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BSE-PES/Data/diatomics/BF/QZ-FC/bf_bf-22.out
Pierre-Francois Loos 6ff9ad3d11 revision
2020-03-20 00:05:50 +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 12:42:15 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 2.200
*******************************************************************
*********** 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 0.80714165 Isotope 1
5 : 0.00000000 0.00000000 -1.39285835 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 -1.3928583483
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.8071416517
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 : 1.164190 0.000000
Max interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr)
between atoms 2 and 1, "F " and "B ".
Min YX interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F B 1.164190
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 9.446954 0.000000 1.000000 0.000000
IC 9.446954 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 53496.50 MHz ( 1.784451 cm-1)
@ Nuclear repulsion energy : 20.454545454545 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 0.29998312 0.76248100 2.54336284
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 2.76 seconds
Total CPU time used in HERMIT: 2.96 seconds
Total wall time used in HERMIT: 1.00 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
-26.385446 -7.710694 -1.752730 -0.796291 -0.383444
-0.156495
Huckel EWMO eigenvalues for symmetry : 2
-0.779080 -0.260820
Huckel EWMO eigenvalues for symmetry : 3
-0.779080 -0.260820
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 12:42:16 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 0.92 seconds
WALL time used in FORMSUP is 0.52 seconds
@ 1 -123.930976414 2.22D+00 -1.24D+02 5 1 1 0
Virial theorem: -V/T = 1.997133
@ MULPOP B 0.24; F -0.24;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -124.143286252 4.55D-01 -2.12D-01 5 1 1 0
Virial theorem: -V/T = 1.995991
@ MULPOP B 0.06; F -0.06;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -124.156611701 1.10D-01 -1.33D-02 5 1 1 0
Virial theorem: -V/T = 1.998280
@ MULPOP B 0.04; F -0.04;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -124.158010503 4.08D-02 -1.40D-03 5 1 1 0
Virial theorem: -V/T = 1.997549
@ MULPOP B 0.05; F -0.05;
-----------------------------------------------------------------------------
@ 5 -124.158129752 1.50D-02 -1.19D-04 5 1 1 0
Virial theorem: -V/T = 1.998092
@ MULPOP B 0.04; F -0.04;
-----------------------------------------------------------------------------
@ 6 -124.158143373 2.61D-03 -1.36D-05 5 1 1 0
Virial theorem: -V/T = 1.997916
@ MULPOP B 0.05; F -0.05;
-----------------------------------------------------------------------------
@ 7 -124.158143847 2.33D-04 -4.74D-07 5 1 1 0
Virial theorem: -V/T = 1.997936
@ MULPOP B 0.05; F -0.05;
-----------------------------------------------------------------------------
@ 8 -124.158143854 3.94D-05 -6.76D-09 5 1 1 0
Virial theorem: -V/T = 1.997935
@ MULPOP B 0.05; F -0.05;
-----------------------------------------------------------------------------
@ 9 -124.158143854 5.81D-06 -2.80D-10 5 1 1 0
Virial theorem: -V/T = 1.997935
@ MULPOP B 0.05; F -0.05;
-----------------------------------------------------------------------------
@ 10 -124.158143854 1.15D-06 -7.53D-12 5 1 1 0
Virial theorem: -V/T = 1.997935
@ MULPOP B 0.05; F -0.05;
-----------------------------------------------------------------------------
@ 11 -124.158143854 3.11D-07 -1.42D-13 5 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -124.158143853853 3.11D-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 -26.39949841 -7.68321199 -1.75472930 -0.89663957 -0.39262324
0.11473905 0.15705265 0.35843928 0.37337964 0.46889127
0.53964202 0.63245481 0.89862293 1.06294793 1.16638330
1.18554953 1.18939857 1.35198851 1.47583616 1.93491760
1.96276129 2.19442205 2.40207328 2.41384532 2.72024334
2 B1 -0.78574865 0.08866243 0.23666513 0.44856503 0.64714150
0.74276201 1.18917262 1.21761624 1.46196589 1.53189248
2.09872214 2.48651135 2.75617048 3.33755160 3.80928116
3.94243491 4.07815894 4.54844732 4.73695166 5.06048926
5.30826274
3 B2 -0.78574865 0.08866243 0.23666513 0.44856503 0.64714150
0.74276201 1.18917262 1.21761624 1.46196589 1.53189248
2.09872214 2.48651135 2.75617048 3.33755160 3.80928116
3.94243491 4.07815894 4.54844732 4.73695166 5.06048926
5.30826274
4 A2 0.37337964 1.06294793 1.18939857 1.93491760 2.41384532
3.39648267 3.67335516 3.86471061 5.04987536 5.42026863
5.78134473 11.85592803 12.22735316 14.92059783 15.68574300
31.44286943
E(LUMO) : 0.08866243 au (symmetry 3)
- E(HOMO) : -0.39262324 au (symmetry 1)
------------------------------------------
gap : 0.48128567 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 2.000 0.885
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -124.158143853853
@ Nuclear repulsion: 20.454545454545
@ Electronic energy: -144.612689308399
@ Final gradient norm: 0.000000311403
Date and time (Linux) : Wed Jan 22 12:42:17 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 0.0000 1.0014 -0.0168 0.0076 -0.0022 -0.1025 0.1075
2 B :s 0.0003 0.0110 0.2777 -0.4627 0.7385 -0.6251 0.7556
3 B :s -0.0008 -0.0064 0.0197 -0.0815 -0.1008 -3.5432 3.5456
4 B :s 0.0003 0.0032 -0.1391 0.2497 0.1482 3.0059 -4.7693
5 B :s -0.0000 -0.0034 -0.0728 0.1504 0.2601 6.8483 -5.1827
6 B :pz 0.0005 0.0294 0.2836 -0.4115 -0.5810 0.2430 -0.0627
7 B :pz -0.0012 -0.0175 -0.0121 -0.0278 0.0065 0.2113 0.6831
8 B :pz 0.0003 -0.0163 -0.1373 0.2429 0.0670 -2.0775 -3.1605
9 B :pz -0.0001 -0.0075 -0.0698 0.1103 0.0903 0.9190 1.5678
10 B :dxx 0.0000 -0.0003 -0.0061 0.0079 0.0070 0.1397 -0.1507
11 B :dyy 0.0000 -0.0003 -0.0061 0.0079 0.0070 0.1397 -0.1507
12 B :dzz -0.0001 -0.0002 0.0117 -0.0103 -0.0032 0.1440 -0.1391
13 B :dxx -0.0001 -0.0023 -0.0003 -0.0090 -0.0198 -1.1314 1.2224
14 B :dyy -0.0001 -0.0023 -0.0003 -0.0090 -0.0198 -1.1314 1.2224
15 B :dzz -0.0003 -0.0031 0.0131 -0.0522 -0.0442 -1.3222 1.1561
16 B :dxx -0.0000 -0.0004 -0.0018 -0.0049 -0.0184 -1.2638 1.1035
17 B :dyy -0.0000 -0.0004 -0.0018 -0.0049 -0.0184 -1.2638 1.1035
18 B :dzz 0.0000 -0.0006 0.0017 -0.0026 -0.0355 -1.4240 1.0918
19 B :fxxz 0.0000 0.0004 -0.0021 0.0031 0.0016 0.0101 0.0164
20 B :fyyz 0.0000 0.0004 -0.0021 0.0031 0.0016 0.0101 0.0164
21 B :fzzz 0.0000 0.0004 0.0043 -0.0048 -0.0011 -0.0016 0.0185
22 B :fxxz -0.0001 0.0003 0.0010 -0.0086 0.0019 0.1522 0.2974
23 B :fyyz -0.0001 0.0003 0.0010 -0.0086 0.0019 0.1522 0.2974
24 B :fzzz -0.0001 0.0000 0.0049 -0.0140 0.0000 0.1225 0.3062
25 B :g500 0.0000 0.0000 -0.0004 0.0006 0.0012 0.0450 -0.0515
26 B :g500 0.0000 0.0001 -0.0008 0.0012 0.0024 0.0901 -0.1029
27 B :g500 -0.0000 -0.0000 -0.0009 0.0033 0.0028 0.1017 -0.0961
28 B :g500 0.0000 0.0000 -0.0004 0.0006 0.0012 0.0450 -0.0515
29 B :g500 -0.0000 -0.0000 -0.0009 0.0033 0.0028 0.1017 -0.0961
30 B :g500 0.0000 -0.0000 0.0011 0.0005 0.0008 0.0525 -0.0438
31 F :s 1.0018 -0.0004 -0.0094 0.0001 -0.0002 0.0039 -0.0036
32 F :s 0.0074 0.0030 0.9093 0.2440 -0.1033 -0.1106 -0.1094
33 F :s 0.0003 -0.0000 0.0117 0.0038 -0.0056 -0.0931 0.0204
34 F :s -0.0023 0.0018 -0.0385 0.0583 0.0035 -0.0630 -0.1566
35 F :s -0.0035 0.0021 -0.0625 0.0891 0.0036 1.3199 0.1926
36 F :pz -0.0052 -0.0032 -0.1336 0.8909 0.1721 -0.0798 0.0374
37 F :pz 0.0031 0.0014 -0.0057 0.0135 0.0043 -0.0256 -0.1015
38 F :pz 0.0004 -0.0092 0.0326 -0.1062 -0.0188 0.1149 0.4464
39 F :pz 0.0012 -0.0000 0.0229 -0.0571 -0.0021 -0.5154 -0.2563
46 F :dxx 0.0003 0.0001 0.0042 0.0099 -0.0007 -0.0851 -0.0116
47 F :dyy 0.0003 0.0001 0.0042 0.0099 -0.0007 -0.0851 -0.0116
48 F :dzz 0.0006 0.0017 0.0075 0.0054 -0.0001 -0.0382 -0.0168
52 F :fxxz 0.0001 0.0009 -0.0014 0.0067 0.0005 -0.0182 -0.0445
53 F :fyyz 0.0001 0.0009 -0.0014 0.0067 0.0005 -0.0182 -0.0445
54 F :fzzz 0.0001 0.0005 -0.0027 0.0081 0.0014 -0.0249 -0.0408
Orbital 8 9 10 11 12 13 14
1 B :s 0.1722 0.0000 -0.0849 -0.2910 0.0047 -0.1640 -0.0000
2 B :s 0.6304 -0.0000 -0.2391 -0.7193 -0.0017 -0.6597 -0.0000
3 B :s 4.9770 -0.0000 -3.8185 -10.2794 1.3490 -6.1013 0.0000
4 B :s -12.2552 -0.0000 -1.6245 19.6511 2.1649 11.6923 -0.0000
5 B :s -3.7591 0.0000 6.5178 7.3449 -2.1597 3.4644 -0.0000
6 B :pz 0.0448 0.0000 -0.1888 -0.2433 0.5990 1.1539 -0.0000
7 B :pz -1.3732 0.0000 0.4710 -0.8821 3.0003 1.6147 -0.0000
8 B :pz 1.1967 -0.0000 -9.0716 6.2027 -7.6002 -5.9859 0.0000
9 B :pz -0.5909 0.0000 1.1307 -1.1656 -0.1422 0.7471 -0.0000
10 B :dxx -0.2224 0.1318 0.1183 0.4613 0.0400 0.2051 -0.3274
11 B :dyy -0.2224 -0.1318 0.1183 0.4613 0.0400 0.2051 0.3274
12 B :dzz -0.1902 0.0000 0.1918 0.3245 -0.2361 0.2700 -0.0000
13 B :dxx 1.8253 -0.7565 -1.0293 -3.6047 -0.1719 -1.6580 2.2706
14 B :dyy 1.8253 0.7565 -1.0293 -3.6047 -0.1719 -1.6580 -2.2706
15 B :dzz 0.9897 -0.0000 -2.0753 -2.8669 2.2447 -2.5079 0.0000
16 B :dxx 1.5397 0.6627 -1.2590 -2.4212 0.6247 -1.3749 -0.5506
17 B :dyy 1.5397 -0.6627 -1.2590 -2.4212 0.6247 -1.3749 0.5506
18 B :dzz 0.1391 -0.0000 -2.9218 -2.4282 -0.5236 -0.4354 0.0000
19 B :fxxz -0.0235 -0.0013 0.0181 -0.0196 0.0316 0.0569 -0.0163
20 B :fyyz -0.0235 0.0013 0.0181 -0.0196 0.0316 0.0569 0.0163
21 B :fzzz -0.0486 0.0000 -0.0182 -0.0236 0.0725 0.0296 -0.0000
22 B :fxxz -0.3708 0.0152 0.4771 -0.4339 1.0308 0.7745 0.1707
23 B :fyyz -0.3708 -0.0152 0.4771 -0.4339 1.0308 0.7745 -0.1707
24 B :fzzz -0.6169 0.0000 0.2390 -0.4091 1.1559 0.8725 -0.0000
25 B :g500 -0.0744 0.0632 0.0371 0.1548 0.0248 0.0558 -0.1731
26 B :g500 -0.1488 0.0000 0.0742 0.3097 0.0496 0.1115 -0.0000
27 B :g500 -0.1076 0.0639 0.1356 0.2506 -0.1145 0.1743 -0.1695
28 B :g500 -0.0744 -0.0632 0.0371 0.1548 0.0248 0.0558 0.1731
29 B :g500 -0.1076 -0.0639 0.1356 0.2506 -0.1145 0.1743 0.1695
30 B :g500 -0.0531 0.0000 0.0739 0.0966 -0.1290 0.1243 -0.0000
31 F :s 0.0215 0.0000 0.0466 -0.0000 0.0226 -0.0317 0.0000
32 F :s 0.0608 -0.0000 0.4643 -0.1552 0.0239 -0.1899 0.0000
33 F :s -0.3379 -0.0000 -0.6653 0.0258 -0.1695 0.3199 0.0000
34 F :s -0.0822 -0.0000 -0.6199 0.4103 -0.6161 0.2255 -0.0000
35 F :s 6.9599 0.0000 12.1946 -3.3179 -1.1508 -3.9196 -0.0000
36 F :pz 0.1831 0.0000 -0.0092 0.1414 -0.0364 0.5171 -0.0000
37 F :pz 0.1787 -0.0000 0.0360 0.1870 -0.0355 -0.3783 0.0000
38 F :pz -0.9134 -0.0000 -0.3121 -0.8099 -0.0097 1.8791 0.0000
39 F :pz -1.8734 -0.0000 -2.8868 1.7637 3.3333 -0.5029 0.0000
40 F :dxx -0.0090 0.0009 -0.0169 -0.0010 -0.0080 0.0104 0.0038
41 F :dyy -0.0090 -0.0009 -0.0169 -0.0010 -0.0080 0.0104 -0.0038
42 F :dzz -0.0060 -0.0000 -0.0130 0.0001 -0.0089 0.0109 0.0000
43 F :dxx -0.0197 0.0025 -0.0471 0.0009 -0.0199 0.0206 0.0065
44 F :dyy -0.0197 -0.0025 -0.0471 0.0009 -0.0199 0.0206 -0.0065
45 F :dzz -0.0423 -0.0000 -0.0609 0.0084 0.0123 0.0274 0.0000
46 F :dxx -0.2879 0.0083 -0.6587 0.1073 -0.1994 0.2446 0.0488
47 F :dyy -0.2879 -0.0083 -0.6587 0.1073 -0.1994 0.2446 -0.0488
48 F :dzz -0.1572 -0.0000 -0.4406 0.0780 -0.3906 0.3622 0.0000
52 F :fxxz 0.0662 0.0001 -0.0063 0.0844 0.0136 -0.1820 0.0010
53 F :fyyz 0.0662 -0.0001 -0.0063 0.0844 0.0136 -0.1820 -0.0010
54 F :fzzz 0.0506 0.0000 -0.0284 0.0849 0.0532 -0.1965 -0.0000
56 F :g500 -0.0076 -0.0000 -0.0133 -0.0005 -0.0046 0.0083 0.0000
57 F :g500 -0.0060 -0.0000 -0.0123 0.0009 -0.0034 0.0060 0.0006
59 F :g500 -0.0060 0.0000 -0.0123 0.0009 -0.0034 0.0060 -0.0006
Orbital 15
1 B :s -0.7118
2 B :s -4.1489
3 B :s -21.9227
4 B :s 44.9275
5 B :s 8.8735
6 B :pz -0.4396
7 B :pz 0.6913
8 B :pz 2.2613
9 B :pz -0.1911
10 B :dxx 0.9951
11 B :dyy 0.9951
12 B :dzz 0.6933
13 B :dxx -7.9845
14 B :dyy -7.9845
15 B :dzz -5.6624
16 B :dxx -3.3961
17 B :dyy -3.3961
18 B :dzz -3.0887
21 B :fzzz 0.0171
22 B :fxxz 0.1473
23 B :fyyz 0.1473
24 B :fzzz 0.3620
25 B :g500 0.3408
26 B :g500 0.6816
27 B :g500 0.5274
28 B :g500 0.3408
29 B :g500 0.5274
30 B :g500 0.1966
32 F :s 0.1223
33 F :s 0.1975
34 F :s 0.6104
35 F :s -7.9286
36 F :pz -0.2234
37 F :pz -0.0129
38 F :pz 0.0734
39 F :pz 2.6073
43 F :dxx 0.0165
44 F :dyy 0.0165
45 F :dzz 0.0213
46 F :dxx 0.2893
47 F :dyy 0.2893
48 F :dzz 0.1197
54 F :fzzz 0.0108
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :px -0.2784 -0.4783 -0.6508 -0.0947 -1.2319 0.6292 -0.0333
2 B :px 0.0000 -0.3368 0.9391 0.4672 -2.2027 1.2899 -0.0164
3 B :px 0.1182 1.6422 -4.5435 -2.3549 9.3137 -6.5994 0.4702
4 B :px 0.0578 -1.0810 1.6791 0.3093 -1.1532 0.1207 0.1404
5 B :dxz -0.0145 0.0154 0.0512 -0.3021 0.0155 0.1473 0.6984
6 B :dxz -0.0436 -0.0675 -0.2853 1.7782 -0.3193 -1.1548 -4.6911
7 B :dxz -0.0075 0.0119 0.1880 -1.7711 -0.4713 -1.1482 1.5570
8 B :fxxx 0.0004 -0.0105 0.0220 0.0076 -0.0505 0.0239 0.0057
9 B :fxyy 0.0004 -0.0105 0.0220 0.0076 -0.0505 0.0239 0.0057
10 B :fxzz -0.0067 -0.0104 0.0270 0.0083 -0.0655 0.0074 0.0229
11 B :fxxx -0.0038 -0.1706 0.4347 0.2186 -1.0074 0.6041 -0.0281
12 B :fxyy -0.0038 -0.1706 0.4347 0.2186 -1.0074 0.6041 -0.0281
13 B :fxzz -0.0124 -0.1742 0.4519 0.1559 -1.1276 0.3711 0.2189
14 B :g500 0.0015 0.0061 0.0239 -0.1469 0.0203 0.0896 0.3542
15 B :g500 0.0015 0.0061 0.0239 -0.1469 0.0203 0.0896 0.3542
16 B :g500 -0.0006 0.0043 0.0271 -0.1539 0.0001 0.0575 0.3914
17 F :px -0.9239 0.2666 0.1801 0.2956 -0.0402 -0.3220 0.3758
18 F :px 0.0024 0.0140 0.0312 0.0380 0.1371 0.6439 -0.2914
19 F :px 0.0080 -0.0716 -0.1321 -0.1057 -0.6844 -2.9780 1.2903
20 F :px 0.0184 0.1634 0.1561 0.7048 1.0976 3.3809 -1.4348
22 F :dxz 0.0046 0.0017 0.0052 0.0028 0.0077 -0.0009 0.0159
23 F :dxz 0.0146 -0.0106 0.0372 -0.0377 -0.1037 -0.2182 0.2537
24 F :fxxx -0.0003 0.0008 0.0005 0.0003 0.0052 0.0151 -0.0055
25 F :fxyy -0.0003 0.0008 0.0005 0.0003 0.0052 0.0151 -0.0055
26 F :fxzz -0.0009 0.0006 0.0004 -0.0016 0.0031 0.0126 -0.0010
27 F :fxxx -0.0009 0.0092 0.0141 0.0093 0.0771 0.3099 -0.1223
28 F :fxyy -0.0009 0.0092 0.0141 0.0093 0.0771 0.3099 -0.1223
29 F :fxzz -0.0042 0.0103 0.0089 0.0235 0.0868 0.3318 -0.1604
Orbital 8 9 10 11
1 B :px 0.0000 -0.0075 1.0443 -0.4648
2 B :px -0.0000 0.2084 -2.2389 -0.0910
3 B :px -0.0000 1.0143 10.2369 -1.1210
4 B :px -0.0000 0.0353 -1.2479 -0.0307
5 B :dxz -0.0000 -0.2548 0.1406 0.7660
6 B :dxz 0.0000 2.3571 -0.9236 -4.2193
7 B :dxz -0.0000 0.7191 0.1144 -0.3294
8 B :fxxx 0.0264 0.0175 -0.0724 -0.0022
9 B :fxyy -0.0793 0.0175 -0.0724 -0.0022
10 B :fxzz 0.0000 0.0208 -0.1041 -0.0566
11 B :fxxx -0.2177 -0.2510 -1.4950 0.1280
12 B :fxyy 0.6530 -0.2510 -1.4950 0.1280
13 B :fxzz 0.0000 1.3809 -1.6214 -0.4288
14 B :g500 -0.0027 -0.1595 0.0694 0.3819
15 B :g500 0.0081 -0.1595 0.0694 0.3819
16 B :g500 -0.0000 -0.0345 0.0365 0.2922
17 F :px -0.0000 -0.2961 0.1155 0.5833
18 F :px 0.0000 1.0112 -0.2483 1.1155
19 F :px -0.0000 -4.3798 1.0389 -4.8372
20 F :px 0.0000 -1.3193 -0.0818 2.3590
21 F :dxz -0.0000 -0.0130 -0.0000 -0.0055
22 F :dxz 0.0000 -0.0016 -0.0085 -0.0986
23 F :dxz 0.0000 0.6602 -0.2554 -1.2923
24 F :fxxx -0.0003 0.0052 -0.0004 0.0281
25 F :fxyy 0.0009 0.0052 -0.0004 0.0281
26 F :fxzz 0.0000 0.0140 -0.0013 0.0246
27 F :fxxx 0.0002 0.3924 -0.0897 0.5560
28 F :fxyy -0.0005 0.3924 -0.0897 0.5560
29 F :fxzz 0.0000 0.3101 -0.0611 0.6131
30 F :g500 -0.0001 -0.0071 0.0037 0.0195
31 F :g500 0.0003 -0.0071 0.0037 0.0195
32 F :g500 -0.0000 -0.0044 0.0006 0.0124
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :py -0.2784 -0.4783 -0.6508 -0.0947 -1.2319 0.6292 -0.0333
2 B :py 0.0000 -0.3368 0.9391 0.4672 -2.2027 1.2899 -0.0164
3 B :py 0.1182 1.6422 -4.5435 -2.3549 9.3137 -6.5994 0.4702
4 B :py 0.0578 -1.0810 1.6791 0.3093 -1.1532 0.1207 0.1404
5 B :dyz -0.0145 0.0154 0.0512 -0.3021 0.0155 0.1473 0.6984
6 B :dyz -0.0436 -0.0675 -0.2853 1.7782 -0.3193 -1.1548 -4.6911
7 B :dyz -0.0075 0.0119 0.1880 -1.7711 -0.4713 -1.1482 1.5570
8 B :fxxy 0.0004 -0.0105 0.0220 0.0076 -0.0505 0.0239 0.0057
9 B :fyyy 0.0004 -0.0105 0.0220 0.0076 -0.0505 0.0239 0.0057
10 B :fyzz -0.0067 -0.0104 0.0270 0.0083 -0.0655 0.0074 0.0229
11 B :fxxy -0.0038 -0.1706 0.4347 0.2186 -1.0074 0.6041 -0.0281
12 B :fyyy -0.0038 -0.1706 0.4347 0.2186 -1.0074 0.6041 -0.0281
13 B :fyzz -0.0124 -0.1742 0.4519 0.1559 -1.1276 0.3711 0.2189
14 B :g500 0.0015 0.0061 0.0239 -0.1469 0.0203 0.0896 0.3542
15 B :g500 0.0015 0.0061 0.0239 -0.1469 0.0203 0.0896 0.3542
16 B :g500 -0.0006 0.0043 0.0271 -0.1539 0.0001 0.0575 0.3914
17 F :py -0.9239 0.2666 0.1801 0.2956 -0.0402 -0.3220 0.3758
18 F :py 0.0024 0.0140 0.0312 0.0380 0.1371 0.6439 -0.2914
19 F :py 0.0080 -0.0716 -0.1321 -0.1057 -0.6844 -2.9780 1.2903
20 F :py 0.0184 0.1634 0.1561 0.7048 1.0976 3.3809 -1.4348
22 F :dyz 0.0046 0.0017 0.0052 0.0028 0.0077 -0.0009 0.0159
23 F :dyz 0.0146 -0.0106 0.0372 -0.0377 -0.1037 -0.2182 0.2537
24 F :fxxy -0.0003 0.0008 0.0005 0.0003 0.0052 0.0151 -0.0055
25 F :fyyy -0.0003 0.0008 0.0005 0.0003 0.0052 0.0151 -0.0055
26 F :fyzz -0.0009 0.0006 0.0004 -0.0016 0.0031 0.0126 -0.0010
27 F :fxxy -0.0009 0.0092 0.0141 0.0093 0.0771 0.3099 -0.1223
28 F :fyyy -0.0009 0.0092 0.0141 0.0093 0.0771 0.3099 -0.1223
29 F :fyzz -0.0042 0.0103 0.0089 0.0235 0.0868 0.3318 -0.1604
Orbital 8 9 10 11
1 B :py -0.0000 -0.0075 1.0443 -0.4648
2 B :py 0.0000 0.2084 -2.2389 -0.0910
3 B :py -0.0000 1.0143 10.2369 -1.1210
4 B :py 0.0000 0.0353 -1.2479 -0.0307
5 B :dyz -0.0000 -0.2548 0.1406 0.7660
6 B :dyz 0.0000 2.3571 -0.9236 -4.2193
7 B :dyz -0.0000 0.7191 0.1144 -0.3294
8 B :fxxy -0.0793 0.0175 -0.0724 -0.0022
9 B :fyyy 0.0264 0.0175 -0.0724 -0.0022
10 B :fyzz -0.0000 0.0208 -0.1041 -0.0566
11 B :fxxy 0.6530 -0.2510 -1.4950 0.1280
12 B :fyyy -0.2177 -0.2510 -1.4950 0.1280
13 B :fyzz 0.0000 1.3809 -1.6214 -0.4288
14 B :g500 0.0081 -0.1595 0.0694 0.3819
15 B :g500 -0.0027 -0.1595 0.0694 0.3819
16 B :g500 -0.0000 -0.0345 0.0365 0.2922
17 F :py -0.0000 -0.2961 0.1155 0.5833
18 F :py 0.0000 1.0112 -0.2483 1.1155
19 F :py -0.0000 -4.3798 1.0389 -4.8372
20 F :py 0.0000 -1.3193 -0.0818 2.3590
21 F :dyz -0.0000 -0.0130 -0.0000 -0.0055
22 F :dyz 0.0000 -0.0016 -0.0085 -0.0986
23 F :dyz 0.0000 0.6602 -0.2554 -1.2923
24 F :fxxy 0.0009 0.0052 -0.0004 0.0281
25 F :fyyy -0.0003 0.0052 -0.0004 0.0281
26 F :fyzz 0.0000 0.0140 -0.0013 0.0246
27 F :fxxy -0.0005 0.3924 -0.0897 0.5560
28 F :fyyy 0.0002 0.3924 -0.0897 0.5560
29 F :fyzz 0.0000 0.3101 -0.0611 0.6131
30 F :g500 0.0003 -0.0071 0.0037 0.0195
31 F :g500 -0.0001 -0.0071 0.0037 0.0195
32 F :g500 -0.0000 -0.0044 0.0006 0.0124
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :dxy 0.2636 -0.6549 0.2819 0.1796 -1.6027 0.0000 0.1439
2 B :dxy -1.5130 4.5412 -1.9703 -1.1855 7.0121 0.0000 -0.7136
3 B :dxy 1.3253 -1.1012 0.4011 0.0090 -0.8547 0.0000 0.0063
4 B :fxyz -0.0025 -0.0325 -0.1079 0.0518 -0.0376 0.0000 -0.4981
5 B :fxyz 0.0304 0.3414 0.9308 -0.8020 0.0242 -0.0000 -0.0128
6 B :g500 0.1265 -0.3463 0.1469 0.0830 -0.7291 -0.2886 0.1602
7 B :g500 0.1265 -0.3463 0.1469 0.0830 -0.7291 0.2886 0.1602
8 B :g500 0.1277 -0.3390 0.1741 0.0671 -0.7367 0.0000 -0.5157
9 F :dxy 0.0018 0.0075 0.0078 0.0012 -0.0007 -0.0000 -0.0218
10 F :dxy 0.0050 0.0131 0.0112 0.1249 -0.0058 -0.0000 0.0102
11 F :dxy 0.0165 0.0976 0.0890 1.3194 -0.0015 -0.0000 0.6235
12 F :fxyz -0.0003 -0.0032 -0.0063 0.0025 0.0003 0.0000 -0.0110
13 F :fxyz 0.0003 0.0021 0.0341 -0.0093 0.0127 0.0000 0.2016
14 F :g500 0.0003 -0.0004 -0.0007 -0.0271 -0.0007 -0.0009 -0.0210
15 F :g500 0.0003 -0.0004 -0.0007 -0.0271 -0.0007 0.0009 -0.0210
16 F :g500 -0.0000 0.0012 -0.0006 -0.0255 -0.0001 0.0000 -0.0019
Orbital 8 9 10
1 B :dxy 0.0014 0.3558 0.0113
2 B :dxy 0.0734 5.3211 -1.4475
3 B :dxy 0.0195 -0.5021 0.0630
4 B :fxyz -0.9274 0.0653 0.3447
5 B :fxyz 0.6695 -0.0341 -0.2417
6 B :g500 -0.0651 -0.6804 0.1523
7 B :g500 -0.0651 -0.6804 0.1523
8 B :g500 0.4771 -0.6407 0.3148
9 F :dxy -0.0072 -0.0340 -0.2211
10 F :dxy -0.0289 -0.0111 0.0056
11 F :dxy -0.3990 0.1003 0.6803
12 F :fxyz -0.0217 -0.0042 -0.0196
13 F :fxyz 0.2269 0.0563 0.2713
14 F :g500 -0.0035 -0.0227 -0.1400
15 F :g500 -0.0035 -0.0227 -0.1400
16 F :g500 -0.0180 -0.0142 -0.1406
Total CPU time used in SIRIUS : 2.06 seconds
Total wall time used in SIRIUS : 0.91 seconds
Date and time (Linux) : Wed Jan 22 12:42:17 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 -26.3995
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.6832
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 : -124.5075311248649683
Iter. 1: Coupled cluster CC2 energy : -124.5073697761752385
Iter. 2: Coupled cluster CC2 energy : -124.5108654648474698
Iter. 3: Coupled cluster CC2 energy : -124.5118465743465492
Iter. 4: Coupled cluster CC2 energy : -124.5117590794891953
Iter. 5: Coupled cluster CC2 energy : -124.5117580779362214
Iter. 6: Coupled cluster CC2 energy : -124.5117661971981988
Iter. 7: Coupled cluster CC2 energy : -124.5117668724414699
Iter. 8: Coupled cluster CC2 energy : -124.5117667332909548
Iter. 9: Coupled cluster CC2 energy : -124.5117667485245505
Iter. 10: Coupled cluster CC2 energy : -124.5117667659330323
Iter. 11: Coupled cluster CC2 energy : -124.5117667692496752
CC2 energy converged to within 0.10D-07 is -124.511766769250
Final 2-norm of the CC vector function: 1.84506236D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1581438539
Total MP2 energy: -124.5075311249
Total CC2 energy: -124.5117667692
+--------------------------------------------+
! 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 0.3197585885 8.7010738067
2 0.3568556047 9.7105349674
3 0.5174984255 14.0818484854
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.192008180726731
@@ 1 2 -124.154911164533871
@@ 1 3 -123.994268343710090
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2309 %
Double Excitation Contribution : 2.7691 %
||T1||/||T2|| : 5.9256
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 | | 0.935764 |
| 1 1 | 2 3 | 112 | | 0.263245 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.080174 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.038130 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | 0.047453 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.034772 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.034772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.197211
Printed all double excitations greater than 0.033281
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3957 %
Double Excitation Contribution : 2.6043 %
||T1||/||T2|| : 6.1154
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 | | -0.284579 |
| 1 1 | 2 3 | 112 | | 0.935874 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.072696 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.067594 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | 0.038584 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | 0.035483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.197379
Printed all double excitations greater than 0.032276
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6198 %
Double Excitation Contribution : 3.3802 %
||T1||/||T2|| : 5.3464
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 | | 0.899471 |
| 2 2 | 1 1 | 166 | | 0.219018 |
| 3 3 | 1 1 | 197 | | 0.219018 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.042176 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | 0.048378 |
| 1 1 1 1 | 5 3 3 3 | 115 113 | 6668 | 0.037013 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.196591
Printed all double excitations greater than 0.036771
--------------------------
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 0.2867747939 7.8035390988
2 0.3253027152 8.8519371690
3 0.4700577927 12.7909231972
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.224991975339151
@@ 1 2 -124.186464054007004
@@ 1 3 -124.041708976580296
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4413 %
Double Excitation Contribution (+/-): 0.1232 % / 0.4355 %
||T1||/||T2|| : 13.3415
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 | | 0.944670 |
| 1 1 | 3 3 | 113 | | 0.244013 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.021691 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | -0.019424 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | 0.017822 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.017152 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.015062 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.015062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.199441
Printed all double excitations greater than 0.014949
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5436 %
Double Excitation Contribution (+/-): 0.0710 % / 0.3854 %
||T1||/||T2|| : 14.7684
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 | | 0.969304 |
| 1 1 | 6 3 | 116 | | 0.204767 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.029385 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.015642 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | 0.014526 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.019774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.199543
Printed all double excitations greater than 0.013511
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5961 %
Double Excitation Contribution (+/-): 0.6356 % / 0.7684 %
||T1||/||T2|| : 8.3802
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 | | -0.368760 |
| 2 2 | 1 1 | 166 | | -0.535433 |
| 2 2 | 2 1 | 167 | | -0.316303 |
| 3 3 | 1 1 | 197 | | -0.535433 |
| 3 3 | 2 1 | 198 | | -0.316303 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | 0.035681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.198591
Printed all double excitations greater than 0.023698
*******************************************************************************
--------------------------
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 0.2474635550 6.7338258719
2 0.3834616120 10.4345212526
3 0.5775321958 15.7154504746
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.264303214291999
@@ 2 2 -124.128305157297376
@@ 2 3 -123.934234573410151
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0692 %
Double Excitation Contribution : 2.9308 %
||T1||/||T2|| : 5.7551
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 | | 0.911725 |
| 2 1 | 2 3 | 64 | | 0.347983 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.057456 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.050547 |
| 2 1 1 1 | 22 32 3 2 | 84 87 | 14188 | -0.037613 |
| 4 3 1 1 | 15 18 2 2 | 31 49 | 42539 | -0.037613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.197047
Printed all double excitations greater than 0.034239
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9282 %
Double Excitation Contribution : 3.0718 %
||T1||/||T2|| : 5.6173
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 | | -0.356486 |
| 2 1 | 2 3 | 64 | | 0.894323 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.083108 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.072444 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.045092 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | -0.035328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.196904
Printed all double excitations greater than 0.035053
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3957 %
Double Excitation Contribution : 3.6043 %
||T1||/||T2|| : 5.1715
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 3 | 65 | | 0.948955 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.038421 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.058984 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.038823 |
| 2 1 1 1 | 12 35 2 2 | 43 90 | 14639 | -0.061478 |
| 2 1 1 1 | 13 35 2 2 | 44 90 | 14640 | 0.054439 |
| 2 1 1 1 | 16 35 2 2 | 47 90 | 14643 | 0.042052 |
| 2 1 1 1 | 17 35 2 2 | 48 90 | 14644 | 0.039860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.196363
Printed all double excitations greater than 0.037970
*******************************************************************************
--------------------------
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 0.1407562296 3.8301718449
2 0.3668520229 9.9825513442
3 0.5659632313 15.4006429363
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.371010539602580
@@ 2 2 -124.144914746317966
@@ 2 3 -123.945803537924604
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6982 %
Double Excitation Contribution (+/-): 0.0633 % / 0.2385 %
||T1||/||T2|| : 18.1754
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 | | 0.819140 |
| 2 1 | 2 3 | 64 | | 0.554108 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.015243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.199698
Printed all double excitations greater than 0.010987
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3650 %
Double Excitation Contribution (+/-): 0.0968 % / 0.5382 %
||T1||/||T2|| : 12.5091
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 | | -0.561642 |
| 2 1 | 2 3 | 64 | | 0.800270 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.017478 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.016032 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.030202 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.019393 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | 0.017304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.199364
Printed all double excitations greater than 0.015938
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2080 %
Double Excitation Contribution (+/-): 0.1895 % / 0.6026 %
||T1||/||T2|| : 11.1917
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 | | 0.282479 |
| 2 1 | 1 2 | 32 | | 0.225118 |
| 2 1 | 3 3 | 65 | | 0.900546 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.025373 |
| 2 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | -0.017975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.199206
Printed all double excitations greater than 0.017799
*******************************************************************************
--------------------------
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 0.2474635550 6.7338258719
2 0.3834616120 10.4345212526
3 0.5775321958 15.7154504746
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.264303214292013
@@ 3 2 -124.128305157297206
@@ 3 3 -123.934234573410109
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0692 %
Double Excitation Contribution : 2.9308 %
||T1||/||T2|| : 5.7551
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 | | 0.911725 |
| 3 1 | 2 3 | 64 | | 0.347983 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.057456 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.050547 |
| 3 1 1 1 | 22 32 3 2 | 84 87 | 14188 | 0.037613 |
| 4 2 1 1 | 15 18 2 2 | 31 49 | 42539 | -0.037613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.197047
Printed all double excitations greater than 0.034239
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9282 %
Double Excitation Contribution : 3.0718 %
||T1||/||T2|| : 5.6173
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 | | -0.356486 |
| 3 1 | 2 3 | 64 | | 0.894323 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.083108 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.072444 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.045092 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | -0.035328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.196904
Printed all double excitations greater than 0.035053
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3957 %
Double Excitation Contribution : 3.6043 %
||T1||/||T2|| : 5.1715
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 3 | 65 | | 0.948955 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.038421 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.058984 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.038823 |
| 3 1 1 1 | 12 35 2 2 | 43 90 | 14639 | -0.061478 |
| 3 1 1 1 | 13 35 2 2 | 44 90 | 14640 | 0.054439 |
| 3 1 1 1 | 16 35 2 2 | 47 90 | 14643 | 0.042052 |
| 3 1 1 1 | 17 35 2 2 | 48 90 | 14644 | 0.039860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.196363
Printed all double excitations greater than 0.037970
*******************************************************************************
--------------------------
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 0.1407562296 3.8301718449
2 0.3668520229 9.9825513442
3 0.5659632313 15.4006429363
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.371010539602594
@@ 3 2 -124.144914746317809
@@ 3 3 -123.945803537924576
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6982 %
Double Excitation Contribution (+/-): 0.0633 % / 0.2385 %
||T1||/||T2|| : 18.1754
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 | | 0.819140 |
| 3 1 | 2 3 | 64 | | 0.554108 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.015243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.199698
Printed all double excitations greater than 0.010987
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3650 %
Double Excitation Contribution (+/-): 0.0968 % / 0.5382 %
||T1||/||T2|| : 12.5091
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 | | -0.561642 |
| 3 1 | 2 3 | 64 | | 0.800270 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.017478 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.016032 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.030202 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.019393 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | 0.017304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.199364
Printed all double excitations greater than 0.015938
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2080 %
Double Excitation Contribution (+/-): 0.1895 % / 0.6026 %
||T1||/||T2|| : 11.1917
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 | | 0.282479 |
| 3 1 | 1 2 | 32 | | 0.225118 |
| 3 1 | 3 3 | 65 | | 0.900546 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.025373 |
| 3 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | -0.017975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.199206
Printed all double excitations greater than 0.017799
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 51976
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 80
Start vector guessed from diagonal
... selected element no. 49
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5015051457 13.6466492042
2 0.5015688395 13.6483824002
3 0.5048831803 13.7385701994
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.010261623502672
@@ 4 2 -124.010197929719652
@@ 4 3 -124.006883588981111
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9547 %
Double Excitation Contribution : 6.0453 %
||T1||/||T2|| : 3.9423
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 | | 0.504443 |
| 2 3 | 2 1 | 81 | | 0.285957 |
| 3 2 | 1 1 | 49 | | 0.504443 |
| 3 2 | 2 1 | 50 | | 0.285957 |
| 4 1 | 1 3 | 33 | | -0.495447 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.080309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.193860
Printed all double excitations greater than 0.049175
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5322 %
Double Excitation Contribution : 5.4678 %
||T1||/||T2|| : 4.1580
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 | | -0.592567 |
| 2 3 | 2 1 | 81 | | -0.328321 |
| 3 2 | 1 1 | 49 | | 0.592567 |
| 3 2 | 2 1 | 50 | | 0.328321 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.050196 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.050196 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.050196 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.050196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.194455
Printed all double excitations greater than 0.046767
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7386 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6168 %
Double Excitation Contribution : 4.3832 %
||T1||/||T2|| : 4.6706
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 | | 0.321142 |
| 3 2 | 1 1 | 49 | | 0.321142 |
| 4 1 | 1 3 | 33 | | 0.827897 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.082404 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | -0.064419 |
| 4 1 1 1 | 7 13 1 2 | 7 68 | 34273 | -0.050096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.195568
Printed all double excitations greater than 0.041872
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 103842
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 80
Start vector guessed from diagonal
... selected element no. 49
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4807783098 13.0826433074
2 0.5008761402 13.6295330921
3 0.5027106302 13.6794521057
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.030988459465604
@@ 4 2 -124.010890629069181
@@ 4 3 -124.009056139015371
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7345 %
Double Excitation Contribution (+/-): 0.3379 % / 0.9276 %
||T1||/||T2|| : 8.8328
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 | | 0.482791 |
| 2 3 | 2 1 | 81 | | 0.272700 |
| 3 2 | 1 1 | 49 | | 0.482791 |
| 3 2 | 2 1 | 50 | | 0.272700 |
| 4 1 | 1 3 | 33 | | 0.585617 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 4 1 1 3 | 97 63 | (-) 10265 | 0.006983 |
| 4 2 2 1 | 4 2 1 3 | 97 64 | (-) 10429 | 0.004616 |
| 1 2 3 1 | 40 1 1 3 | 149 63 | (+) 10317 | -0.005469 |
| 1 2 3 1 | 40 2 1 3 | 149 64 | (+) 10481 | -0.006634 |
| 3 1 1 2 | 1 1 3 1 | 63 94 | (+) 15315 | -0.005469 |
| 3 1 1 2 | 2 1 3 1 | 64 94 | (+) 15316 | -0.006634 |
| 3 1 1 2 | 1 20 3 1 | 63 113 | (-) 18431 | 0.006983 |
| 3 1 1 2 | 2 20 3 1 | 64 113 | (-) 18432 | 0.004616 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.016506 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.010748 |
| 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | 0.010443 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | -0.010286 |
| 4 1 1 1 | 10 13 1 2 | 10 68 | (-) 34276 | -0.005880 |
| 4 1 1 1 | 11 13 1 2 | 11 68 | (-) 34277 | 0.006746 |
| 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | 0.009063 |
| 4 1 1 1 | 11 45 1 2 | 11 100 | (+) 37797 | 0.005174 |
| 4 1 1 1 | 11 45 1 2 | 11 100 | (-) 37797 | -0.005842 |
| 4 1 1 1 | 1 45 2 2 | 17 100 | (+) 37803 | 0.004699 |
| 4 1 1 1 | 1 45 2 2 | 17 100 | (-) 37803 | -0.005045 |
| 4 1 1 1 | 7 46 1 2 | 7 101 | (+) 37903 | 0.006392 |
| 4 1 1 1 | 7 46 1 2 | 7 101 | (-) 37903 | -0.005064 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | 0.004956 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | 0.009082 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | -0.006093 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | (+) 37907 | -0.006722 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | (-) 37907 | 0.006079 |
| 4 1 1 1 | 12 46 1 2 | 12 101 | (+) 37908 | 0.006511 |
| 4 1 1 1 | 12 46 1 2 | 12 101 | (-) 37908 | -0.004948 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | 0.007710 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | -0.006270 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | (+) 38130 | 0.006063 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | (-) 38130 | -0.006601 |
| 4 1 1 1 | 16 48 1 2 | 16 103 | (+) 38132 | 0.006068 |
| 4 1 1 1 | 16 48 1 2 | 16 103 | (-) 38132 | -0.004503 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | (+) 38134 | -0.004965 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | (-) 38134 | 0.005092 |
| 4 1 1 1 | 5 48 2 2 | 21 103 | (+) 38137 | 0.005722 |
| 4 1 1 1 | 8 54 1 3 | 8 164 | (+) 44834 | 0.005174 |
| 4 1 1 1 | 8 54 1 3 | 8 164 | (-) 44834 | -0.005842 |
| 4 1 1 1 | 14 54 1 3 | 14 164 | (+) 44840 | 0.004699 |
| 4 1 1 1 | 14 54 1 3 | 14 164 | (-) 44840 | -0.005045 |
| 4 1 1 1 | 4 55 1 3 | 4 165 | (+) 44940 | 0.006392 |
| 4 1 1 1 | 4 55 1 3 | 4 165 | (-) 44940 | -0.005064 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | 0.004956 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | 0.009082 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | -0.006093 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | (+) 44944 | -0.006722 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | (-) 44944 | 0.006079 |
| 4 1 1 1 | 9 55 1 3 | 9 165 | (+) 44945 | 0.006511 |
| 4 1 1 1 | 9 55 1 3 | 9 165 | (-) 44945 | -0.004948 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | 0.007710 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | -0.006270 |
| 3 1 2 1 | 12 13 1 2 | 60 68 | (-) 34326 | -0.004591 |
| 3 1 2 1 | 13 13 1 2 | 61 68 | (-) 34327 | -0.007349 |
| 3 1 2 1 | 15 13 1 2 | 63 68 | (-) 34329 | -0.004503 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | (-) 37848 | 0.004580 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (+) 37850 | 0.006512 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | -0.007677 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (+) 37855 | 0.010677 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | -0.011636 |
| 3 1 2 1 | 29 45 1 2 | 77 100 | (+) 37863 | 0.005639 |
| 3 1 2 1 | 29 45 1 2 | 77 100 | (-) 37863 | -0.005935 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.019315 |
| 3 1 2 1 | 15 46 1 2 | 63 101 | (-) 37959 | 0.012386 |
| 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | 0.012962 |
| 3 1 2 1 | 18 46 1 2 | 66 101 | (-) 37962 | -0.011247 |
| 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | 0.006882 |
| 3 1 2 1 | 23 46 1 2 | 71 101 | (-) 37967 | 0.004794 |
| 3 1 2 1 | 28 47 1 2 | 76 102 | (+) 38082 | 0.005514 |
| 3 1 2 1 | 28 47 1 2 | 76 102 | (-) 38082 | -0.006663 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | 0.009737 |
| 3 1 2 1 | 22 48 1 2 | 70 103 | (-) 38186 | 0.007955 |
| 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | 0.006203 |
| 3 1 2 1 | 25 48 1 2 | 73 103 | (-) 38189 | -0.005462 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | (-) 44885 | 0.004580 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (+) 44887 | 0.006512 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | -0.007677 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (+) 44892 | 0.010677 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | -0.011636 |
| 3 1 2 1 | 26 54 1 3 | 74 164 | (+) 44900 | 0.005639 |
| 3 1 2 1 | 26 54 1 3 | 74 164 | (-) 44900 | -0.005935 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.017022 |
| 3 1 2 1 | 12 55 1 3 | 60 165 | (-) 44996 | 0.011372 |
| 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | 0.011382 |
| 3 1 2 1 | 15 55 1 3 | 63 165 | (-) 44999 | -0.009397 |
| 3 1 2 1 | 16 55 1 3 | 64 165 | (-) 45000 | 0.006248 |
| 2 1 3 1 | 12 13 1 2 | 91 68 | (-) 34357 | -0.004591 |
| 2 1 3 1 | 13 13 1 2 | 92 68 | (-) 34358 | -0.007349 |
| 2 1 3 1 | 15 13 1 2 | 94 68 | (-) 34360 | -0.004503 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.017022 |
| 2 1 3 1 | 15 46 1 2 | 94 101 | (-) 37990 | 0.011372 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | -0.010379 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | 0.011382 |
| 2 1 3 1 | 18 46 1 2 | 97 101 | (+) 37993 | 0.008531 |
| 2 1 3 1 | 18 46 1 2 | 97 101 | (-) 37993 | -0.009397 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | (+) 37994 | -0.007271 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | (-) 37994 | 0.006248 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | 0.008864 |
| 2 1 3 1 | 22 48 1 2 | 101 103 | (-) 38217 | 0.008067 |
| 2 1 3 1 | 23 48 1 2 | 102 103 | (+) 38218 | -0.004780 |
| 2 1 3 1 | 23 48 1 2 | 102 103 | (-) 38218 | 0.005407 |
| 2 1 3 1 | 25 48 1 2 | 104 103 | (-) 38220 | -0.004607 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.019315 |
| 2 1 3 1 | 12 55 1 3 | 91 165 | (-) 45027 | 0.012386 |
| 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | 0.012962 |
| 2 1 3 1 | 15 55 1 3 | 94 165 | (-) 45030 | -0.011247 |
| 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | 0.006882 |
| 2 1 3 1 | 20 55 1 3 | 99 165 | (-) 45035 | 0.004794 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | (+) 45167 | 0.006063 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | (-) 45167 | -0.006601 |
| 4 2 1 2 | 13 2 1 1 | 13 167 | (+) 45169 | 0.006068 |
| 4 2 1 2 | 13 2 1 1 | 13 167 | (-) 45169 | -0.004503 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | (+) 45171 | -0.004965 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | (-) 45171 | 0.005092 |
| 4 2 1 2 | 2 2 2 1 | 18 167 | (+) 45174 | 0.005722 |
| 3 2 2 2 | 25 1 1 1 | 73 166 | (+) 45119 | 0.005514 |
| 3 2 2 2 | 25 1 1 1 | 73 166 | (-) 45119 | -0.006663 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | 0.008864 |
| 3 2 2 2 | 19 2 1 1 | 67 167 | (-) 45223 | 0.008067 |
| 3 2 2 2 | 20 2 1 1 | 68 167 | (-) 45224 | 0.005407 |
| 3 2 2 2 | 22 2 1 1 | 70 167 | (-) 45226 | -0.004607 |
| 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | 0.010379 |
| 3 2 2 2 | 26 4 1 1 | 74 169 | (+) 45450 | 0.004780 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | 0.009737 |
| 2 2 3 2 | 19 2 1 1 | 98 167 | (-) 45254 | 0.007955 |
| 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | 0.006203 |
| 2 2 3 2 | 22 2 1 1 | 101 167 | (-) 45257 | -0.005462 |
| 2 2 3 2 | 8 8 1 1 | 87 173 | (+) 45903 | -0.008531 |
| 2 2 3 2 | 15 10 1 1 | 94 175 | (+) 46130 | 0.007271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.198730
Printed all double excitations greater than 0.004500
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6295 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0443 %
Double Excitation Contribution (+/-): 0.4954 % / 1.4603 %
||T1||/||T2|| : 7.0805
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 | | 0.604057 |
| 2 3 | 2 1 | 81 | | 0.333188 |
| 3 2 | 1 1 | 49 | | -0.604057 |
| 3 2 | 2 1 | 50 | | -0.333188 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.028457 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.028457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198035
Printed all double excitations greater than 0.027969
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9878 %
Double Excitation Contribution (+/-): 0.2134 % / 0.7988 %
||T1||/||T2|| : 9.8889
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 | | -0.365020 |
| 2 3 | 2 1 | 81 | | -0.209353 |
| 3 2 | 1 1 | 49 | | -0.365020 |
| 3 2 | 2 1 | 50 | | -0.209353 |
| 4 1 | 1 3 | 33 | | 0.785069 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.022827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.198985
Printed all double excitations greater than 0.020122
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 : -124.5117667692496752
Iter. 1: Coupled cluster CCSD energy : -124.5080086868442351
Iter. 2: Coupled cluster CCSD energy : -124.5160041560858701
Iter. 3: Coupled cluster CCSD energy : -124.5170476198378680
Iter. 4: Coupled cluster CCSD energy : -124.5166303174642906
Iter. 5: Coupled cluster CCSD energy : -124.5166797273568591
Iter. 6: Coupled cluster CCSD energy : -124.5166661992608965
Iter. 7: Coupled cluster CCSD energy : -124.5166655247117831
Iter. 8: Coupled cluster CCSD energy : -124.5166657266384362
Iter. 9: Coupled cluster CCSD energy : -124.5166658696876709
Iter. 10: Coupled cluster CCSD energy : -124.5166658020220893
Iter. 11: Coupled cluster CCSD energy : -124.5166658262596400
Iter. 12: Coupled cluster CCSD energy : -124.5166658257284240
CCSD energy converged to within 0.10D-07 is -124.516665825728
Final 2-norm of the CC vector function: 2.37279138D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1581438539
Total RSTAR energy: -124.5117667692
Total CCSD energy: -124.5166658257
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59270
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3216671187 8.7530075552
2 0.3558331727 9.6827131781
3 0.5055134943 13.7557219171
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.194998707008764
@@ 1 2 -124.160832652985874
@@ 1 3 -124.011152331415403
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3534 %
Double Excitation Contribution : 4.6466 %
||T1||/||T2|| : 4.5300
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 | | 0.932702 |
| 1 1 | 2 3 | 112 | | 0.238307 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.092348 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.069880 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | 0.065400 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | -0.049087 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.045529 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.045529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.195298
Printed all double excitations greater than 0.043112
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3441 %
Double Excitation Contribution : 5.6559 %
||T1||/||T2|| : 4.0842
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | -0.251842 |
| 1 1 | 2 3 | 112 | | 0.926944 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.094919 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.080179 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | 0.056275 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | 0.058386 |
| 1 1 1 1 | 8 2 3 3 | 118 112 | 7015 | -0.048229 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.063975 |
| 2 2 1 1 | 2 2 3 3 | 64 64 | 27958 | -0.048305 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | -0.063975 |
| 3 3 1 1 | 2 2 3 3 | 64 64 | 41488 | -0.048305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.194262
Printed all double excitations greater than 0.047564
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7557 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 51.6396 %
Double Excitation Contribution : 48.3604 %
||T1||/||T2|| : 1.0333
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 | | 0.678158 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | -0.296202 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.358329 |
| 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | -0.296202 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | -0.358329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9445
Printed all single excitations greater than 0.143721
Printed all double excitations greater than 0.139083
--------------------------
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 0.2911525387 7.9226635944
2 0.3295925758 8.9686702134
3 0.4725335307 12.8582914565
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.225513287022082
@@ 1 2 -124.187073249906433
@@ 1 3 -124.044132295010243
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0722 %
Double Excitation Contribution (+/-): 0.1423 % / 0.7854 %
||T1||/||T2|| : 10.3336
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 | | 0.944703 |
| 1 1 | 3 3 | 113 | | 0.241236 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.026268 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | -0.025924 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | 0.022871 |
| 1 1 1 1 | 7 1 3 3 | 117 111 | (-) 6897 | -0.020509 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.027218 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.020564 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.020564 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.199070
Printed all double excitations greater than 0.019264
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1614 %
Double Excitation Contribution (+/-): 0.0716 % / 0.7670 %
||T1||/||T2|| : 10.8739
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 | | 0.968343 |
| 1 1 | 6 3 | 116 | | 0.205176 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.038609 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.026601 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | 0.021910 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.022694 |
| 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | -0.019354 |
| 1 1 1 1 | 8 2 3 3 | 118 112 | (-) 7015 | -0.021638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.199160
Printed all double excitations greater than 0.018315
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4012 %
Double Excitation Contribution (+/-): 0.5998 % / 0.9990 %
||T1||/||T2|| : 7.8453
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 | | -0.331404 |
| 2 2 | 1 1 | 166 | | -0.540216 |
| 2 2 | 2 1 | 167 | | -0.326984 |
| 3 3 | 1 1 | 197 | | -0.540216 |
| 3 3 | 2 1 | 198 | | -0.326984 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | 0.027410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9529
Printed all single excitations greater than 0.198395
Printed all double excitations greater than 0.025288
*******************************************************************************
--------------------------
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 0.2474560174 6.7336207650
2 0.3839014828 10.4464907485
3 0.5653158366 15.3830264285
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.269209808310976
@@ 2 2 -124.132764342883505
@@ 2 3 -123.951349989173281
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8365 %
Double Excitation Contribution : 5.1635 %
||T1||/||T2|| : 4.2856
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 | | 0.899188 |
| 2 1 | 2 3 | 64 | | 0.348957 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.079788 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.078298 |
| 2 1 1 1 | 22 32 3 2 | 84 87 | 14188 | -0.048906 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.052627 |
| 4 3 1 1 | 15 18 2 2 | 31 49 | 42539 | -0.048906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.194768
Printed all double excitations greater than 0.045447
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7728 %
Double Excitation Contribution : 6.2272 %
||T1||/||T2|| : 3.8805
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 | | -0.349003 |
| 2 1 | 2 3 | 64 | | 0.877217 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.105510 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.124955 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.072828 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | 14414 | -0.051056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.193673
Printed all double excitations greater than 0.049909
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.4552 %
Double Excitation Contribution : 23.5448 %
||T1||/||T2|| : 1.8020
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 3 | 65 | | 0.846143 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.169575 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.254100 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.112967 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.101161 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | -0.131708 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | -0.220242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9477
Printed all single excitations greater than 0.174877
Printed all double excitations greater than 0.097046
*******************************************************************************
--------------------------
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 0.1455092870 3.9595091136
2 0.3691677470 10.0455654005
3 0.5670492524 15.4301950742
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.371156538766883
@@ 2 2 -124.147498078765437
@@ 2 3 -123.949616573283663
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4885 %
Double Excitation Contribution (+/-): 0.0672 % / 0.4443 %
||T1||/||T2|| : 13.9460
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 | | 0.818760 |
| 2 1 | 2 3 | 64 | | 0.552796 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.023893 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.015945 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.015978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.199488
Printed all double excitations greater than 0.014304
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8520 %
Double Excitation Contribution (+/-): 0.1076 % / 1.0404 %
||T1||/||T2|| : 9.2796
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 | | -0.558452 |
| 2 1 | 2 3 | 64 | | 0.799351 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.022134 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | -0.022576 |
| 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | 0.023224 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.045729 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.026835 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | 0.029715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.198849
Printed all double excitations greater than 0.021429
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3556 %
Double Excitation Contribution (+/-): 0.1525 % / 1.4919 %
||T1||/||T2|| : 7.7340
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 3 | 65 | | 0.955082 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.037991 |
| 2 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.039805 |
| 2 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | -0.027930 |
| 2 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | 0.027307 |
| 2 1 1 1 | 16 35 2 2 | 47 90 | (-) 14643 | -0.026067 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.039469 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.198349
Printed all double excitations greater than 0.025646
*******************************************************************************
--------------------------
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 0.2474560174 6.7336207650
2 0.3839014828 10.4464907485
3 0.5653158366 15.3830264285
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.269209808310961
@@ 3 2 -124.132764342883462
@@ 3 3 -123.951349989173281
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8365 %
Double Excitation Contribution : 5.1635 %
||T1||/||T2|| : 4.2856
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 | | 0.899188 |
| 3 1 | 2 3 | 64 | | 0.348957 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.079788 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.078298 |
| 3 1 1 1 | 22 32 3 2 | 84 87 | 14188 | 0.048906 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.052627 |
| 4 2 1 1 | 15 18 2 2 | 31 49 | 42539 | -0.048906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.194768
Printed all double excitations greater than 0.045447
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7728 %
Double Excitation Contribution : 6.2272 %
||T1||/||T2|| : 3.8805
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 | | -0.349003 |
| 3 1 | 2 3 | 64 | | 0.877217 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.105510 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.124955 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.072828 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | 14414 | -0.051056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.193673
Printed all double excitations greater than 0.049909
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.4552 %
Double Excitation Contribution : 23.5448 %
||T1||/||T2|| : 1.8020
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 3 | 65 | | 0.846143 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.169575 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.254100 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.112967 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.101161 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | -0.131708 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | -0.220242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9477
Printed all single excitations greater than 0.174877
Printed all double excitations greater than 0.097046
*******************************************************************************
--------------------------
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 0.1455092870 3.9595091136
2 0.3691677470 10.0455654005
3 0.5670492524 15.4301950742
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.371156538766868
@@ 3 2 -124.147498078765395
@@ 3 3 -123.949616573283677
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4885 %
Double Excitation Contribution (+/-): 0.0672 % / 0.4443 %
||T1||/||T2|| : 13.9460
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 | | 0.818760 |
| 3 1 | 2 3 | 64 | | 0.552796 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.023893 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.015945 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.015978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.199488
Printed all double excitations greater than 0.014304
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8520 %
Double Excitation Contribution (+/-): 0.1076 % / 1.0404 %
||T1||/||T2|| : 9.2796
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 | | -0.558452 |
| 3 1 | 2 3 | 64 | | 0.799351 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.022134 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | -0.022576 |
| 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.023224 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.045729 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.026835 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | 0.029715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.198849
Printed all double excitations greater than 0.021429
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3556 %
Double Excitation Contribution (+/-): 0.1525 % / 1.4919 %
||T1||/||T2|| : 7.7340
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 3 | 65 | | 0.955082 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.037991 |
| 3 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.039805 |
| 3 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | -0.027930 |
| 3 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | 0.027307 |
| 3 1 1 1 | 16 35 2 2 | 47 90 | (-) 14643 | -0.026067 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.039469 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.198349
Printed all double excitations greater than 0.025646
*******************************************************************************
--------------------------
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 0.4389835467 11.9453499516
2 0.5071996137 13.8016035590
3 0.5091076724 13.8535244777
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.077682279009707
@@ 4 2 -124.009466212046860
@@ 4 3 -124.007558153335538
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 37.9455 %
Double Excitation Contribution : 62.0545 %
||T1||/||T2|| : 0.7820
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 | | -0.157003 |
| 3 2 | 1 1 | 49 | | -0.157003 |
| 4 1 | 1 3 | 33 | | 0.544506 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.525647 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.364254 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.364254 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.206081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.123200
Printed all double excitations greater than 0.157549
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9673 %
Double Excitation Contribution : 6.0327 %
||T1||/||T2|| : 3.9467
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 | | -0.584591 |
| 2 3 | 2 1 | 81 | | -0.333828 |
| 3 2 | 1 1 | 49 | | 0.584591 |
| 3 2 | 2 1 | 50 | | 0.333828 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.027817 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.027817 |
| 4 2 2 1 | 15 1 1 1 | 108 1 | 108 | 0.010210 |
| 4 2 2 1 | 4 1 1 3 | 97 63 | 10265 | 0.024399 |
| 4 2 2 1 | 9 1 1 3 | 102 63 | 10270 | 0.012223 |
| 4 2 2 1 | 4 2 1 3 | 97 64 | 10429 | 0.019165 |
| 4 2 2 1 | 9 2 1 3 | 102 64 | 10434 | 0.011818 |
| 1 2 3 1 | 43 1 1 1 | 152 1 | 152 | 0.010210 |
| 1 2 3 1 | 40 1 1 3 | 149 63 | 10317 | 0.024399 |
| 1 2 3 1 | 41 1 1 3 | 150 63 | 10318 | 0.012223 |
| 1 2 3 1 | 40 2 1 3 | 149 64 | 10481 | 0.019165 |
| 1 2 3 1 | 41 2 1 3 | 150 64 | 10482 | 0.011818 |
| 3 1 1 2 | 1 1 3 1 | 63 94 | 15315 | -0.024399 |
| 3 1 1 2 | 2 1 3 1 | 64 94 | 15316 | -0.019165 |
| 3 1 1 2 | 1 2 3 1 | 63 95 | 15479 | -0.012223 |
| 3 1 1 2 | 2 2 3 1 | 64 95 | 15480 | -0.011818 |
| 3 1 1 2 | 1 4 1 1 | 1 97 | 15745 | -0.010210 |
| 3 1 1 2 | 1 20 3 1 | 63 113 | 18431 | 0.024399 |
| 3 1 1 2 | 2 20 3 1 | 64 113 | 18432 | 0.019165 |
| 3 1 1 2 | 1 25 3 1 | 63 118 | 19251 | 0.012223 |
| 3 1 1 2 | 2 25 3 1 | 64 118 | 19252 | 0.011818 |
| 3 1 1 2 | 1 31 1 1 | 1 124 | 20173 | 0.010210 |
| 4 1 1 1 | 11 45 1 2 | 11 100 | 37797 | 0.012859 |
| 4 1 1 1 | 1 45 2 2 | 17 100 | 37803 | 0.011204 |
| 4 1 1 1 | 7 46 1 2 | 7 101 | 37903 | 0.023931 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | 0.010676 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.017574 |
| 4 1 1 1 | 10 46 1 2 | 10 101 | 37906 | 0.016735 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | 37907 | -0.022858 |
| 4 1 1 1 | 12 46 1 2 | 12 101 | 37908 | 0.015360 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | 37910 | 0.017278 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | 38130 | 0.030080 |
| 4 1 1 1 | 16 48 1 2 | 16 103 | 38132 | 0.014397 |
| 4 1 1 1 | 1 48 2 2 | 17 103 | 38133 | 0.012564 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | 38134 | -0.020760 |
| 4 1 1 1 | 5 48 2 2 | 21 103 | 38137 | 0.010950 |
| 4 1 1 1 | 12 52 2 2 | 28 107 | 38584 | 0.010211 |
| 4 1 1 1 | 1 52 3 2 | 33 107 | 38589 | -0.010012 |
| 4 1 1 1 | 3 54 3 2 | 35 109 | 38811 | -0.009934 |
| 4 1 1 1 | 8 54 1 3 | 8 164 | 44834 | -0.012859 |
| 4 1 1 1 | 14 54 1 3 | 14 164 | 44840 | -0.011204 |
| 4 1 1 1 | 4 55 1 3 | 4 165 | 44940 | -0.023931 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | -0.010676 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | -0.017574 |
| 4 1 1 1 | 7 55 1 3 | 7 165 | 44943 | 0.016735 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | 44944 | 0.022858 |
| 4 1 1 1 | 9 55 1 3 | 9 165 | 44945 | -0.015360 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | 44947 | -0.017278 |
| 3 1 2 1 | 12 13 1 2 | 60 68 | 34326 | -0.016735 |
| 3 1 2 1 | 13 13 1 2 | 61 68 | 34327 | -0.012564 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | 37850 | 0.014064 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | 37855 | 0.023127 |
| 3 1 2 1 | 29 45 1 2 | 77 100 | 37863 | 0.012238 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.041165 |
| 3 1 2 1 | 15 46 1 2 | 63 101 | 37959 | -0.028398 |
| 3 1 2 1 | 16 46 1 2 | 64 101 | 37960 | -0.030685 |
| 3 1 2 1 | 18 46 1 2 | 66 101 | 37962 | 0.026249 |
| 3 1 2 1 | 19 46 1 2 | 67 101 | 37963 | -0.018465 |
| 3 1 2 1 | 23 46 1 2 | 71 101 | 37967 | -0.011134 |
| 3 1 2 1 | 24 46 1 2 | 72 101 | 37968 | -0.010785 |
| 3 1 2 1 | 28 47 1 2 | 76 102 | 38082 | 0.014207 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | -0.023734 |
| 3 1 2 1 | 22 48 1 2 | 70 103 | 38186 | -0.019700 |
| 3 1 2 1 | 23 48 1 2 | 71 103 | 38187 | -0.016584 |
| 3 1 2 1 | 25 48 1 2 | 73 103 | 38189 | 0.013973 |
| 3 1 2 1 | 26 48 1 2 | 74 103 | 38190 | -0.011322 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | 44887 | -0.014064 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | 44892 | -0.023127 |
| 3 1 2 1 | 26 54 1 3 | 74 164 | 44900 | -0.012238 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.041165 |
| 3 1 2 1 | 12 55 1 3 | 60 165 | 44996 | 0.027730 |
| 3 1 2 1 | 13 55 1 3 | 61 165 | 44997 | 0.025926 |
| 3 1 2 1 | 15 55 1 3 | 63 165 | 44999 | -0.020442 |
| 3 1 2 1 | 16 55 1 3 | 64 165 | 45000 | 0.015740 |
| 2 1 3 1 | 12 13 1 2 | 91 68 | 34357 | 0.016735 |
| 2 1 3 1 | 13 13 1 2 | 92 68 | 34358 | 0.012564 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.041165 |
| 2 1 3 1 | 15 46 1 2 | 94 101 | 37990 | -0.027730 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | 37991 | -0.025926 |
| 2 1 3 1 | 18 46 1 2 | 97 101 | 37993 | 0.020442 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | 37994 | -0.015740 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | -0.024402 |
| 2 1 3 1 | 22 48 1 2 | 101 103 | 38217 | -0.019700 |
| 2 1 3 1 | 23 48 1 2 | 102 103 | 38218 | -0.013934 |
| 2 1 3 1 | 25 48 1 2 | 104 103 | 38220 | 0.010412 |
| 2 1 3 1 | 26 48 1 2 | 105 103 | 38221 | -0.010067 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.041165 |
| 2 1 3 1 | 12 55 1 3 | 91 165 | 45027 | 0.028398 |
| 2 1 3 1 | 13 55 1 3 | 92 165 | 45028 | 0.030685 |
| 2 1 3 1 | 15 55 1 3 | 94 165 | 45030 | -0.026249 |
| 2 1 3 1 | 16 55 1 3 | 95 165 | 45031 | 0.018465 |
| 2 1 3 1 | 20 55 1 3 | 99 165 | 45035 | 0.011134 |
| 2 1 3 1 | 21 55 1 3 | 100 165 | 45036 | 0.010785 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | 45167 | -0.030080 |
| 4 2 1 2 | 13 2 1 1 | 13 167 | 45169 | -0.014397 |
| 4 2 1 2 | 14 2 1 1 | 14 167 | 45170 | 0.012564 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | 45171 | 0.020760 |
| 4 2 1 2 | 2 2 2 1 | 18 167 | 45174 | -0.010950 |
| 4 2 1 2 | 9 6 2 1 | 25 171 | 45621 | -0.010211 |
| 4 2 1 2 | 14 6 2 1 | 30 171 | 45626 | 0.010012 |
| 4 2 1 2 | 16 8 2 1 | 32 173 | 45848 | 0.009934 |
| 3 2 2 2 | 25 1 1 1 | 73 166 | 45119 | -0.014207 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | 0.024402 |
| 3 2 2 2 | 19 2 1 1 | 67 167 | 45223 | 0.019700 |
| 3 2 2 2 | 20 2 1 1 | 68 167 | 45224 | 0.013934 |
| 3 2 2 2 | 22 2 1 1 | 70 167 | 45226 | -0.010412 |
| 3 2 2 2 | 23 2 1 1 | 71 167 | 45227 | 0.010067 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | 0.023734 |
| 2 2 3 2 | 19 2 1 1 | 98 167 | 45254 | 0.019700 |
| 2 2 3 2 | 20 2 1 1 | 99 167 | 45255 | 0.016584 |
| 2 2 3 2 | 22 2 1 1 | 101 167 | 45257 | -0.013973 |
| 2 2 3 2 | 23 2 1 1 | 102 167 | 45258 | 0.011322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.193873
Printed all double excitations greater than 0.009825
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0499 %
Double Excitation Contribution : 5.9501 %
||T1||/||T2|| : 3.9757
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 | | 0.520112 |
| 2 3 | 2 1 | 81 | | 0.291192 |
| 3 2 | 1 1 | 49 | | 0.520112 |
| 3 2 | 2 1 | 50 | | 0.291192 |
| 4 1 | 1 3 | 33 | | 0.453718 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | -0.049277 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.193959
Printed all double excitations greater than 0.048786
*******************************************************************************
--------------------------
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 0.4484212810 12.2021637654
2 0.4842348954 13.1767017872
3 0.5033227237 13.6961080162
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.068244544722944
@@ 4 2 -124.032430930306887
@@ 4 3 -124.013343102026866
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 40.5460 %
Double Excitation Contribution (+/-): 0.6779 % / 58.7762 %
||T1||/||T2|| : 0.8258
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 | | 0.383246 |
| 2 3 | 2 1 | 81 | | 0.223886 |
| 3 2 | 1 1 | 49 | | -0.383246 |
| 3 2 | 2 1 | 50 | | -0.223886 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.502867 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.357187 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.357187 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | 0.210085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.127351
Printed all double excitations greater than 0.154213
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5575 %
Double Excitation Contribution (+/-): 0.3123 % / 1.1303 %
||T1||/||T2|| : 8.2657
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 | | 0.451449 |
| 2 3 | 2 1 | 81 | | 0.264935 |
| 3 2 | 1 1 | 49 | | 0.451449 |
| 3 2 | 2 1 | 50 | | 0.264935 |
| 4 1 | 1 3 | 33 | | 0.636794 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.026672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.198552
Printed all double excitations greater than 0.024021
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2763 %
Double Excitation Contribution (+/-): 0.2161 % / 1.5077 %
||T1||/||T2|| : 7.5508
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 | | -0.396113 |
| 2 3 | 2 1 | 81 | | -0.229411 |
| 3 2 | 1 1 | 49 | | -0.396113 |
| 3 2 | 2 1 | 50 | | -0.229411 |
| 4 1 | 1 3 | 33 | | 0.734348 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.032424 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.032424 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.034043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.198269
Printed all double excitations greater than 0.026258
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 : -124.5166658257284240
Iter. 1: Coupled cluster CC3 energy : -124.5291654233160870
Iter. 2: Coupled cluster CC3 energy : -124.5288478915063877
Iter. 3: Coupled cluster CC3 energy : -124.5293249788882264
Iter. 4: Coupled cluster CC3 energy : -124.5294626554451156
Iter. 5: Coupled cluster CC3 energy : -124.5294442306467886
Iter. 6: Coupled cluster CC3 energy : -124.5294442112304978
Iter. 7: Coupled cluster CC3 energy : -124.5294450828604909
Iter. 8: Coupled cluster CC3 energy : -124.5294448200585578
Iter. 9: Coupled cluster CC3 energy : -124.5294448196073915
CC3 energy converged to within 0.10D-07 is -124.529444819607
Final 2-norm of the CC vector function: 1.11786955D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1581438539
Total RSTAR energy: -124.5166658257
Total CC3 energy: -124.5294448196
+--------------------------------------------+
! 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= 0.505513
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3154394467 8.5835439803
2 0.3526395747 9.5958109559
3 0.4784695070 13.0198175885
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.214005372865444
@@ 1 2 -124.176805244865363
@@ 1 3 -124.050975312577620
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3497 %
Double Excitation Contribution : 5.6503 %
||T1||/||T2|| : 4.0863
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 | | 0.926124 |
| 1 1 | 2 3 | 112 | | 0.246329 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.101155 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.070917 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | 0.071662 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | -0.048750 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.057637 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.057637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.194268
Printed all double excitations greater than 0.047541
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3261 %
Double Excitation Contribution : 6.6739 %
||T1||/||T2|| : 3.7395
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 | | -0.244471 |
| 1 1 | 2 3 | 112 | | 0.923550 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.099486 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.082363 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | 0.057905 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | 0.059466 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.077341 |
| 2 2 1 1 | 2 2 3 3 | 64 64 | 27958 | -0.053073 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | -0.077341 |
| 3 3 1 1 | 2 2 3 3 | 64 64 | 41488 | -0.053073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.193211
Printed all double excitations greater than 0.051668
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.9770 %
Double Excitation Contribution : 79.0230 %
||T1||/||T2|| : 0.5152
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 | | -0.147880 |
| 1 1 | 3 3 | 113 | | 0.381845 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | -0.383716 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.459209 |
| 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | -0.383716 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | -0.459209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9402
Printed all single excitations greater than 0.091601
Printed all double excitations greater than 0.177790
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= 0.478470
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.315554 8.586671
2 0.352698 9.597406
3 0.478748 13.027392
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= 0.478748
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.315553 8.586647
2 0.352698 9.597393
3 0.478745 13.027326
Converged root to diff. 0.000002 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.050699392607200
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3620 %
Double Excitation Contribution : 5.6380 %
||T1||/||T2|| : 4.0910
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 | | 0.926205 |
| 1 1 | 2 3 | 112 | | 0.246245 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.101028 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.070914 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | 0.071592 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | -0.048769 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.057500 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.057500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.194280
Printed all double excitations greater than 0.047489
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3359 %
Double Excitation Contribution : 6.6641 %
||T1||/||T2|| : 3.7424
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 | | -0.244554 |
| 1 1 | 2 3 | 112 | | 0.923577 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.099427 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.082323 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | 0.057887 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | 0.059453 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.077228 |
| 2 2 1 1 | 2 2 3 3 | 64 64 | 27958 | -0.053049 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | -0.077228 |
| 3 3 1 1 | 2 2 3 3 | 64 64 | 41488 | -0.053049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.193221
Printed all double excitations greater than 0.051630
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.0989 %
Double Excitation Contribution : 78.9011 %
||T1||/||T2|| : 0.5171
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 | | -0.147866 |
| 1 1 | 3 3 | 113 | | 0.383106 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | -0.383313 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.458943 |
| 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | -0.383313 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | -0.458943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9401
Printed all single excitations greater than 0.091867
Printed all double excitations greater than 0.177653
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= 0.352698
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.316044 8.600000
2 0.352956 9.604417
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= 0.352956
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.316043 8.599980
2 0.352955 9.604406
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 -124.176489385291532
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4160 %
Double Excitation Contribution : 5.5840 %
||T1||/||T2|| : 4.1120
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 | | 0.926560 |
| 1 1 | 2 3 | 112 | | 0.245842 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.100560 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.070899 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | 0.071315 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | -0.048826 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.056847 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.056847 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.194336
Printed all double excitations greater than 0.047261
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3838 %
Double Excitation Contribution : 6.6162 %
||T1||/||T2|| : 3.7569
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 | | -0.244942 |
| 1 1 | 2 3 | 112 | | 0.923719 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.099168 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.082187 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | 0.057828 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | 0.059397 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.076720 |
| 2 2 1 1 | 2 2 3 3 | 64 64 | 27958 | -0.052880 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | -0.076720 |
| 3 3 1 1 | 2 2 3 3 | 64 64 | 41488 | -0.052880 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.193271
Printed all double excitations greater than 0.051444
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.316043
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.316179 8.603674
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.316179
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.316179 8.603663
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 -124.213266000054404
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4307 %
Double Excitation Contribution : 5.5693 %
||T1||/||T2|| : 4.1177
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 | | 0.926637 |
| 1 1 | 2 3 | 112 | | 0.245815 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.100402 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.070890 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | 0.071224 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | -0.048841 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.056687 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.056687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.194351
Printed all double excitations greater than 0.047199
--------------------------
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= 0.472534
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2860365435 7.7834502825
2 0.3273480581 8.9075937793
3 0.4700708571 12.7912786989
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.243408276134346
@@ 1 2 -124.202096761509694
@@ 1 3 -124.059373962490042
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8353 %
Double Excitation Contribution (+/-): 0.1930 % / 0.9716 %
||T1||/||T2|| : 9.2120
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 | | 0.945462 |
| 1 1 | 3 3 | 113 | | 0.234634 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.028546 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | -0.027541 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | 0.023634 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.027858 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.026004 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.026004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.198832
Printed all double excitations greater than 0.021584
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9076 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0188 %
Double Excitation Contribution (+/-): 0.0935 % / 0.8877 %
||T1||/||T2|| : 10.0456
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 | | 0.968358 |
| 1 1 | 6 3 | 116 | | 0.203190 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.040685 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.026815 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | 0.023258 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.022979 |
| 1 1 1 1 | 8 2 3 3 | 118 112 | (-) 7015 | -0.021716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.199016
Printed all double excitations greater than 0.019811
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7368 %
Double Excitation Contribution (+/-): 0.9097 % / 1.3534 %
||T1||/||T2|| : 6.5716
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 | | -0.407611 |
| 2 2 | 1 1 | 166 | | -0.516370 |
| 2 2 | 2 1 | 167 | | -0.315478 |
| 3 3 | 1 1 | 197 | | -0.516370 |
| 3 3 | 2 1 | 198 | | -0.315478 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | 0.038172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9486
Printed all single excitations greater than 0.197724
Printed all double excitations greater than 0.030088
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= 0.470071
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.286042 7.783606
2 0.327351 8.907670
3 0.470065 12.791110
Converged root to diff. 0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.059380159016953
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8353 %
Double Excitation Contribution (+/-): 0.1930 % / 0.9716 %
||T1||/||T2|| : 9.2121
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 | | 0.945462 |
| 1 1 | 3 3 | 113 | | 0.234634 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.028545 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | -0.027541 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | 0.023634 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.027858 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.026003 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.026003 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.198832
Printed all double excitations greater than 0.021584
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9077 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0188 %
Double Excitation Contribution (+/-): 0.0935 % / 0.8877 %
||T1||/||T2|| : 10.0456
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 | | 0.968358 |
| 1 1 | 6 3 | 116 | | 0.203191 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.040686 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.026816 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | 0.023258 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.022979 |
| 1 1 1 1 | 8 2 3 3 | 118 112 | (-) 7015 | -0.021716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.199016
Printed all double excitations greater than 0.019811
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7368 %
Double Excitation Contribution (+/-): 0.9097 % / 1.3534 %
||T1||/||T2|| : 6.5716
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 | | -0.407610 |
| 2 2 | 1 1 | 166 | | -0.516370 |
| 2 2 | 2 1 | 167 | | -0.315478 |
| 3 3 | 1 1 | 197 | | -0.516370 |
| 3 3 | 2 1 | 198 | | -0.315478 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | 0.038172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9486
Printed all single excitations greater than 0.197724
Printed all double excitations greater than 0.030088
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= 0.327351
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.286521 7.796623
2 0.327610 8.914718
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= 0.327610
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.286520 7.796609
2 0.327610 8.914710
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 -124.201835227182272
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8494 %
Double Excitation Contribution (+/-): 0.1901 % / 0.9604 %
||T1||/||T2|| : 9.2690
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 | | 0.945446 |
| 1 1 | 3 3 | 113 | | 0.235012 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.028374 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | -0.027465 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | 0.023611 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.027846 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.025674 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.025674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198846
Printed all double excitations greater than 0.021453
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0264 %
Double Excitation Contribution (+/-): 0.0923 % / 0.8813 %
||T1||/||T2|| : 10.0854
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 | | 0.968404 |
| 1 1 | 6 3 | 116 | | 0.203294 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.040558 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.026813 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | 0.023191 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.022944 |
| 1 1 1 1 | 8 2 3 3 | 118 112 | (-) 7015 | -0.021727 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.199024
Printed all double excitations greater than 0.019734
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.286520
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.286643 7.799966
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.286643
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.286643 7.799960
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 -124.242801563332478
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8523 %
Double Excitation Contribution (+/-): 0.1895 % / 0.9582 %
||T1||/||T2|| : 9.2807
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 | | 0.945449 |
| 1 1 | 3 3 | 113 | | 0.235062 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.028337 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | -0.027430 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | 0.023591 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.027841 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.025621 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.025621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198849
Printed all double excitations greater than 0.021426
*******************************************************************************
--------------------------
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= 0.565316
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2447074804 6.6588292671
2 0.3802560677 10.3472939557
3 0.5503092589 14.9746766786
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.284737339248721
@@ 2 2 -124.149188751929813
@@ 2 3 -123.979135560693436
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6588 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0762 %
Double Excitation Contribution : 5.9238 %
||T1||/||T2|| : 3.9851
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 | | 0.899393 |
| 2 1 | 2 3 | 64 | | 0.338293 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.088567 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.082924 |
| 2 1 1 1 | 22 32 3 2 | 84 87 | 14188 | -0.050892 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.054575 |
| 4 3 1 1 | 15 18 2 2 | 31 49 | 42539 | -0.050892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.193986
Printed all double excitations greater than 0.048678
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6291 %
Double Excitation Contribution : 7.3709 %
||T1||/||T2|| : 3.5450
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 | | -0.336849 |
| 2 1 | 2 3 | 64 | | 0.875968 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.117642 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.136022 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.076019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.192488
Printed all double excitations greater than 0.054299
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 51.3522 %
Double Excitation Contribution : 48.6478 %
||T1||/||T2|| : 1.0274
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 | | -0.164284 |
| 2 1 | 3 3 | 65 | | 0.675766 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.366236 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.291352 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.155565 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | -0.309395 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | -0.245101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9395
Printed all single excitations greater than 0.143321
Printed all double excitations greater than 0.139496
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= 0.550309
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244748 6.659928
2 0.380298 10.348422
3 0.550440 14.978227
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= 0.550440
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244748 6.659919
2 0.380297 10.348414
3 0.550439 14.978197
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -123.979006193579792
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0802 %
Double Excitation Contribution : 5.9198 %
||T1||/||T2|| : 3.9866
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 | | 0.899390 |
| 2 1 | 2 3 | 64 | | 0.338359 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.088502 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.082900 |
| 2 1 1 1 | 22 32 3 2 | 84 87 | 14188 | -0.050881 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.054571 |
| 4 3 1 1 | 15 18 2 2 | 31 49 | 42539 | -0.050881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.193990
Printed all double excitations greater than 0.048661
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6349 %
Double Excitation Contribution : 7.3651 %
||T1||/||T2|| : 3.5465
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 | | -0.336916 |
| 2 1 | 2 3 | 64 | | 0.875972 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.117554 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.135978 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.076011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.192494
Printed all double excitations greater than 0.054277
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 51.5387 %
Double Excitation Contribution : 48.4613 %
||T1||/||T2|| : 1.0313
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 | | -0.164324 |
| 2 1 | 3 3 | 65 | | 0.677085 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.365108 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.291052 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.155449 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | -0.308443 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | -0.244884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9395
Printed all single excitations greater than 0.143581
Printed all double excitations greater than 0.139228
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= 0.380297
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.245176 6.671578
2 0.380732 10.360234
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= 0.380732
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.245175 6.671553
2 0.380731 10.360210
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 -124.148714106252825
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6716 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1293 %
Double Excitation Contribution : 5.8707 %
||T1||/||T2|| : 4.0042
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 | | 0.899392 |
| 2 1 | 2 3 | 64 | | 0.339039 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.087919 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.082668 |
| 2 1 1 1 | 22 32 3 2 | 84 87 | 14188 | -0.050743 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.054523 |
| 4 3 1 1 | 15 18 2 2 | 31 49 | 42539 | -0.050743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.194041
Printed all double excitations greater than 0.048459
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7129 %
Double Excitation Contribution : 7.2871 %
||T1||/||T2|| : 3.5669
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 | | -0.337662 |
| 2 1 | 2 3 | 64 | | 0.876076 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.116619 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.135301 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.075859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.192575
Printed all double excitations greater than 0.053989
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.245175
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.245477 6.679778
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.245477
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.245477 6.679762
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 -124.283968068669978
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1628 %
Double Excitation Contribution : 5.8372 %
||T1||/||T2|| : 4.0164
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 | | 0.899447 |
| 2 1 | 2 3 | 64 | | 0.339371 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.087542 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.082510 |
| 2 1 1 1 | 22 32 3 2 | 84 87 | 14188 | -0.050649 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.054486 |
| 4 3 1 1 | 15 18 2 2 | 31 49 | 42539 | -0.050649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.194075
Printed all double excitations greater than 0.048321
*******************************************************************************
--------------------------
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= 0.567049
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1453442018 3.9550169171
2 0.3654145644 9.9434361083
3 0.5575805644 15.1725389649
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.384100617834662
@@ 2 2 -124.164030255188550
@@ 2 3 -123.971864255245578
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3869 %
Double Excitation Contribution (+/-): 0.0826 % / 0.5305 %
||T1||/||T2|| : 12.7325
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 | | 0.822146 |
| 2 1 | 2 3 | 64 | | 0.547408 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.026669 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.017121 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.017456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.199386
Printed all double excitations greater than 0.015660
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6189 %
Double Excitation Contribution (+/-): 0.1482 % / 1.2329 %
||T1||/||T2|| : 8.4502
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 | | -0.551913 |
| 2 1 | 2 3 | 64 | | 0.802748 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | 0.030294 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.049612 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.027438 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | 0.030955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.198614
Printed all double excitations greater than 0.023504
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 64.8847 %
Double Excitation Contribution (+/-): 0.7678 % / 34.3474 %
||T1||/||T2|| : 1.3593
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 | | -0.443837 |
| 2 1 | 3 3 | 65 | | 0.635180 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.388577 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.125507 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | -0.330190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9361
Printed all single excitations greater than 0.161102
Printed all double excitations greater than 0.118516
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= 0.557581
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145355 3.955311
2 0.365430 9.943860
3 0.557690 15.175511
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= 0.557690
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145355 3.955308
2 0.365430 9.943856
3 0.557689 15.175497
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -123.971755565041363
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3870 %
Double Excitation Contribution (+/-): 0.0826 % / 0.5305 %
||T1||/||T2|| : 12.7329
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 | | 0.822136 |
| 2 1 | 2 3 | 64 | | 0.547424 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.026667 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.017118 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.017455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.199386
Printed all double excitations greater than 0.015659
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6189 %
Double Excitation Contribution (+/-): 0.1482 % / 1.2329 %
||T1||/||T2|| : 8.4503
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 | | -0.551929 |
| 2 1 | 2 3 | 64 | | 0.802737 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | 0.030292 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.049606 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.027441 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | 0.030959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.198614
Printed all double excitations greater than 0.023504
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.3123 %
Double Excitation Contribution (+/-): 0.7581 % / 33.9296 %
||T1||/||T2|| : 1.3722
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 | | -0.440919 |
| 2 1 | 3 3 | 65 | | 0.640432 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.385919 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.124760 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | -0.328057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9363
Printed all single excitations greater than 0.161632
Printed all double excitations greater than 0.117793
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= 0.365430
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145636 3.962966
2 0.365944 9.957849
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= 0.365944
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145636 3.962953
2 0.365944 9.957830
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 -124.163501301070099
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3936 %
Double Excitation Contribution (+/-): 0.0816 % / 0.5248 %
||T1||/||T2|| : 12.8025
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 | | 0.821876 |
| 2 1 | 2 3 | 64 | | 0.547842 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.026494 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.017067 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.017374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.199393
Printed all double excitations greater than 0.015575
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6383 %
Double Excitation Contribution (+/-): 0.1448 % / 1.2169 %
||T1||/||T2|| : 8.5111
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 | | -0.552516 |
| 2 1 | 2 3 | 64 | | 0.802434 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | 0.029726 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.049356 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.027387 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | 0.030894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.198634
Printed all double excitations greater than 0.023338
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.145636
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145910 3.970418
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.145910
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145910 3.970412
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 -124.383534869125384
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3997 %
Double Excitation Contribution (+/-): 0.0807 % / 0.5195 %
||T1||/||T2|| : 12.8684
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 | | 0.821648 |
| 2 1 | 2 3 | 64 | | 0.548216 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.026333 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.017020 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.017305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.199399
Printed all double excitations greater than 0.015495
*******************************************************************************
--------------------------
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= 0.565316
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2447074804 6.6588292671
2 0.3802560677 10.3472939557
3 0.5503092589 14.9746766786
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.284737339248707
@@ 3 2 -124.149188751929913
@@ 3 3 -123.979135560693464
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6588 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0762 %
Double Excitation Contribution : 5.9238 %
||T1||/||T2|| : 3.9851
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 | | 0.899393 |
| 3 1 | 2 3 | 64 | | 0.338293 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.088567 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.082924 |
| 3 1 1 1 | 22 32 3 2 | 84 87 | 14188 | 0.050892 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.054575 |
| 4 2 1 1 | 15 18 2 2 | 31 49 | 42539 | -0.050892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.193986
Printed all double excitations greater than 0.048678
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6291 %
Double Excitation Contribution : 7.3709 %
||T1||/||T2|| : 3.5450
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 | | -0.336849 |
| 3 1 | 2 3 | 64 | | 0.875968 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.117642 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.136022 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.076019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.192488
Printed all double excitations greater than 0.054299
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 51.3522 %
Double Excitation Contribution : 48.6478 %
||T1||/||T2|| : 1.0274
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 | | -0.164284 |
| 3 1 | 3 3 | 65 | | 0.675766 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.366236 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.291352 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.155565 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | -0.309395 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | -0.245101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9395
Printed all single excitations greater than 0.143321
Printed all double excitations greater than 0.139496
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= 0.550309
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244748 6.659928
2 0.380298 10.348422
3 0.550440 14.978227
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= 0.550440
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244748 6.659919
2 0.380297 10.348414
3 0.550439 14.978197
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -123.979006193579835
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0802 %
Double Excitation Contribution : 5.9198 %
||T1||/||T2|| : 3.9866
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 | | 0.899390 |
| 3 1 | 2 3 | 64 | | 0.338359 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.088502 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.082900 |
| 3 1 1 1 | 22 32 3 2 | 84 87 | 14188 | 0.050881 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.054571 |
| 4 2 1 1 | 15 18 2 2 | 31 49 | 42539 | -0.050881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.193990
Printed all double excitations greater than 0.048661
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6349 %
Double Excitation Contribution : 7.3651 %
||T1||/||T2|| : 3.5465
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 | | -0.336916 |
| 3 1 | 2 3 | 64 | | 0.875972 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.117554 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.135978 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.076011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.192494
Printed all double excitations greater than 0.054277
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 51.5387 %
Double Excitation Contribution : 48.4613 %
||T1||/||T2|| : 1.0313
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 | | -0.164324 |
| 3 1 | 3 3 | 65 | | 0.677085 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.365108 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.291052 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.155449 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | -0.308443 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | -0.244884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9395
Printed all single excitations greater than 0.143581
Printed all double excitations greater than 0.139228
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= 0.380297
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.245176 6.671578
2 0.380732 10.360234
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= 0.380732
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.245175 6.671553
2 0.380731 10.360210
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 -124.148714106252939
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6716 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1293 %
Double Excitation Contribution : 5.8707 %
||T1||/||T2|| : 4.0042
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 | | 0.899392 |
| 3 1 | 2 3 | 64 | | 0.339039 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.087919 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.082668 |
| 3 1 1 1 | 22 32 3 2 | 84 87 | 14188 | 0.050743 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.054523 |
| 4 2 1 1 | 15 18 2 2 | 31 49 | 42539 | -0.050743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.194041
Printed all double excitations greater than 0.048459
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7129 %
Double Excitation Contribution : 7.2871 %
||T1||/||T2|| : 3.5669
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 | | -0.337662 |
| 3 1 | 2 3 | 64 | | 0.876076 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.116619 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.135301 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.075859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.192575
Printed all double excitations greater than 0.053989
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.245175
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.245477 6.679778
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.245477
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.245477 6.679762
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 -124.283968068669964
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1628 %
Double Excitation Contribution : 5.8372 %
||T1||/||T2|| : 4.0164
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 | | 0.899447 |
| 3 1 | 2 3 | 64 | | 0.339371 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.087542 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.082510 |
| 3 1 1 1 | 22 32 3 2 | 84 87 | 14188 | 0.050649 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.054486 |
| 4 2 1 1 | 15 18 2 2 | 31 49 | 42539 | -0.050649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.194075
Printed all double excitations greater than 0.048321
*******************************************************************************
--------------------------
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= 0.567049
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1453442018 3.9550169171
2 0.3654145644 9.9434361083
3 0.5575805644 15.1725389649
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.384100617834662
@@ 3 2 -124.164030255188635
@@ 3 3 -123.971864255245592
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3869 %
Double Excitation Contribution (+/-): 0.0826 % / 0.5305 %
||T1||/||T2|| : 12.7325
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 | | 0.822146 |
| 3 1 | 2 3 | 64 | | 0.547408 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.026669 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.017121 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.017456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.199386
Printed all double excitations greater than 0.015660
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6189 %
Double Excitation Contribution (+/-): 0.1482 % / 1.2329 %
||T1||/||T2|| : 8.4502
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 | | -0.551913 |
| 3 1 | 2 3 | 64 | | 0.802748 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.030294 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.049612 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.027438 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | 0.030955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.198614
Printed all double excitations greater than 0.023504
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 64.8847 %
Double Excitation Contribution (+/-): 0.7678 % / 34.3474 %
||T1||/||T2|| : 1.3593
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 | | -0.443837 |
| 3 1 | 3 3 | 65 | | 0.635180 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.388577 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.125507 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | -0.330190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9361
Printed all single excitations greater than 0.161102
Printed all double excitations greater than 0.118516
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= 0.557581
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145355 3.955311
2 0.365430 9.943860
3 0.557690 15.175511
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= 0.557690
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145355 3.955308
2 0.365430 9.943856
3 0.557689 15.175497
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -123.971755565041363
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3870 %
Double Excitation Contribution (+/-): 0.0826 % / 0.5305 %
||T1||/||T2|| : 12.7329
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 | | 0.822136 |
| 3 1 | 2 3 | 64 | | 0.547424 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.026667 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.017118 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.017455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.199386
Printed all double excitations greater than 0.015659
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6189 %
Double Excitation Contribution (+/-): 0.1482 % / 1.2329 %
||T1||/||T2|| : 8.4503
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 | | -0.551929 |
| 3 1 | 2 3 | 64 | | 0.802737 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.030292 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.049606 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.027441 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | 0.030959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.198614
Printed all double excitations greater than 0.023504
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.3123 %
Double Excitation Contribution (+/-): 0.7581 % / 33.9296 %
||T1||/||T2|| : 1.3722
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 | | -0.440919 |
| 3 1 | 3 3 | 65 | | 0.640432 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.385919 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.124760 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | -0.328057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9363
Printed all single excitations greater than 0.161632
Printed all double excitations greater than 0.117793
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= 0.365430
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145636 3.962966
2 0.365944 9.957849
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= 0.365944
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145636 3.962953
2 0.365944 9.957830
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 -124.163501301070198
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3936 %
Double Excitation Contribution (+/-): 0.0816 % / 0.5248 %
||T1||/||T2|| : 12.8025
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 | | 0.821876 |
| 3 1 | 2 3 | 64 | | 0.547842 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.026494 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.017067 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.017374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.199393
Printed all double excitations greater than 0.015575
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6383 %
Double Excitation Contribution (+/-): 0.1448 % / 1.2169 %
||T1||/||T2|| : 8.5111
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 | | -0.552516 |
| 3 1 | 2 3 | 64 | | 0.802434 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.029726 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.049356 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.027387 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | 0.030894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.198634
Printed all double excitations greater than 0.023338
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.145636
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145910 3.970418
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.145910
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145910 3.970412
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 -124.383534869125370
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3997 %
Double Excitation Contribution (+/-): 0.0807 % / 0.5195 %
||T1||/||T2|| : 12.8684
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 | | 0.821648 |
| 3 1 | 2 3 | 64 | | 0.548216 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.026333 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.017020 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.017305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.199399
Printed all double excitations greater than 0.015495
*******************************************************************************
--------------------------
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= 0.509108
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4141187098 11.2687433208
2 0.5019453820 13.6586286431
3 0.5046874157 13.7332431752
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.115326109811946
@@ 4 2 -124.027499437568238
@@ 4 3 -124.024757403882631
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.3466 %
Double Excitation Contribution : 74.6534 %
||T1||/||T2|| : 0.5827
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 | | -0.128432 |
| 3 2 | 1 1 | 49 | | -0.128432 |
| 4 1 | 1 3 | 33 | | 0.441137 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.583224 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.398332 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.398332 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.222943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.100691
Printed all double excitations greater than 0.172804
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0595 %
Double Excitation Contribution : 8.9405 %
||T1||/||T2|| : 3.1914
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 | | -0.573080 |
| 2 3 | 2 1 | 81 | | -0.332864 |
| 3 2 | 1 1 | 49 | | 0.573080 |
| 3 2 | 2 1 | 50 | | 0.332864 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.027413 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.027413 |
| 4 2 2 1 | 4 1 1 3 | 97 63 | 10265 | 0.030869 |
| 4 2 2 1 | 9 1 1 3 | 102 63 | 10270 | 0.014214 |
| 4 2 2 1 | 4 2 1 3 | 97 64 | 10429 | 0.023888 |
| 4 2 2 1 | 9 2 1 3 | 102 64 | 10434 | 0.013426 |
| 1 2 3 1 | 40 1 1 3 | 149 63 | 10317 | 0.030869 |
| 1 2 3 1 | 41 1 1 3 | 150 63 | 10318 | 0.014214 |
| 1 2 3 1 | 40 2 1 3 | 149 64 | 10481 | 0.023888 |
| 1 2 3 1 | 41 2 1 3 | 150 64 | 10482 | 0.013426 |
| 3 1 1 2 | 1 1 3 1 | 63 94 | 15315 | -0.030869 |
| 3 1 1 2 | 2 1 3 1 | 64 94 | 15316 | -0.023888 |
| 3 1 1 2 | 1 2 3 1 | 63 95 | 15479 | -0.014214 |
| 3 1 1 2 | 2 2 3 1 | 64 95 | 15480 | -0.013426 |
| 3 1 1 2 | 1 20 3 1 | 63 113 | 18431 | 0.030869 |
| 3 1 1 2 | 2 20 3 1 | 64 113 | 18432 | 0.023888 |
| 3 1 1 2 | 1 25 3 1 | 63 118 | 19251 | 0.014214 |
| 3 1 1 2 | 2 25 3 1 | 64 118 | 19252 | 0.013426 |
| 4 1 1 1 | 11 45 1 2 | 11 100 | 37797 | 0.013978 |
| 4 1 1 1 | 7 46 1 2 | 7 101 | 37903 | 0.036060 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | 0.015056 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.023512 |
| 4 1 1 1 | 10 46 1 2 | 10 101 | 37906 | 0.021544 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | 37907 | -0.028529 |
| 4 1 1 1 | 12 46 1 2 | 12 101 | 37908 | 0.018946 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | 37910 | 0.020085 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | 38130 | 0.043058 |
| 4 1 1 1 | 16 48 1 2 | 16 103 | 38132 | 0.019259 |
| 4 1 1 1 | 1 48 2 2 | 17 103 | 38133 | 0.016172 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | 38134 | -0.025946 |
| 4 1 1 1 | 5 48 2 2 | 21 103 | 38137 | 0.013181 |
| 4 1 1 1 | 12 52 2 2 | 28 107 | 38584 | 0.013920 |
| 4 1 1 1 | 3 54 3 2 | 35 109 | 38811 | -0.012852 |
| 4 1 1 1 | 8 54 1 3 | 8 164 | 44834 | -0.013978 |
| 4 1 1 1 | 4 55 1 3 | 4 165 | 44940 | -0.036060 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | -0.015056 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | -0.023512 |
| 4 1 1 1 | 7 55 1 3 | 7 165 | 44943 | 0.021544 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | 44944 | 0.028529 |
| 4 1 1 1 | 9 55 1 3 | 9 165 | 44945 | -0.018946 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | 44947 | -0.020085 |
| 3 1 2 1 | 12 13 1 2 | 60 68 | 34326 | -0.021544 |
| 3 1 2 1 | 13 13 1 2 | 61 68 | 34327 | -0.016172 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | 37848 | -0.012529 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | 37850 | 0.017553 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | 37855 | 0.026295 |
| 3 1 2 1 | 29 45 1 2 | 77 100 | 37863 | 0.012421 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.055785 |
| 3 1 2 1 | 15 46 1 2 | 63 101 | 37959 | -0.038291 |
| 3 1 2 1 | 16 46 1 2 | 64 101 | 37960 | -0.036122 |
| 3 1 2 1 | 18 46 1 2 | 66 101 | 37962 | 0.029927 |
| 3 1 2 1 | 19 46 1 2 | 67 101 | 37963 | -0.019663 |
| 3 1 2 1 | 28 47 1 2 | 76 102 | 38082 | 0.016468 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | -0.032924 |
| 3 1 2 1 | 22 48 1 2 | 70 103 | 38186 | -0.026745 |
| 3 1 2 1 | 23 48 1 2 | 71 103 | 38187 | -0.019866 |
| 3 1 2 1 | 25 48 1 2 | 73 103 | 38189 | 0.016276 |
| 3 1 2 1 | 26 48 1 2 | 74 103 | 38190 | -0.012360 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | 44885 | 0.012529 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | 44887 | -0.017553 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | 44892 | -0.026295 |
| 3 1 2 1 | 26 54 1 3 | 74 164 | 44900 | -0.012421 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.055785 |
| 3 1 2 1 | 12 55 1 3 | 60 165 | 44996 | 0.037764 |
| 3 1 2 1 | 13 55 1 3 | 61 165 | 44997 | 0.031578 |
| 3 1 2 1 | 15 55 1 3 | 63 165 | 44999 | -0.023948 |
| 3 1 2 1 | 16 55 1 3 | 64 165 | 45000 | 0.017145 |
| 2 1 3 1 | 12 13 1 2 | 91 68 | 34357 | 0.021544 |
| 2 1 3 1 | 13 13 1 2 | 92 68 | 34358 | 0.016172 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.055785 |
| 2 1 3 1 | 15 46 1 2 | 94 101 | 37990 | -0.037764 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | 37991 | -0.031578 |
| 2 1 3 1 | 18 46 1 2 | 97 101 | 37993 | 0.023948 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | 37994 | -0.017145 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | -0.033450 |
| 2 1 3 1 | 22 48 1 2 | 101 103 | 38217 | -0.026745 |
| 2 1 3 1 | 23 48 1 2 | 102 103 | 38218 | -0.017216 |
| 2 1 3 1 | 25 48 1 2 | 104 103 | 38220 | 0.012414 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.055785 |
| 2 1 3 1 | 12 55 1 3 | 91 165 | 45027 | 0.038291 |
| 2 1 3 1 | 13 55 1 3 | 92 165 | 45028 | 0.036122 |
| 2 1 3 1 | 15 55 1 3 | 94 165 | 45030 | -0.029927 |
| 2 1 3 1 | 16 55 1 3 | 95 165 | 45031 | 0.019663 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | 45167 | -0.043058 |
| 4 2 1 2 | 13 2 1 1 | 13 167 | 45169 | -0.019259 |
| 4 2 1 2 | 14 2 1 1 | 14 167 | 45170 | 0.016172 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | 45171 | 0.025946 |
| 4 2 1 2 | 2 2 2 1 | 18 167 | 45174 | -0.013181 |
| 4 2 1 2 | 9 6 2 1 | 25 171 | 45621 | -0.013920 |
| 4 2 1 2 | 16 8 2 1 | 32 173 | 45848 | 0.012852 |
| 3 2 2 2 | 25 1 1 1 | 73 166 | 45119 | -0.016468 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | 0.033450 |
| 3 2 2 2 | 19 2 1 1 | 67 167 | 45223 | 0.026745 |
| 3 2 2 2 | 20 2 1 1 | 68 167 | 45224 | 0.017216 |
| 3 2 2 2 | 22 2 1 1 | 70 167 | 45226 | -0.012414 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | 0.032924 |
| 2 2 3 2 | 19 2 1 1 | 98 167 | 45254 | 0.026745 |
| 2 2 3 2 | 20 2 1 1 | 99 167 | 45255 | 0.019866 |
| 2 2 3 2 | 22 2 1 1 | 101 167 | 45257 | -0.016276 |
| 2 2 3 2 | 23 2 1 1 | 102 167 | 45258 | 0.012360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.190850
Printed all double excitations greater than 0.011960
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4680 %
Double Excitation Contribution : 8.5320 %
||T1||/||T2|| : 3.2742
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 | | 0.525846 |
| 2 3 | 2 1 | 81 | | 0.300237 |
| 3 2 | 1 1 | 49 | | 0.525846 |
| 3 2 | 2 1 | 50 | | 0.300237 |
| 4 1 | 1 3 | 33 | | 0.395695 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 63 32 | 5147 | -0.013362 |
| 3 2 1 1 | 2 1 3 2 | 64 32 | 5148 | -0.012228 |
| 3 2 1 1 | 1 1 2 3 | 32 63 | 10200 | -0.013362 |
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.035591 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.019428 |
| 3 2 1 1 | 1 2 2 3 | 32 64 | 10364 | -0.012228 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.019428 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.014409 |
| 4 2 2 1 | 3 1 1 3 | 96 63 | 10264 | -0.012676 |
| 4 2 2 1 | 4 1 1 3 | 97 63 | 10265 | 0.024650 |
| 4 2 2 1 | 4 2 1 3 | 97 64 | 10429 | 0.020629 |
| 1 2 3 1 | 40 1 1 3 | 149 63 | 10317 | -0.023006 |
| 1 2 3 1 | 41 1 1 3 | 150 63 | 10318 | -0.013304 |
| 1 2 3 1 | 40 2 1 3 | 149 64 | 10481 | -0.013738 |
| 1 2 3 1 | 41 2 1 3 | 150 64 | 10482 | -0.011827 |
| 3 1 1 2 | 1 1 3 1 | 63 94 | 15315 | -0.023006 |
| 3 1 1 2 | 2 1 3 1 | 64 94 | 15316 | -0.013738 |
| 3 1 1 2 | 1 2 3 1 | 63 95 | 15479 | -0.013304 |
| 3 1 1 2 | 2 2 3 1 | 64 95 | 15480 | -0.011827 |
| 3 1 1 2 | 1 19 3 1 | 63 112 | 18267 | -0.012676 |
| 3 1 1 2 | 1 20 3 1 | 63 113 | 18431 | -0.024650 |
| 3 1 1 2 | 2 20 3 1 | 64 113 | 18432 | -0.020629 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | -0.045415 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | 0.021751 |
| 4 1 1 1 | 7 13 1 2 | 7 68 | 34273 | -0.037255 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | 34275 | 0.027174 |
| 4 1 1 1 | 11 13 1 2 | 11 68 | 34277 | -0.020975 |
| 4 1 1 1 | 12 13 1 2 | 12 68 | 34278 | -0.025802 |
| 4 1 1 1 | 11 45 1 2 | 11 100 | 37797 | 0.012979 |
| 4 1 1 1 | 7 46 1 2 | 7 101 | 37903 | 0.030360 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | 0.013050 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.018329 |
| 4 1 1 1 | 10 46 1 2 | 10 101 | 37906 | 0.018314 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | 37907 | -0.024771 |
| 4 1 1 1 | 12 46 1 2 | 12 101 | 37908 | 0.016991 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | 37910 | 0.017200 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | 38130 | 0.038201 |
| 4 1 1 1 | 16 48 1 2 | 16 103 | 38132 | 0.015543 |
| 4 1 1 1 | 1 48 2 2 | 17 103 | 38133 | 0.014161 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | 38134 | -0.022975 |
| 4 1 1 1 | 12 52 2 2 | 28 107 | 38584 | 0.013067 |
| 4 1 1 1 | 8 54 1 3 | 8 164 | 44834 | 0.012979 |
| 4 1 1 1 | 4 55 1 3 | 4 165 | 44940 | 0.030360 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | 0.013050 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | 0.018329 |
| 4 1 1 1 | 7 55 1 3 | 7 165 | 44943 | -0.018314 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | 44944 | -0.024771 |
| 4 1 1 1 | 9 55 1 3 | 9 165 | 44945 | 0.016991 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | 44947 | 0.017200 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | 37850 | 0.016263 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | 37855 | 0.024143 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.057528 |
| 3 1 2 1 | 15 46 1 2 | 63 101 | 37959 | -0.038546 |
| 3 1 2 1 | 16 46 1 2 | 64 101 | 37960 | -0.034726 |
| 3 1 2 1 | 18 46 1 2 | 66 101 | 37962 | 0.028148 |
| 3 1 2 1 | 19 46 1 2 | 67 101 | 37963 | -0.018794 |
| 3 1 2 1 | 28 47 1 2 | 76 102 | 38082 | 0.014826 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | -0.033897 |
| 3 1 2 1 | 22 48 1 2 | 70 103 | 38186 | -0.026048 |
| 3 1 2 1 | 23 48 1 2 | 71 103 | 38187 | -0.018890 |
| 3 1 2 1 | 25 48 1 2 | 73 103 | 38189 | 0.014953 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | 44887 | 0.016263 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | 44892 | 0.024143 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.052695 |
| 3 1 2 1 | 12 55 1 3 | 60 165 | 44996 | -0.036084 |
| 3 1 2 1 | 13 55 1 3 | 61 165 | 44997 | -0.029526 |
| 3 1 2 1 | 15 55 1 3 | 63 165 | 44999 | 0.021753 |
| 3 1 2 1 | 16 55 1 3 | 64 165 | 45000 | -0.015872 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.052695 |
| 2 1 3 1 | 15 46 1 2 | 94 101 | 37990 | -0.036084 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | 37991 | -0.029526 |
| 2 1 3 1 | 18 46 1 2 | 97 101 | 37993 | 0.021753 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | 37994 | -0.015872 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | -0.032002 |
| 2 1 3 1 | 22 48 1 2 | 101 103 | 38217 | -0.026310 |
| 2 1 3 1 | 23 48 1 2 | 102 103 | 38218 | -0.016066 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.057528 |
| 2 1 3 1 | 12 55 1 3 | 91 165 | 45027 | -0.038546 |
| 2 1 3 1 | 13 55 1 3 | 92 165 | 45028 | -0.034726 |
| 2 1 3 1 | 15 55 1 3 | 94 165 | 45030 | 0.028148 |
| 2 1 3 1 | 16 55 1 3 | 95 165 | 45031 | -0.018794 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | 45167 | 0.038201 |
| 4 2 1 2 | 13 2 1 1 | 13 167 | 45169 | 0.015543 |
| 4 2 1 2 | 14 2 1 1 | 14 167 | 45170 | -0.014161 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | 45171 | -0.022975 |
| 4 2 1 2 | 9 6 2 1 | 25 171 | 45621 | 0.013067 |
| 3 2 2 2 | 25 1 1 1 | 73 166 | 45119 | 0.014826 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | -0.032002 |
| 3 2 2 2 | 19 2 1 1 | 67 167 | 45223 | -0.026310 |
| 3 2 2 2 | 20 2 1 1 | 68 167 | 45224 | -0.016066 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | -0.033897 |
| 2 2 3 2 | 19 2 1 1 | 98 167 | 45254 | -0.026048 |
| 2 2 3 2 | 20 2 1 1 | 99 167 | 45255 | -0.018890 |
| 2 2 3 2 | 22 2 1 1 | 101 167 | 45257 | 0.014953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.191278
Printed all double excitations greater than 0.011684
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= 0.504687
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.414160 11.269862
2 0.501959 13.658996
3 0.504697 13.733516
Converged root to diff. -0.000010 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -124.024747361004543
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.3468 %
Double Excitation Contribution : 74.6532 %
||T1||/||T2|| : 0.5827
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 | | -0.128422 |
| 3 2 | 1 1 | 49 | | -0.128422 |
| 4 1 | 1 3 | 33 | | 0.441147 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.583223 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.398332 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.398332 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.222944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.100691
Printed all double excitations greater than 0.172804
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0646 %
Double Excitation Contribution : 8.9354 %
||T1||/||T2|| : 3.1924
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 | | -0.573103 |
| 2 3 | 2 1 | 81 | | -0.332863 |
| 3 2 | 1 1 | 49 | | 0.573103 |
| 3 2 | 2 1 | 50 | | 0.332863 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.027403 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.027403 |
| 4 2 2 1 | 4 1 1 3 | 97 63 | 10265 | 0.030860 |
| 4 2 2 1 | 9 1 1 3 | 102 63 | 10270 | 0.014213 |
| 4 2 2 1 | 4 2 1 3 | 97 64 | 10429 | 0.023880 |
| 4 2 2 1 | 9 2 1 3 | 102 64 | 10434 | 0.013424 |
| 1 2 3 1 | 40 1 1 3 | 149 63 | 10317 | 0.030860 |
| 1 2 3 1 | 41 1 1 3 | 150 63 | 10318 | 0.014213 |
| 1 2 3 1 | 40 2 1 3 | 149 64 | 10481 | 0.023880 |
| 1 2 3 1 | 41 2 1 3 | 150 64 | 10482 | 0.013424 |
| 3 1 1 2 | 1 1 3 1 | 63 94 | 15315 | -0.030860 |
| 3 1 1 2 | 2 1 3 1 | 64 94 | 15316 | -0.023880 |
| 3 1 1 2 | 1 2 3 1 | 63 95 | 15479 | -0.014213 |
| 3 1 1 2 | 2 2 3 1 | 64 95 | 15480 | -0.013424 |
| 3 1 1 2 | 1 20 3 1 | 63 113 | 18431 | 0.030860 |
| 3 1 1 2 | 2 20 3 1 | 64 113 | 18432 | 0.023880 |
| 3 1 1 2 | 1 25 3 1 | 63 118 | 19251 | 0.014213 |
| 3 1 1 2 | 2 25 3 1 | 64 118 | 19252 | 0.013424 |
| 4 1 1 1 | 11 45 1 2 | 11 100 | 37797 | 0.013976 |
| 4 1 1 1 | 7 46 1 2 | 7 101 | 37903 | 0.036053 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | 0.015053 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.023507 |
| 4 1 1 1 | 10 46 1 2 | 10 101 | 37906 | 0.021540 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | 37907 | -0.028523 |
| 4 1 1 1 | 12 46 1 2 | 12 101 | 37908 | 0.018942 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | 37910 | 0.020081 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | 38130 | 0.043048 |
| 4 1 1 1 | 16 48 1 2 | 16 103 | 38132 | 0.019256 |
| 4 1 1 1 | 1 48 2 2 | 17 103 | 38133 | 0.016169 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | 38134 | -0.025941 |
| 4 1 1 1 | 5 48 2 2 | 21 103 | 38137 | 0.013178 |
| 4 1 1 1 | 12 52 2 2 | 28 107 | 38584 | 0.013918 |
| 4 1 1 1 | 3 54 3 2 | 35 109 | 38811 | -0.012850 |
| 4 1 1 1 | 8 54 1 3 | 8 164 | 44834 | -0.013976 |
| 4 1 1 1 | 4 55 1 3 | 4 165 | 44940 | -0.036053 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | -0.015053 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | -0.023507 |
| 4 1 1 1 | 7 55 1 3 | 7 165 | 44943 | 0.021540 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | 44944 | 0.028523 |
| 4 1 1 1 | 9 55 1 3 | 9 165 | 44945 | -0.018942 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | 44947 | -0.020081 |
| 3 1 2 1 | 12 13 1 2 | 60 68 | 34326 | -0.021540 |
| 3 1 2 1 | 13 13 1 2 | 61 68 | 34327 | -0.016169 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | 37848 | -0.012524 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | 37850 | 0.017546 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | 37855 | 0.026288 |
| 3 1 2 1 | 29 45 1 2 | 77 100 | 37863 | 0.012420 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.055756 |
| 3 1 2 1 | 15 46 1 2 | 63 101 | 37959 | -0.038273 |
| 3 1 2 1 | 16 46 1 2 | 64 101 | 37960 | -0.036113 |
| 3 1 2 1 | 18 46 1 2 | 66 101 | 37962 | 0.029919 |
| 3 1 2 1 | 19 46 1 2 | 67 101 | 37963 | -0.019663 |
| 3 1 2 1 | 28 47 1 2 | 76 102 | 38082 | 0.016462 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | -0.032907 |
| 3 1 2 1 | 22 48 1 2 | 70 103 | 38186 | -0.026732 |
| 3 1 2 1 | 23 48 1 2 | 71 103 | 38187 | -0.019860 |
| 3 1 2 1 | 25 48 1 2 | 73 103 | 38189 | 0.016271 |
| 3 1 2 1 | 26 48 1 2 | 74 103 | 38190 | -0.012359 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | 44885 | 0.012524 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | 44887 | -0.017546 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | 44892 | -0.026288 |
| 3 1 2 1 | 26 54 1 3 | 74 164 | 44900 | -0.012420 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.055756 |
| 3 1 2 1 | 12 55 1 3 | 60 165 | 44996 | 0.037746 |
| 3 1 2 1 | 13 55 1 3 | 61 165 | 44997 | 0.031568 |
| 3 1 2 1 | 15 55 1 3 | 63 165 | 44999 | -0.023941 |
| 3 1 2 1 | 16 55 1 3 | 64 165 | 45000 | 0.017145 |
| 2 1 3 1 | 12 13 1 2 | 91 68 | 34357 | 0.021540 |
| 2 1 3 1 | 13 13 1 2 | 92 68 | 34358 | 0.016169 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.055756 |
| 2 1 3 1 | 15 46 1 2 | 94 101 | 37990 | -0.037746 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | 37991 | -0.031568 |
| 2 1 3 1 | 18 46 1 2 | 97 101 | 37993 | 0.023941 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | 37994 | -0.017145 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | -0.033434 |
| 2 1 3 1 | 22 48 1 2 | 101 103 | 38217 | -0.026732 |
| 2 1 3 1 | 23 48 1 2 | 102 103 | 38218 | -0.017211 |
| 2 1 3 1 | 25 48 1 2 | 104 103 | 38220 | 0.012409 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.055756 |
| 2 1 3 1 | 12 55 1 3 | 91 165 | 45027 | 0.038273 |
| 2 1 3 1 | 13 55 1 3 | 92 165 | 45028 | 0.036113 |
| 2 1 3 1 | 15 55 1 3 | 94 165 | 45030 | -0.029919 |
| 2 1 3 1 | 16 55 1 3 | 95 165 | 45031 | 0.019663 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | 45167 | -0.043048 |
| 4 2 1 2 | 13 2 1 1 | 13 167 | 45169 | -0.019256 |
| 4 2 1 2 | 14 2 1 1 | 14 167 | 45170 | 0.016169 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | 45171 | 0.025941 |
| 4 2 1 2 | 2 2 2 1 | 18 167 | 45174 | -0.013178 |
| 4 2 1 2 | 9 6 2 1 | 25 171 | 45621 | -0.013918 |
| 4 2 1 2 | 16 8 2 1 | 32 173 | 45848 | 0.012850 |
| 3 2 2 2 | 25 1 1 1 | 73 166 | 45119 | -0.016462 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | 0.033434 |
| 3 2 2 2 | 19 2 1 1 | 67 167 | 45223 | 0.026732 |
| 3 2 2 2 | 20 2 1 1 | 68 167 | 45224 | 0.017211 |
| 3 2 2 2 | 22 2 1 1 | 70 167 | 45226 | -0.012409 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | 0.032907 |
| 2 2 3 2 | 19 2 1 1 | 98 167 | 45254 | 0.026732 |
| 2 2 3 2 | 20 2 1 1 | 99 167 | 45255 | 0.019860 |
| 2 2 3 2 | 22 2 1 1 | 101 167 | 45257 | -0.016271 |
| 2 2 3 2 | 23 2 1 1 | 102 167 | 45258 | 0.012359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.190856
Printed all double excitations greater than 0.011957
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4721 %
Double Excitation Contribution : 8.5279 %
||T1||/||T2|| : 3.2751
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 | | 0.525862 |
| 2 3 | 2 1 | 81 | | 0.300245 |
| 3 2 | 1 1 | 49 | | 0.525862 |
| 3 2 | 2 1 | 50 | | 0.300245 |
| 4 1 | 1 3 | 33 | | 0.395693 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 63 32 | 5147 | -0.013358 |
| 3 2 1 1 | 2 1 3 2 | 64 32 | 5148 | -0.012224 |
| 3 2 1 1 | 1 1 2 3 | 32 63 | 10200 | -0.013358 |
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.035598 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.019429 |
| 3 2 1 1 | 1 2 2 3 | 32 64 | 10364 | -0.012224 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.019429 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.014406 |
| 4 2 2 1 | 3 1 1 3 | 96 63 | 10264 | -0.012671 |
| 4 2 2 1 | 4 1 1 3 | 97 63 | 10265 | 0.024643 |
| 4 2 2 1 | 4 2 1 3 | 97 64 | 10429 | 0.020623 |
| 1 2 3 1 | 40 1 1 3 | 149 63 | 10317 | -0.023002 |
| 1 2 3 1 | 41 1 1 3 | 150 63 | 10318 | -0.013303 |
| 1 2 3 1 | 40 2 1 3 | 149 64 | 10481 | -0.013736 |
| 1 2 3 1 | 41 2 1 3 | 150 64 | 10482 | -0.011826 |
| 3 1 1 2 | 1 1 3 1 | 63 94 | 15315 | -0.023002 |
| 3 1 1 2 | 2 1 3 1 | 64 94 | 15316 | -0.013736 |
| 3 1 1 2 | 1 2 3 1 | 63 95 | 15479 | -0.013303 |
| 3 1 1 2 | 2 2 3 1 | 64 95 | 15480 | -0.011826 |
| 3 1 1 2 | 1 19 3 1 | 63 112 | 18267 | -0.012671 |
| 3 1 1 2 | 1 20 3 1 | 63 113 | 18431 | -0.024643 |
| 3 1 1 2 | 2 20 3 1 | 64 113 | 18432 | -0.020623 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | -0.045409 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | 0.021752 |
| 4 1 1 1 | 7 13 1 2 | 7 68 | 34273 | -0.037252 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | 34275 | 0.027173 |
| 4 1 1 1 | 11 13 1 2 | 11 68 | 34277 | -0.020974 |
| 4 1 1 1 | 12 13 1 2 | 12 68 | 34278 | -0.025802 |
| 4 1 1 1 | 11 45 1 2 | 11 100 | 37797 | 0.012977 |
| 4 1 1 1 | 7 46 1 2 | 7 101 | 37903 | 0.030354 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | 0.013044 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.018323 |
| 4 1 1 1 | 10 46 1 2 | 10 101 | 37906 | 0.018310 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | 37907 | -0.024767 |
| 4 1 1 1 | 12 46 1 2 | 12 101 | 37908 | 0.016987 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | 37910 | 0.017196 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | 38130 | 0.038192 |
| 4 1 1 1 | 16 48 1 2 | 16 103 | 38132 | 0.015539 |
| 4 1 1 1 | 1 48 2 2 | 17 103 | 38133 | 0.014159 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | 38134 | -0.022971 |
| 4 1 1 1 | 12 52 2 2 | 28 107 | 38584 | 0.013065 |
| 4 1 1 1 | 8 54 1 3 | 8 164 | 44834 | 0.012977 |
| 4 1 1 1 | 4 55 1 3 | 4 165 | 44940 | 0.030354 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | 0.013044 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | 0.018323 |
| 4 1 1 1 | 7 55 1 3 | 7 165 | 44943 | -0.018310 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | 44944 | -0.024767 |
| 4 1 1 1 | 9 55 1 3 | 9 165 | 44945 | 0.016987 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | 44947 | 0.017196 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | 37850 | 0.016256 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | 37855 | 0.024137 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.057502 |
| 3 1 2 1 | 15 46 1 2 | 63 101 | 37959 | -0.038529 |
| 3 1 2 1 | 16 46 1 2 | 64 101 | 37960 | -0.034716 |
| 3 1 2 1 | 18 46 1 2 | 66 101 | 37962 | 0.028141 |
| 3 1 2 1 | 19 46 1 2 | 67 101 | 37963 | -0.018793 |
| 3 1 2 1 | 28 47 1 2 | 76 102 | 38082 | 0.014822 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | -0.033885 |
| 3 1 2 1 | 22 48 1 2 | 70 103 | 38186 | -0.026038 |
| 3 1 2 1 | 23 48 1 2 | 71 103 | 38187 | -0.018886 |
| 3 1 2 1 | 25 48 1 2 | 73 103 | 38189 | 0.014950 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | 44887 | 0.016256 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | 44892 | 0.024137 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.052670 |
| 3 1 2 1 | 12 55 1 3 | 60 165 | 44996 | -0.036069 |
| 3 1 2 1 | 13 55 1 3 | 61 165 | 44997 | -0.029517 |
| 3 1 2 1 | 15 55 1 3 | 63 165 | 44999 | 0.021748 |
| 3 1 2 1 | 16 55 1 3 | 64 165 | 45000 | -0.015871 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.052670 |
| 2 1 3 1 | 15 46 1 2 | 94 101 | 37990 | -0.036069 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | 37991 | -0.029517 |
| 2 1 3 1 | 18 46 1 2 | 97 101 | 37993 | 0.021748 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | 37994 | -0.015871 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | -0.031990 |
| 2 1 3 1 | 22 48 1 2 | 101 103 | 38217 | -0.026300 |
| 2 1 3 1 | 23 48 1 2 | 102 103 | 38218 | -0.016062 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.057502 |
| 2 1 3 1 | 12 55 1 3 | 91 165 | 45027 | -0.038529 |
| 2 1 3 1 | 13 55 1 3 | 92 165 | 45028 | -0.034716 |
| 2 1 3 1 | 15 55 1 3 | 94 165 | 45030 | 0.028141 |
| 2 1 3 1 | 16 55 1 3 | 95 165 | 45031 | -0.018793 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | 45167 | 0.038192 |
| 4 2 1 2 | 13 2 1 1 | 13 167 | 45169 | 0.015539 |
| 4 2 1 2 | 14 2 1 1 | 14 167 | 45170 | -0.014159 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | 45171 | -0.022971 |
| 4 2 1 2 | 9 6 2 1 | 25 171 | 45621 | 0.013065 |
| 3 2 2 2 | 25 1 1 1 | 73 166 | 45119 | 0.014822 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | -0.031990 |
| 3 2 2 2 | 19 2 1 1 | 67 167 | 45223 | -0.026300 |
| 3 2 2 2 | 20 2 1 1 | 68 167 | 45224 | -0.016062 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | -0.033885 |
| 2 2 3 2 | 19 2 1 1 | 98 167 | 45254 | -0.026038 |
| 2 2 3 2 | 20 2 1 1 | 99 167 | 45255 | -0.018886 |
| 2 2 3 2 | 22 2 1 1 | 101 167 | 45257 | 0.014950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.191282
Printed all double excitations greater than 0.011681
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= 0.501959
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.414186 11.270573
2 0.501963 13.659099
Converged root to diff. -0.000004 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.027482152104014
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.3562 %
Double Excitation Contribution : 74.6438 %
||T1||/||T2|| : 0.5828
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 | | -0.128444 |
| 3 2 | 1 1 | 49 | | -0.128444 |
| 4 1 | 1 3 | 33 | | 0.441232 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.583165 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.398321 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.398321 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.222939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.100710
Printed all double excitations greater than 0.172793
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0646 %
Double Excitation Contribution : 8.9354 %
||T1||/||T2|| : 3.1924
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 | | -0.573103 |
| 2 3 | 2 1 | 81 | | -0.332863 |
| 3 2 | 1 1 | 49 | | 0.573103 |
| 3 2 | 2 1 | 50 | | 0.332863 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.027403 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.027403 |
| 4 2 2 1 | 4 1 1 3 | 97 63 | 10265 | 0.030860 |
| 4 2 2 1 | 9 1 1 3 | 102 63 | 10270 | 0.014213 |
| 4 2 2 1 | 4 2 1 3 | 97 64 | 10429 | 0.023880 |
| 4 2 2 1 | 9 2 1 3 | 102 64 | 10434 | 0.013424 |
| 1 2 3 1 | 40 1 1 3 | 149 63 | 10317 | 0.030860 |
| 1 2 3 1 | 41 1 1 3 | 150 63 | 10318 | 0.014213 |
| 1 2 3 1 | 40 2 1 3 | 149 64 | 10481 | 0.023880 |
| 1 2 3 1 | 41 2 1 3 | 150 64 | 10482 | 0.013424 |
| 3 1 1 2 | 1 1 3 1 | 63 94 | 15315 | -0.030860 |
| 3 1 1 2 | 2 1 3 1 | 64 94 | 15316 | -0.023880 |
| 3 1 1 2 | 1 2 3 1 | 63 95 | 15479 | -0.014213 |
| 3 1 1 2 | 2 2 3 1 | 64 95 | 15480 | -0.013424 |
| 3 1 1 2 | 1 20 3 1 | 63 113 | 18431 | 0.030860 |
| 3 1 1 2 | 2 20 3 1 | 64 113 | 18432 | 0.023880 |
| 3 1 1 2 | 1 25 3 1 | 63 118 | 19251 | 0.014213 |
| 3 1 1 2 | 2 25 3 1 | 64 118 | 19252 | 0.013424 |
| 4 1 1 1 | 11 45 1 2 | 11 100 | 37797 | 0.013976 |
| 4 1 1 1 | 7 46 1 2 | 7 101 | 37903 | 0.036053 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | 0.015053 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.023507 |
| 4 1 1 1 | 10 46 1 2 | 10 101 | 37906 | 0.021540 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | 37907 | -0.028523 |
| 4 1 1 1 | 12 46 1 2 | 12 101 | 37908 | 0.018942 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | 37910 | 0.020081 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | 38130 | 0.043048 |
| 4 1 1 1 | 16 48 1 2 | 16 103 | 38132 | 0.019256 |
| 4 1 1 1 | 1 48 2 2 | 17 103 | 38133 | 0.016169 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | 38134 | -0.025941 |
| 4 1 1 1 | 5 48 2 2 | 21 103 | 38137 | 0.013178 |
| 4 1 1 1 | 12 52 2 2 | 28 107 | 38584 | 0.013918 |
| 4 1 1 1 | 3 54 3 2 | 35 109 | 38811 | -0.012850 |
| 4 1 1 1 | 8 54 1 3 | 8 164 | 44834 | -0.013976 |
| 4 1 1 1 | 4 55 1 3 | 4 165 | 44940 | -0.036053 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | -0.015053 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | -0.023507 |
| 4 1 1 1 | 7 55 1 3 | 7 165 | 44943 | 0.021540 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | 44944 | 0.028523 |
| 4 1 1 1 | 9 55 1 3 | 9 165 | 44945 | -0.018942 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | 44947 | -0.020081 |
| 3 1 2 1 | 12 13 1 2 | 60 68 | 34326 | -0.021540 |
| 3 1 2 1 | 13 13 1 2 | 61 68 | 34327 | -0.016169 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | 37848 | -0.012524 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | 37850 | 0.017546 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | 37855 | 0.026288 |
| 3 1 2 1 | 29 45 1 2 | 77 100 | 37863 | 0.012420 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.055756 |
| 3 1 2 1 | 15 46 1 2 | 63 101 | 37959 | -0.038273 |
| 3 1 2 1 | 16 46 1 2 | 64 101 | 37960 | -0.036113 |
| 3 1 2 1 | 18 46 1 2 | 66 101 | 37962 | 0.029919 |
| 3 1 2 1 | 19 46 1 2 | 67 101 | 37963 | -0.019663 |
| 3 1 2 1 | 28 47 1 2 | 76 102 | 38082 | 0.016462 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | -0.032907 |
| 3 1 2 1 | 22 48 1 2 | 70 103 | 38186 | -0.026732 |
| 3 1 2 1 | 23 48 1 2 | 71 103 | 38187 | -0.019860 |
| 3 1 2 1 | 25 48 1 2 | 73 103 | 38189 | 0.016271 |
| 3 1 2 1 | 26 48 1 2 | 74 103 | 38190 | -0.012359 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | 44885 | 0.012524 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | 44887 | -0.017546 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | 44892 | -0.026288 |
| 3 1 2 1 | 26 54 1 3 | 74 164 | 44900 | -0.012420 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.055756 |
| 3 1 2 1 | 12 55 1 3 | 60 165 | 44996 | 0.037746 |
| 3 1 2 1 | 13 55 1 3 | 61 165 | 44997 | 0.031568 |
| 3 1 2 1 | 15 55 1 3 | 63 165 | 44999 | -0.023941 |
| 3 1 2 1 | 16 55 1 3 | 64 165 | 45000 | 0.017145 |
| 2 1 3 1 | 12 13 1 2 | 91 68 | 34357 | 0.021540 |
| 2 1 3 1 | 13 13 1 2 | 92 68 | 34358 | 0.016169 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.055756 |
| 2 1 3 1 | 15 46 1 2 | 94 101 | 37990 | -0.037746 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | 37991 | -0.031568 |
| 2 1 3 1 | 18 46 1 2 | 97 101 | 37993 | 0.023941 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | 37994 | -0.017145 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | -0.033434 |
| 2 1 3 1 | 22 48 1 2 | 101 103 | 38217 | -0.026732 |
| 2 1 3 1 | 23 48 1 2 | 102 103 | 38218 | -0.017211 |
| 2 1 3 1 | 25 48 1 2 | 104 103 | 38220 | 0.012409 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.055756 |
| 2 1 3 1 | 12 55 1 3 | 91 165 | 45027 | 0.038273 |
| 2 1 3 1 | 13 55 1 3 | 92 165 | 45028 | 0.036113 |
| 2 1 3 1 | 15 55 1 3 | 94 165 | 45030 | -0.029919 |
| 2 1 3 1 | 16 55 1 3 | 95 165 | 45031 | 0.019663 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | 45167 | -0.043048 |
| 4 2 1 2 | 13 2 1 1 | 13 167 | 45169 | -0.019256 |
| 4 2 1 2 | 14 2 1 1 | 14 167 | 45170 | 0.016169 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | 45171 | 0.025941 |
| 4 2 1 2 | 2 2 2 1 | 18 167 | 45174 | -0.013178 |
| 4 2 1 2 | 9 6 2 1 | 25 171 | 45621 | -0.013918 |
| 4 2 1 2 | 16 8 2 1 | 32 173 | 45848 | 0.012850 |
| 3 2 2 2 | 25 1 1 1 | 73 166 | 45119 | -0.016462 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | 0.033434 |
| 3 2 2 2 | 19 2 1 1 | 67 167 | 45223 | 0.026732 |
| 3 2 2 2 | 20 2 1 1 | 68 167 | 45224 | 0.017211 |
| 3 2 2 2 | 22 2 1 1 | 70 167 | 45226 | -0.012409 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | 0.032907 |
| 2 2 3 2 | 19 2 1 1 | 98 167 | 45254 | 0.026732 |
| 2 2 3 2 | 20 2 1 1 | 99 167 | 45255 | 0.019860 |
| 2 2 3 2 | 22 2 1 1 | 101 167 | 45257 | -0.016271 |
| 2 2 3 2 | 23 2 1 1 | 102 167 | 45258 | 0.012359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.190856
Printed all double excitations greater than 0.011957
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.414186
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.414973 11.292002
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.414973
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.414967 11.291818
Converged root to diff. 0.000007 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.114478116389051
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2918 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.6435 %
Double Excitation Contribution : 74.3565 %
||T1||/||T2|| : 0.5873
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 | | -0.128920 |
| 3 2 | 1 1 | 49 | | -0.128920 |
| 4 1 | 1 3 | 33 | | 0.444021 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.581656 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.397736 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.397736 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.222878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.101279
Printed all double excitations greater than 0.172460
*******************************************************************************
--------------------------
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= 0.503323
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4142424066 11.2721092810
2 0.4807584987 13.0821042190
3 0.5002720952 13.6130961928
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.115202413047143
@@ 4 2 -124.048686320957131
@@ 4 3 -124.029172724376579
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.5545 %
Double Excitation Contribution (+/-): 1.1004 % / 78.3451 %
||T1||/||T2|| : 0.5087
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 | | 0.272318 |
| 2 3 | 2 1 | 81 | | 0.160477 |
| 3 2 | 1 1 | 49 | | -0.272318 |
| 3 2 | 2 1 | 50 | | -0.160477 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.583023 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.410409 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.410409 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | 0.244519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.090674
Printed all double excitations greater than 0.178264
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9644 %
Double Excitation Contribution (+/-): 0.4523 % / 1.5833 %
||T1||/||T2|| : 6.9372
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 | | 0.444553 |
| 2 3 | 2 1 | 81 | | 0.264037 |
| 3 2 | 1 1 | 49 | | 0.444553 |
| 3 2 | 2 1 | 50 | | 0.264037 |
| 4 1 | 1 3 | 33 | | 0.643115 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.028728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.197954
Printed all double excitations greater than 0.028535
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6954 %
Double Excitation Contribution (+/-): 0.2902 % / 2.0144 %
||T1||/||T2|| : 6.5108
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 | | -0.378161 |
| 2 3 | 2 1 | 81 | | -0.220494 |
| 3 2 | 1 1 | 49 | | -0.378161 |
| 3 2 | 2 1 | 50 | | -0.220494 |
| 4 1 | 1 3 | 33 | | 0.755535 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.037787 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.037787 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.037796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.197682
Printed all double excitations greater than 0.030362
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= 0.500272
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.414279 11.273095
2 0.480754 13.081991
3 0.500269 13.613011
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -124.029175847403906
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.5578 %
Double Excitation Contribution (+/-): 1.1000 % / 78.3422 %
||T1||/||T2|| : 0.5087
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 | | 0.272335 |
| 2 3 | 2 1 | 81 | | 0.160496 |
| 3 2 | 1 1 | 49 | | -0.272335 |
| 3 2 | 2 1 | 50 | | -0.160496 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.583008 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.410405 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.410405 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | 0.244522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.090681
Printed all double excitations greater than 0.178261
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9638 %
Double Excitation Contribution (+/-): 0.4525 % / 1.5836 %
||T1||/||T2|| : 6.9363
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 | | 0.444712 |
| 2 3 | 2 1 | 81 | | 0.264130 |
| 3 2 | 1 1 | 49 | | 0.444712 |
| 3 2 | 2 1 | 50 | | 0.264130 |
| 4 1 | 1 3 | 33 | | 0.642803 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.028712 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.197953
Printed all double excitations greater than 0.028539
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6958 %
Double Excitation Contribution (+/-): 0.2900 % / 2.0141 %
||T1||/||T2|| : 6.5115
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 | | -0.378007 |
| 2 3 | 2 1 | 81 | | -0.220402 |
| 3 2 | 1 1 | 49 | | -0.378007 |
| 3 2 | 2 1 | 50 | | -0.220402 |
| 4 1 | 1 3 | 33 | | 0.755753 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.037790 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.037790 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.037806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.197682
Printed all double excitations greater than 0.030359
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= 0.480754
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.414507 11.279308
2 0.480800 13.083239
Converged root to diff. -0.000046 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.048644605459259
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.6251 %
Double Excitation Contribution (+/-): 1.0955 % / 78.2793 %
||T1||/||T2|| : 0.5097
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 | | 0.272771 |
| 2 3 | 2 1 | 81 | | 0.160779 |
| 3 2 | 1 1 | 49 | | -0.272771 |
| 3 2 | 2 1 | 50 | | -0.160779 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.582703 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.410295 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.410295 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | 0.244503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.090830
Printed all double excitations greater than 0.178185
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9696 %
Double Excitation Contribution (+/-): 0.4512 % / 1.5792 %
||T1||/||T2|| : 6.9463
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 | | 0.444776 |
| 2 3 | 2 1 | 81 | | 0.264170 |
| 3 2 | 1 1 | 49 | | 0.444776 |
| 3 2 | 2 1 | 50 | | 0.264170 |
| 4 1 | 1 3 | 33 | | 0.642724 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.028686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.197959
Printed all double excitations greater than 0.028498
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.414507
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.415273 11.300141
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.415273
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.415266 11.299962
Converged root to diff. 0.000007 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.114178831177995
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.8884 %
Double Excitation Contribution (+/-): 1.0840 % / 78.0276 %
||T1||/||T2|| : 0.5138
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 | | 0.274485 |
| 2 3 | 2 1 | 81 | | 0.161842 |
| 3 2 | 1 1 | 49 | | -0.274485 |
| 3 2 | 2 1 | 50 | | -0.161842 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.581573 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.409784 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.409784 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | 0.244261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.091408
Printed all double excitations greater than 0.177889
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -124.1581438539
Total MP2 energy: -124.5075311249
Total CC2 energy: -124.5117667692
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3197586 | 8.70107 | 70178.898 | 97.23 |
| ^1A1 | 2 | 0.3568556 | 9.71053 | 78320.752 | 97.40 |
| ^1A1 | 3 | 0.5174984 | 14.08185 | 113577.775 | 96.62 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2867748 | 7.80354 | 62939.792 | 99.44 |
| ^3A1 | 2 | 0.3253027 | 8.85194 | 71395.693 | 99.54 |
| ^3A1 | 3 | 0.4700578 | 12.79092 | 103165.760 | 98.60 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2474636 | 6.73383 | 54311.972 | 97.07 |
| ^1B1 | 2 | 0.3834616 | 10.43452 | 84160.095 | 96.93 |
| ^1B1 | 3 | 0.5775322 | 15.71545 | 126753.665 | 96.40 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1407562 | 3.83017 | 30892.421 | 99.70 |
| ^3B1 | 2 | 0.3668520 | 9.98255 | 80514.712 | 99.36 |
| ^3B1 | 3 | 0.5659632 | 15.40064 | 124214.570 | 99.21 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2474636 | 6.73383 | 54311.972 | 97.07 |
| ^1B2 | 2 | 0.3834616 | 10.43452 | 84160.095 | 96.93 |
| ^1B2 | 3 | 0.5775322 | 15.71545 | 126753.665 | 96.40 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1407562 | 3.83017 | 30892.421 | 99.70 |
| ^3B2 | 2 | 0.3668520 | 9.98255 | 80514.712 | 99.36 |
| ^3B2 | 3 | 0.5659632 | 15.40064 | 124214.570 | 99.21 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5015051 | 13.64665 | 110067.656 | 93.95 |
| ^1A2 | 2 | 0.5015688 | 13.64838 | 110081.635 | 94.53 |
| ^1A2 | 3 | 0.5048832 | 13.73857 | 110809.049 | 95.62 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4807783 | 13.08264 | 105518.641 | 98.73 |
| ^3A2 | 2 | 0.5008761 | 13.62953 | 109929.605 | 98.04 |
| ^3A2 | 3 | 0.5027106 | 13.67945 | 110332.229 | 98.99 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.1920081807
2 ^1A1 -124.1549111645
3 ^1A1 -123.9942683437
1 ^3A1 -124.2249919753
2 ^3A1 -124.1864640540
3 ^3A1 -124.0417089766
1 ^1B1 -124.2643032143
2 ^1B1 -124.1283051573
3 ^1B1 -123.9342345734
1 ^3B1 -124.3710105396
2 ^3B1 -124.1449147463
3 ^3B1 -123.9458035379
1 ^1B2 -124.2643032143
2 ^1B2 -124.1283051573
3 ^1B2 -123.9342345734
1 ^3B2 -124.3710105396
2 ^3B2 -124.1449147463
3 ^3B2 -123.9458035379
1 ^1A2 -124.0102616235
2 ^1A2 -124.0101979297
3 ^1A2 -124.0068835890
1 ^3A2 -124.0309884595
2 ^3A2 -124.0108906291
3 ^3A2 -124.0090561390
Total SCF energy: -124.1581438539
Total RSTAR energy: -124.5117667692
Total CCSD energy: -124.5166658257
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3216671 | 8.75301 | 70597.772 | 95.35 |
| ^1A1 | 2 | 0.3558332 | 9.68271 | 78096.354 | 94.34 |
| ^1A1 | 3 | 0.5055135 | 13.75572 | 110947.387 | 51.64 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2911525 | 7.92266 | 63900.596 | 99.07 |
| ^3A1 | 2 | 0.3295926 | 8.96867 | 72337.208 | 99.16 |
| ^3A1 | 3 | 0.4725335 | 12.85829 | 103709.122 | 98.40 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2474560 | 6.73362 | 54310.318 | 94.84 |
| ^1B1 | 2 | 0.3839015 | 10.44649 | 84256.636 | 93.77 |
| ^1B1 | 3 | 0.5653158 | 15.38303 | 124072.484 | 76.46 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1455093 | 3.95951 | 31935.597 | 99.49 |
| ^3B1 | 2 | 0.3691677 | 10.04557 | 81022.954 | 98.85 |
| ^3B1 | 3 | 0.5670493 | 15.43020 | 124452.924 | 98.36 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2474560 | 6.73362 | 54310.318 | 94.84 |
| ^1B2 | 2 | 0.3839015 | 10.44649 | 84256.636 | 93.77 |
| ^1B2 | 3 | 0.5653158 | 15.38303 | 124072.484 | 76.46 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1455093 | 3.95951 | 31935.597 | 99.49 |
| ^3B2 | 2 | 0.3691677 | 10.04557 | 81022.954 | 98.85 |
| ^3B2 | 3 | 0.5670493 | 15.43020 | 124452.924 | 98.36 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4389835 | 11.94535 | 96345.751 | 37.95 |
| ^1A2 | 2 | 0.5071996 | 13.80160 | 111317.447 | 93.97 |
| ^1A2 | 3 | 0.5091077 | 13.85352 | 111736.218 | 94.05 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4484213 | 12.20216 | 98417.094 | 40.55 |
| ^3A2 | 2 | 0.4842349 | 13.17670 | 106277.274 | 98.56 |
| ^3A2 | 3 | 0.5033227 | 13.69611 | 110466.568 | 98.28 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.1949987070
2 ^1A1 -124.1608326530
3 ^1A1 -124.0111523314
1 ^3A1 -124.2255132870
2 ^3A1 -124.1870732499
3 ^3A1 -124.0441322950
1 ^1B1 -124.2692098083
2 ^1B1 -124.1327643429
3 ^1B1 -123.9513499892
1 ^3B1 -124.3711565388
2 ^3B1 -124.1474980788
3 ^3B1 -123.9496165733
1 ^1B2 -124.2692098083
2 ^1B2 -124.1327643429
3 ^1B2 -123.9513499892
1 ^3B2 -124.3711565388
2 ^3B2 -124.1474980788
3 ^3B2 -123.9496165733
1 ^1A2 -124.0776822790
2 ^1A2 -124.0094662120
3 ^1A2 -124.0075581533
1 ^3A2 -124.0682445447
2 ^3A2 -124.0324309303
3 ^3A2 -124.0133431020
Total SCF energy: -124.1581438539
Total RSTAR energy: -124.5166658257
Total CC3 energy: -124.5294448196
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3161788 | 8.60366 | 69393.229 | 94.43 |
| ^1A1 | 2 | 0.3529554 | 9.60441 | 77464.763 | 93.38 |
| ^1A1 | 3 | 0.4787454 | 13.02733 | 105072.475 | 21.10 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2866433 | 7.79996 | 62910.922 | 98.85 |
| ^3A1 | 2 | 0.3276096 | 8.91471 | 71901.994 | 99.03 |
| ^3A1 | 3 | 0.4700647 | 12.79111 | 103167.267 | 97.74 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2454768 | 6.67976 | 53875.919 | 94.16 |
| ^1B1 | 2 | 0.3807307 | 10.36021 | 83560.732 | 92.71 |
| ^1B1 | 3 | 0.5504386 | 14.97820 | 120807.313 | 51.54 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1459100 | 3.97041 | 32023.532 | 99.40 |
| ^3B1 | 2 | 0.3659435 | 9.95783 | 80315.318 | 98.64 |
| ^3B1 | 3 | 0.5576893 | 15.17550 | 122398.642 | 65.31 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2454768 | 6.67976 | 53875.919 | 94.16 |
| ^1B2 | 2 | 0.3807307 | 10.36021 | 83560.732 | 92.71 |
| ^1B2 | 3 | 0.5504386 | 14.97820 | 120807.313 | 51.54 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1459100 | 3.97041 | 32023.532 | 99.40 |
| ^3B2 | 2 | 0.3659435 | 9.95783 | 80315.318 | 98.64 |
| ^3B2 | 3 | 0.5576893 | 15.17550 | 122398.642 | 65.31 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4149667 | 11.29182 | 91074.663 | 25.64 |
| ^1A2 | 2 | 0.5019627 | 13.65910 | 110168.070 | 91.06 |
| ^1A2 | 3 | 0.5046975 | 13.73352 | 110768.288 | 91.47 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4152660 | 11.29996 | 91140.349 | 20.89 |
| ^3A2 | 2 | 0.4808002 | 13.08324 | 105523.449 | 97.97 |
| ^3A2 | 3 | 0.5002690 | 13.61301 | 109796.347 | 97.70 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.2132660001
2 ^1A1 -124.1764893853
3 ^1A1 -124.0506993926
1 ^3A1 -124.2428015633
2 ^3A1 -124.2018352272
3 ^3A1 -124.0593801590
1 ^1B1 -124.2839680687
2 ^1B1 -124.1487141063
3 ^1B1 -123.9790061936
1 ^3B1 -124.3835348691
2 ^3B1 -124.1635013011
3 ^3B1 -123.9717555650
1 ^1B2 -124.2839680687
2 ^1B2 -124.1487141063
3 ^1B2 -123.9790061936
1 ^3B2 -124.3835348691
2 ^3B2 -124.1635013011
3 ^3B2 -123.9717555650
1 ^1A2 -124.1144781164
2 ^1A2 -124.0274821521
3 ^1A2 -124.0247473610
1 ^3A2 -124.1141788312
2 ^3A2 -124.0486446055
3 ^3A2 -124.0291758474
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 54657.817 13811.277
Date and time (Linux) : Wed Jan 22 16:32:28 2020
Host name : nazare034.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 15 hours 11 minutes 3 seconds
Total wall time used in DALTON: 3 hours 50 minutes 13 seconds
Date and time (Linux) : Wed Jan 22 16:32:28 2020
Host name : nazare034.cluster
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