.007101 |
| 4 1 1 1 | 12 52 2 2 | 28 107 | (-) 38584 | -0.007472 |
| 4 1 1 1 | 8 54 1 3 | 8 164 | (-) 44834 | -0.007762 |
| 4 1 1 1 | 4 55 1 3 | 4 165 | (+) 44940 | 0.017473 |
| 4 1 1 1 | 4 55 1 3 | 4 165 | (-) 44940 | -0.020269 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | 0.010519 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | -0.006893 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | 0.017901 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | -0.013254 |
| 4 1 1 1 | 7 55 1 3 | 7 165 | (-) 44943 | -0.010291 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | (+) 44944 | -0.014350 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | (-) 44944 | 0.016191 |
| 4 1 1 1 | 9 55 1 3 | 9 165 | (+) 44945 | 0.011604 |
| 4 1 1 1 | 9 55 1 3 | 9 165 | (-) 44945 | -0.008374 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | -0.013395 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | 0.011606 |
| 3 1 2 1 | 12 13 1 2 | 60 68 | (-) 34326 | -0.007603 |
| 3 1 2 1 | 13 13 1 2 | 61 68 | (-) 34327 | -0.007896 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (+) 37850 | 0.007374 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | -0.009800 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (+) 37855 | -0.012352 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | 0.015155 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.029458 |
| 3 1 2 1 | 15 46 1 2 | 63 101 | (-) 37959 | 0.018031 |
| 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | -0.018568 |
| 3 1 2 1 | 18 46 1 2 | 66 101 | (-) 37962 | 0.015560 |
| 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | 0.010511 |
| 3 1 2 1 | 28 47 1 2 | 76 102 | (+) 38082 | -0.006934 |
| 3 1 2 1 | 28 47 1 2 | 76 102 | (-) 38082 | 0.009453 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | 0.016255 |
| 3 1 2 1 | 22 48 1 2 | 70 103 | (-) 38186 | 0.011425 |
| 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | -0.009698 |
| 3 1 2 1 | 25 48 1 2 | 73 103 | (-) 38189 | 0.007709 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (+) 44887 | 0.007374 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | -0.009800 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (+) 44892 | -0.012352 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | 0.015155 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.024611 |
| 3 1 2 1 | 12 55 1 3 | 60 165 | (-) 44996 | 0.015911 |
| 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | -0.015150 |
| 3 1 2 1 | 15 55 1 3 | 63 165 | (-) 44999 | 0.011698 |
| 3 1 2 1 | 16 55 1 3 | 64 165 | (-) 45000 | 0.008565 |
| 2 1 3 1 | 12 13 1 2 | 91 68 | (-) 34357 | -0.007603 |
| 2 1 3 1 | 13 13 1 2 | 92 68 | (-) 34358 | -0.007896 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.024611 |
| 2 1 3 1 | 15 46 1 2 | 94 101 | (-) 37990 | 0.015911 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | 0.011315 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | -0.015150 |
| 2 1 3 1 | 18 46 1 2 | 97 101 | (+) 37993 | -0.008693 |
| 2 1 3 1 | 18 46 1 2 | 97 101 | (-) 37993 | 0.011698 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | (+) 37994 | -0.007659 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | (-) 37994 | 0.008565 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | 0.014197 |
| 2 1 3 1 | 22 48 1 2 | 101 103 | (-) 38217 | 0.011415 |
| 2 1 3 1 | 23 48 1 2 | 102 103 | (-) 38218 | -0.007929 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.029458 |
| 2 1 3 1 | 12 55 1 3 | 91 165 | (-) 45027 | 0.018031 |
| 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | -0.018568 |
| 2 1 3 1 | 15 55 1 3 | 94 165 | (-) 45030 | 0.015560 |
| 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | 0.010511 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | (+) 45167 | 0.016177 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | (-) 45167 | -0.021706 |
| 4 2 1 2 | 13 2 1 1 | 13 167 | (+) 45169 | 0.012021 |
| 4 2 1 2 | 13 2 1 1 | 13 167 | (-) 45169 | -0.009937 |
| 4 2 1 2 | 14 2 1 1 | 14 167 | (-) 45170 | -0.007280 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | (+) 45171 | -0.010525 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | (-) 45171 | 0.012923 |
| 4 2 1 2 | 2 2 2 1 | 18 167 | (+) 45174 | -0.008842 |
| 4 2 1 2 | 2 2 2 1 | 18 167 | (-) 45174 | 0.007101 |
| 4 2 1 2 | 9 6 2 1 | 25 171 | (-) 45621 | -0.007472 |
| 3 2 2 2 | 25 1 1 1 | 73 166 | (+) 45119 | -0.006934 |
| 3 2 2 2 | 25 1 1 1 | 73 166 | (-) 45119 | 0.009453 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | 0.014197 |
| 3 2 2 2 | 19 2 1 1 | 67 167 | (-) 45223 | 0.011415 |
| 3 2 2 2 | 20 2 1 1 | 68 167 | (-) 45224 | -0.007929 |
| 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | -0.011315 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | 0.016255 |
| 2 2 3 2 | 19 2 1 1 | 98 167 | (-) 45254 | 0.011425 |
| 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | -0.009698 |
| 2 2 3 2 | 22 2 1 1 | 101 167 | (-) 45257 | 0.007709 |
| 2 2 3 2 | 8 8 1 1 | 87 173 | (+) 45903 | 0.008693 |
| 2 2 3 2 | 15 10 1 1 | 94 175 | (+) 46130 | 0.007659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.197163
Printed all double excitations greater than 0.006714
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0166 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2167 %
Double Excitation Contribution (+/-): 0.7027 % / 5.0806 %
||T1||/||T2|| : 4.0362
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.592752 |
| 2 3 | 2 1 | 81 | | 0.321963 |
| 3 2 | 1 1 | 49 | | -0.592752 |
| 3 2 | 2 1 | 50 | | -0.321963 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.109550 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.070061 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.070061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.194131
Printed all double excitations greater than 0.048097
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= 0.457329
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.400038 10.885596
2 0.457364 12.445507
Converged root to diff. -0.000035 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.082123698678188
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.7421 %
Double Excitation Contribution (+/-): 1.2847 % / 72.9732 %
||T1||/||T2|| : 0.5888
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.310047 |
| 2 3 | 2 1 | 81 | | 0.170887 |
| 3 2 | 1 1 | 49 | | -0.310047 |
| 3 2 | 2 1 | 50 | | -0.170887 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.585094 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.384641 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.384641 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | 0.214570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.101473
Printed all double excitations greater than 0.172346
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1935 %
Double Excitation Contribution (+/-): 0.6699 % / 2.1366 %
||T1||/||T2|| : 5.8849
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.581527 |
| 2 3 | 2 1 | 81 | | 0.320643 |
| 3 2 | 1 1 | 49 | | 0.581527 |
| 3 2 | 2 1 | 50 | | 0.320643 |
| 4 1 | 1 3 | 33 | | 0.225549 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 2 1 1 3 | 95 63 | (-) 10263 | -0.006771 |
| 4 2 2 1 | 3 1 1 3 | 96 63 | (-) 10264 | -0.007870 |
| 4 2 2 1 | 4 1 1 3 | 97 63 | (-) 10265 | -0.014411 |
| 4 2 2 1 | 9 1 1 3 | 102 63 | (-) 10270 | 0.006945 |
| 4 2 2 1 | 2 2 1 3 | 95 64 | (-) 10427 | -0.007225 |
| 4 2 2 1 | 4 2 1 3 | 97 64 | (-) 10429 | -0.010218 |
| 4 2 2 1 | 6 2 1 3 | 99 64 | (-) 10431 | -0.006722 |
| 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | -0.012363 |
| 1 2 3 1 | 40 2 1 3 | 149 64 | (-) 10481 | -0.008742 |
| 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | 0.012363 |
| 3 1 1 2 | 2 1 3 1 | 64 94 | (-) 15316 | 0.008742 |
| 3 1 1 2 | 1 18 3 1 | 63 111 | (-) 18103 | 0.006771 |
| 3 1 1 2 | 2 18 3 1 | 64 111 | (-) 18104 | 0.007225 |
| 3 1 1 2 | 1 19 3 1 | 63 112 | (-) 18267 | 0.007870 |
| 3 1 1 2 | 1 20 3 1 | 63 113 | (-) 18431 | -0.014411 |
| 3 1 1 2 | 2 20 3 1 | 64 113 | (-) 18432 | -0.010218 |
| 3 1 1 2 | 2 22 3 1 | 64 115 | (-) 18760 | 0.006722 |
| 3 1 1 2 | 1 25 3 1 | 63 118 | (-) 19251 | 0.006945 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.008635 |
| 4 1 1 1 | 11 45 1 2 | 11 100 | (-) 37797 | -0.007760 |
| 4 1 1 1 | 7 46 1 2 | 7 101 | (+) 37903 | 0.017423 |
| 4 1 1 1 | 7 46 1 2 | 7 101 | (-) 37903 | -0.020210 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | 0.010488 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | -0.006876 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | 0.017857 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | -0.013214 |
| 4 1 1 1 | 10 46 1 2 | 10 101 | (-) 37906 | 0.010266 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | (+) 37907 | -0.014326 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | (-) 37907 | 0.016166 |
| 4 1 1 1 | 12 46 1 2 | 12 101 | (+) 37908 | 0.011583 |
| 4 1 1 1 | 12 46 1 2 | 12 101 | (-) 37908 | -0.008359 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | -0.013380 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | 0.011592 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | (+) 38130 | 0.016136 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | (-) 38130 | -0.021651 |
| 4 1 1 1 | 16 48 1 2 | 16 103 | (+) 38132 | 0.011993 |
| 4 1 1 1 | 16 48 1 2 | 16 103 | (-) 38132 | -0.009909 |
| 4 1 1 1 | 1 48 2 2 | 17 103 | (-) 38133 | 0.007263 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | (+) 38134 | -0.010507 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | (-) 38134 | 0.012903 |
| 4 1 1 1 | 5 48 2 2 | 21 103 | (+) 38137 | -0.008831 |
| 4 1 1 1 | 5 48 2 2 | 21 103 | (-) 38137 | 0.007090 |
| 4 1 1 1 | 12 52 2 2 | 28 107 | (-) 38584 | -0.007458 |
| 4 1 1 1 | 8 54 1 3 | 8 164 | (-) 44834 | -0.007760 |
| 4 1 1 1 | 4 55 1 3 | 4 165 | (+) 44940 | 0.017423 |
| 4 1 1 1 | 4 55 1 3 | 4 165 | (-) 44940 | -0.020210 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | 0.010488 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | -0.006876 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | 0.017857 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | -0.013214 |
| 4 1 1 1 | 7 55 1 3 | 7 165 | (-) 44943 | -0.010266 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | (+) 44944 | -0.014326 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | (-) 44944 | 0.016166 |
| 4 1 1 1 | 9 55 1 3 | 9 165 | (+) 44945 | 0.011583 |
| 4 1 1 1 | 9 55 1 3 | 9 165 | (-) 44945 | -0.008359 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | -0.013380 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | 0.011592 |
| 3 1 2 1 | 12 13 1 2 | 60 68 | (-) 34326 | -0.007584 |
| 3 1 2 1 | 13 13 1 2 | 61 68 | (-) 34327 | -0.007878 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (+) 37850 | 0.007355 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | -0.009783 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (+) 37855 | -0.012341 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | 0.015145 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.029354 |
| 3 1 2 1 | 15 46 1 2 | 63 101 | (-) 37959 | 0.017970 |
| 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | -0.018538 |
| 3 1 2 1 | 18 46 1 2 | 66 101 | (-) 37962 | 0.015547 |
| 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | 0.010504 |
| 3 1 2 1 | 28 47 1 2 | 76 102 | (+) 38082 | -0.006926 |
| 3 1 2 1 | 28 47 1 2 | 76 102 | (-) 38082 | 0.009446 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | 0.016193 |
| 3 1 2 1 | 22 48 1 2 | 70 103 | (-) 38186 | 0.011388 |
| 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | -0.009681 |
| 3 1 2 1 | 25 48 1 2 | 73 103 | (-) 38189 | 0.007702 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (+) 44887 | 0.007355 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | -0.009783 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (+) 44892 | -0.012341 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | 0.015145 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.024506 |
| 3 1 2 1 | 12 55 1 3 | 60 165 | (-) 44996 | 0.015848 |
| 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | -0.015122 |
| 3 1 2 1 | 15 55 1 3 | 63 165 | (-) 44999 | 0.011686 |
| 3 1 2 1 | 16 55 1 3 | 64 165 | (-) 45000 | 0.008559 |
| 2 1 3 1 | 12 13 1 2 | 91 68 | (-) 34357 | -0.007584 |
| 2 1 3 1 | 13 13 1 2 | 92 68 | (-) 34358 | -0.007878 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.024506 |
| 2 1 3 1 | 15 46 1 2 | 94 101 | (-) 37990 | 0.015848 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | 0.011288 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | -0.015122 |
| 2 1 3 1 | 18 46 1 2 | 97 101 | (+) 37993 | -0.008684 |
| 2 1 3 1 | 18 46 1 2 | 97 101 | (-) 37993 | 0.011686 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | (+) 37994 | -0.007654 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | (-) 37994 | 0.008559 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | 0.014137 |
| 2 1 3 1 | 22 48 1 2 | 101 103 | (-) 38217 | 0.011377 |
| 2 1 3 1 | 23 48 1 2 | 102 103 | (-) 38218 | -0.007914 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.029354 |
| 2 1 3 1 | 12 55 1 3 | 91 165 | (-) 45027 | 0.017970 |
| 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | -0.018538 |
| 2 1 3 1 | 15 55 1 3 | 94 165 | (-) 45030 | 0.015547 |
| 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | 0.010504 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | (+) 45167 | 0.016136 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | (-) 45167 | -0.021651 |
| 4 2 1 2 | 13 2 1 1 | 13 167 | (+) 45169 | 0.011993 |
| 4 2 1 2 | 13 2 1 1 | 13 167 | (-) 45169 | -0.009909 |
| 4 2 1 2 | 14 2 1 1 | 14 167 | (-) 45170 | -0.007263 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | (+) 45171 | -0.010507 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | (-) 45171 | 0.012903 |
| 4 2 1 2 | 2 2 2 1 | 18 167 | (+) 45174 | -0.008831 |
| 4 2 1 2 | 2 2 2 1 | 18 167 | (-) 45174 | 0.007090 |
| 4 2 1 2 | 9 6 2 1 | 25 171 | (-) 45621 | -0.007458 |
| 3 2 2 2 | 25 1 1 1 | 73 166 | (+) 45119 | -0.006926 |
| 3 2 2 2 | 25 1 1 1 | 73 166 | (-) 45119 | 0.009446 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | 0.014137 |
| 3 2 2 2 | 19 2 1 1 | 67 167 | (-) 45223 | 0.011377 |
| 3 2 2 2 | 20 2 1 1 | 68 167 | (-) 45224 | -0.007914 |
| 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | -0.011288 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | 0.016193 |
| 2 2 3 2 | 19 2 1 1 | 98 167 | (-) 45254 | 0.011388 |
| 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | -0.009681 |
| 2 2 3 2 | 22 2 1 1 | 101 167 | (-) 45257 | 0.007702 |
| 2 2 3 2 | 8 8 1 1 | 87 173 | (+) 45903 | 0.008684 |
| 2 2 3 2 | 15 10 1 1 | 94 175 | (+) 46130 | 0.007654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.197174
Printed all double excitations greater than 0.006701
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.400038
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.400713 10.903967
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.400713
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.400708 10.903822
Converged root to diff. 0.000005 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.138779572318001
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.0688 %
Double Excitation Contribution (+/-): 1.2704 % / 72.6608 %
||T1||/||T2|| : 0.5938
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.312000 |
| 2 3 | 2 1 | 81 | | 0.171984 |
| 3 2 | 1 1 | 49 | | -0.312000 |
| 3 2 | 2 1 | 50 | | -0.171984 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.583704 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.383953 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.383953 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | 0.214227 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.102115
Printed all double excitations greater than 0.171967
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -124.1656292963
Total MP2 energy: -124.5171234139
Total CC2 energy: -124.5218683086
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3258412 | 8.86659 | 71513.883 | 97.21 |
| ^1A1 | 2 | 0.3595262 | 9.78321 | 78906.887 | 97.33 |
| ^1A1 | 3 | 0.5084950 | 13.83685 | 111601.762 | 94.20 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2913839 | 7.92896 | 63951.382 | 99.43 |
| ^3A1 | 2 | 0.3283654 | 8.93528 | 72067.875 | 99.54 |
| ^3A1 | 3 | 0.4426582 | 12.04534 | 97152.240 | 98.32 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2425133 | 6.59912 | 53225.509 | 97.08 |
| ^1B1 | 2 | 0.3863898 | 10.51420 | 84802.764 | 96.87 |
| ^1B1 | 3 | 0.5647251 | 15.36695 | 123942.838 | 94.16 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1342517 | 3.65317 | 29464.837 | 99.70 |
| ^3B1 | 2 | 0.3720423 | 10.12379 | 81653.854 | 99.35 |
| ^3B1 | 3 | 0.5495284 | 14.95343 | 120607.551 | 98.01 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2425133 | 6.59912 | 53225.509 | 97.08 |
| ^1B2 | 2 | 0.3863898 | 10.51420 | 84802.764 | 96.87 |
| ^1B2 | 3 | 0.5647251 | 15.36695 | 123942.838 | 94.16 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1342517 | 3.65317 | 29464.837 | 99.70 |
| ^3B2 | 2 | 0.3720423 | 10.12379 | 81653.854 | 99.35 |
| ^3B2 | 3 | 0.5495284 | 14.95343 | 120607.551 | 98.01 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4698246 | 12.78458 | 103114.574 | 94.16 |
| ^1A2 | 2 | 0.4702857 | 12.79712 | 103215.779 | 93.58 |
| ^1A2 | 3 | 0.5090282 | 13.85136 | 111718.771 | 95.56 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4558029 | 12.40303 | 100037.179 | 98.21 |
| ^3A2 | 2 | 0.4691798 | 12.76703 | 102973.070 | 97.91 |
| ^3A2 | 3 | 0.5025541 | 13.67519 | 110297.878 | 99.39 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.1960270803
2 ^1A1 -124.1623420745
3 ^1A1 -124.0133732609
1 ^3A1 -124.2304843684
2 ^3A1 -124.1935029050
3 ^3A1 -124.0792101300
1 ^1B1 -124.2793550457
2 ^1B1 -124.1354784809
3 ^1B1 -123.9571431802
1 ^3B1 -124.3876166317
2 ^3B1 -124.1498259712
3 ^3B1 -123.9723398664
1 ^1B2 -124.2793550457
2 ^1B2 -124.1354784809
3 ^1B2 -123.9571431802
1 ^3B2 -124.3876166317
2 ^3B2 -124.1498259712
3 ^3B2 -123.9723398664
1 ^1A2 -124.0520437373
2 ^1A2 -124.0515826114
3 ^1A2 -124.0128401276
1 ^3A2 -124.0660653783
2 ^3A2 -124.0526884741
3 ^3A2 -124.0193141928
Total SCF energy: -124.1656292963
Total RSTAR energy: -124.5218683086
Total CCSD energy: -124.5261973322
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3283355 | 8.93446 | 72061.318 | 95.31 |
| ^1A1 | 2 | 0.3587480 | 9.76203 | 78736.079 | 93.95 |
| ^1A1 | 3 | 0.4987659 | 13.57211 | 109466.454 | 31.41 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2963106 | 8.06302 | 65032.649 | 99.05 |
| ^3A1 | 2 | 0.3332418 | 9.06797 | 73138.115 | 99.15 |
| ^3A1 | 3 | 0.4462213 | 12.14230 | 97934.254 | 98.23 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2428090 | 6.60717 | 53290.422 | 94.82 |
| ^1B1 | 2 | 0.3870883 | 10.53321 | 84956.060 | 93.50 |
| ^1B1 | 3 | 0.5659339 | 15.39985 | 124208.142 | 70.18 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1394228 | 3.79389 | 30599.762 | 99.49 |
| ^3B1 | 2 | 0.3749464 | 10.20281 | 82291.223 | 98.84 |
| ^3B1 | 3 | 0.5590246 | 15.21183 | 122691.721 | 98.13 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2428090 | 6.60717 | 53290.422 | 94.82 |
| ^1B2 | 2 | 0.3870883 | 10.53321 | 84956.060 | 93.50 |
| ^1B2 | 3 | 0.5659339 | 15.39985 | 124208.142 | 70.18 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1394228 | 3.79389 | 30599.762 | 99.49 |
| ^3B2 | 2 | 0.3749464 | 10.20281 | 82291.223 | 98.84 |
| ^3B2 | 3 | 0.5590246 | 15.21183 | 122691.721 | 98.13 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4292474 | 11.68042 | 94208.910 | 35.95 |
| ^1A2 | 2 | 0.4773130 | 12.98835 | 104758.089 | 93.85 |
| ^1A2 | 3 | 0.4849525 | 13.19623 | 106434.777 | 88.05 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4322267 | 11.76149 | 94862.787 | 51.61 |
| ^3A2 | 2 | 0.4614419 | 12.55647 | 101274.796 | 98.16 |
| ^3A2 | 3 | 0.4902008 | 13.33904 | 107586.636 | 90.28 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.1978618047
2 ^1A1 -124.1674493565
3 ^1A1 -124.0274314637
1 ^3A1 -124.2298867761
2 ^3A1 -124.1929555574
3 ^3A1 -124.0799760363
1 ^1B1 -124.2833883006
2 ^1B1 -124.1391090359
3 ^1B1 -123.9602633889
1 ^3B1 -124.3867745564
2 ^3B1 -124.1512509299
3 ^3B1 -123.9671727142
1 ^1B2 -124.2833883006
2 ^1B2 -124.1391090359
3 ^1B2 -123.9602633889
1 ^3B2 -124.3867745564
2 ^3B2 -124.1512509299
3 ^3B2 -123.9671727142
1 ^1A2 -124.0969499507
2 ^1A2 -124.0488843540
3 ^1A2 -124.0412448024
1 ^3A2 -124.0939706662
2 ^3A2 -124.0647554037
3 ^3A2 -124.0359965453
Total SCF energy: -124.1656292963
Total RSTAR energy: -124.5261973322
Total CC3 energy: -124.5394876801
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3221631 | 8.76650 | 70706.627 | 94.30 |
| ^1A1 | 2 | 0.3554710 | 9.67286 | 78016.864 | 92.79 |
| ^1A1 | 3 | 0.4696150 | 12.77887 | 103068.573 | 16.82 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2912594 | 7.92557 | 63924.039 | 98.81 |
| ^3A1 | 2 | 0.3309306 | 9.00508 | 72630.874 | 99.00 |
| ^3A1 | 3 | 0.4437177 | 12.07417 | 97384.767 | 97.32 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2408577 | 6.55407 | 52862.148 | 94.14 |
| ^1B1 | 2 | 0.3834495 | 10.43419 | 84157.447 | 92.33 |
| ^1B1 | 3 | 0.5478646 | 14.90815 | 120242.371 | 43.50 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1399315 | 3.80773 | 30711.407 | 99.40 |
| ^3B1 | 2 | 0.3712495 | 10.10221 | 81479.850 | 98.60 |
| ^3B1 | 3 | 0.5483720 | 14.92196 | 120353.737 | 73.67 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2408577 | 6.55407 | 52862.148 | 94.14 |
| ^1B2 | 2 | 0.3834495 | 10.43419 | 84157.447 | 92.33 |
| ^1B2 | 3 | 0.5478646 | 14.90815 | 120242.371 | 43.50 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1399315 | 3.80773 | 30711.407 | 99.40 |
| ^3B2 | 2 | 0.3712495 | 10.10221 | 81479.850 | 98.60 |
| ^3B2 | 3 | 0.5483720 | 14.92196 | 120353.737 | 73.67 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4050188 | 11.02112 | 88891.353 | 23.76 |
| ^1A2 | 2 | 0.4715058 | 12.83033 | 103483.565 | 90.64 |
| ^1A2 | 3 | 0.4777457 | 13.00012 | 104853.056 | 86.82 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4007081 | 10.90382 | 87945.263 | 26.07 |
| ^3A2 | 2 | 0.4573640 | 12.44551 | 100379.790 | 97.19 |
| ^3A2 | 3 | 0.4783525 | 13.01663 | 104986.231 | 94.22 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.2173245781
2 ^1A1 -124.1840166881
3 ^1A1 -124.0698727035
1 ^3A1 -124.2482283243
2 ^3A1 -124.2085570641
3 ^3A1 -124.0957700271
1 ^1B1 -124.2986300100
2 ^1B1 -124.1560381363
3 ^1B1 -123.9916231197
1 ^3B1 -124.3995562134
2 ^3B1 -124.1682381639
3 ^3B1 -123.9911156990
1 ^1B2 -124.2986300100
2 ^1B2 -124.1560381363
3 ^1B2 -123.9916231197
1 ^3B2 -124.3995562134
2 ^3B2 -124.1682381639
3 ^3B2 -123.9911156990
1 ^1A2 -124.1344688732
2 ^1A2 -124.0679818615
3 ^1A2 -124.0617420015
1 ^3A2 -124.1387795723
2 ^3A2 -124.0821236987
3 ^3A2 -124.0611352107
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 48864.375 12290.622
Date and time (Linux) : Wed Jan 22 16:07:42 2020
Host name : nazare034.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 13 hours 34 minutes 32 seconds
Total wall time used in DALTON: 3 hours 24 minutes 53 seconds
Date and time (Linux) : Wed Jan 22 16:07:42 2020
Host name : nazare034.cluster
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